Protein profile

PA3743

tRNA (guanine-N(1)-)-methyltransferase

Genome: NC_002516.2

Gene: trmD PA3743 Structure source: Experimental + AlphaFold UniProt Q9HXQ1

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Amino acids 252

Annotations 5

Features 20

PDB binders 93

Druggability 0.869

Overview

Basic information about this protein and its source genome.

Accession: PA3743
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: trmD PA3743
Status: annotated
Amino acids: 252
Structure source: Experimental + AlphaFold

2.1.1.228

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0052906 Catalysis of the reaction: S-adenosyl-L-methionine + guanine(37) in tRNA = N(1)-methylguanine(37) in tRNA + S-adenosyl-L-homocysteine. GO:0002939 The process whereby a guanine in tRNA is methylated at position N1 of the guanine. GO:0008033 The process in which a pre-tRNA molecule is converted to a mature tRNA, ready for addition of an aminoacyl group.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.869

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

2.1.1.228

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0052906 Catalysis of the reaction: S-adenosyl-L-methionine + guanine(37) in tRNA = N(1)-methylguanine(37) in tRNA + S-adenosyl-L-homocysteine.
GO:0002939 The process whereby a guanine in tRNA is methylated at position N1 of the guanine.
GO:0008033 The process in which a pre-tRNA molecule is converted to a mature tRNA, ready for addition of an aminoacyl group.

Sequence Features

Domain/signature hits from InterPro and related databases.

20 records

Show feature table

Start	End	DB	Term	Name
5	249	SUPERFAMILY	SSF75217	alpha/beta knot
5	249	InterPro	IPR029028	Alpha/beta knot methyltransferases
5	250	PIRSF	PIRSF000386	tRNA_mtase
5	250	InterPro	IPR002649	tRNA (guanine-N1-)-methyltransferase TrmD
27	225	Pfam	PF01746	tRNA (Guanine-1)-methyltransferase
27	225	InterPro	IPR016009	tRNA methyltransferase TRMD/TRM10-type domain
5	170	FunFam	G3DSA:3.40.1280.10:FF:000001	tRNA (guanine-N(1)-)-methyltransferase
171	252	Gene3D	G3DSA:1.10.1270.20	tRNA(m1g37)methyltransferase, domain 2
171	252	InterPro	IPR023148	tRNA (guanine-N(1)-)-methyltransferase, C-terminal domain superfamily
3	170	Gene3D	G3DSA:3.40.1280.10	-
3	170	InterPro	IPR029026	tRNA (guanine-N1-)-methyltransferase, N-terminal
5	234	NCBIfam	TIGR00088	tRNA (guanosine(37)-N1)-methyltransferase TrmD
5	234	InterPro	IPR002649	tRNA (guanine-N1-)-methyltransferase TrmD
9	225	CDD	cd18080	TrmD-like
9	225	InterPro	IPR002649	tRNA (guanine-N1-)-methyltransferase TrmD
6	248	PANTHER	PTHR46417	TRNA (GUANINE-N(1)-)-METHYLTRANSFERASE
6	248	InterPro	IPR002649	tRNA (guanine-N1-)-methyltransferase TrmD
171	250	FunFam	G3DSA:1.10.1270.20:FF:000001	tRNA (guanine-N(1)-)-methyltransferase
1	252	Hamap	MF_00605	tRNA (guanine-N(1)-)-methyltransferase [trmD].
1	252	InterPro	IPR002649	tRNA (guanine-N1-)-methyltransferase TrmD

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

5 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 6JKI	X-ray	2.59 Å	A,B	98.4% 5-252	PDBe RCSB PDBj File	Viewing
PDB 6JOE	X-ray	2.21 Å	A,B	97.6% 5-250	PDBe RCSB PDBj File	Loaded
PDB 5ZHN	X-ray	2.65 Å	A,B	97.6% 5-250	PDBe RCSB PDBj File	Loaded
PDB 6AFK	X-ray	2.75 Å	A,B	97.6% 5-250	PDBe RCSB PDBj File	Loaded
PDB 5ZHM	X-ray	2.76 Å	A,B	97.6% 5-250	PDBe RCSB PDBj File	Loaded
AlphaFold PA3743	AlphaFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
3				0.538
1				0.397

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

177 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
SFG	6JKI 2.59 Å Open crystal	381.4 Da LogP -2.06 TPSA 208.7	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
21W	4MCB	P43912	394.5 Da LogP 1.93 TPSA 115.6	✓ Ro5	✓ Clean	`c1cc(ccc1CNCc2[nH]ccn2)CNC(=O)c3csc4c3C(=O)NC=N4`
21X	4MCC	P43912	314.4 Da LogP 1.37 TPSA 100.9	✓ Ro5	✓ Clean	`c1cc(ccc1CN)CNC(=O)c2csc3c2C(=O)NC=N3`
22L	4MCD	P43912	228.3 Da LogP 2.65 TPSA 45.8	✓ Ro5	✓ Clean	`c1ccc(cc1)c2csc3c2C(=O)NC=N3`
4F9	4YPY	P43912	145.2 Da LogP 1.47 TPSA 41.6	✓ Ro5	✓ Clean	`c1cnccc1c2cnc[nH]2`
4FD	4YPW	P43912	227.3 Da LogP 1.79 TPSA 68.0	✓ Ro5	✓ Clean	`c1ccc(cc1)CNc2ccc(cn2)C(=O)N`
4FG	4YPX	P43912	137.1 Da LogP -0.24 TPSA 82.0	✓ Ro5	✓ Clean	`c1cc(ncc1C(=O)N)N`
4FL	4YPZ	P43912	145.2 Da LogP 1.47 TPSA 41.6	✓ Ro5	✓ Clean	`c1cnccc1c2[nH]ccn2`
4FM	4YQ0	P43912	252.7 Da LogP 1.24 TPSA 94.0	✓ Ro5	✓ Clean	`c1cc(ccc1CNC(=O)c2c(non2)N)Cl`
4FN	4YQ1	P43912	433.6 Da LogP 4.99 TPSA 84.2	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCCC2)NC(=O)c3cccc…`
4FV	4YQ8	P43912	212.2 Da LogP -0.70 TPSA 114.3	✓ Ro5	✓ Clean	`C1C[C@@H](C[C@@H]1NC(=O)c2c(non2)N)O`
4FX	4YQ6	P43912	257.3 Da LogP 1.80 TPSA 77.2	✓ Ro5	✓ Clean	`COc1ccccc1CNc2ccc(cn2)C(=O)N`
4G0	4YQ5	P43912	270.3 Da LogP 1.86 TPSA 71.2	✓ Ro5	✓ Clean	`CN(C)c1cccc(c1)CNc2ccc(cn2)C(=O)N`
4G1	4YQ3	P43912	377.4 Da LogP 3.61 TPSA 84.2	✓ Ro5	✓ Clean	`Cc1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4c3con4`
4G3	4YQ4	P43912	243.3 Da LogP 1.50 TPSA 88.2	✓ Ro5	✓ Clean	`c1cc(cc(c1)O)CNc2ccc(cn2)C(=O)N`
4G4	4YQ7	P43912	270.3 Da LogP 1.86 TPSA 71.2	✓ Ro5	✓ Clean	`CN(C)c1ccccc1CNc2ccc(cn2)C(=O)N`
4GM	4YQB	P43912	243.3 Da LogP 1.50 TPSA 88.2	✓ Ro5	Alert	`c1ccc(c(c1)CNc2ccc(cn2)C(=O)N)O`
4GN	4YQA	P43912	219.3 Da LogP 1.78 TPSA 68.0	✓ Ro5	✓ Clean	`c1cc(ncc1C(=O)N)NCC2CCCC2`
4GO	4YQ9	P43912	205.3 Da LogP 1.54 TPSA 68.0	✓ Ro5	✓ Clean	`c1cc(ncc1C(=O)N)NC2CCCC2`
4GS	4YQK	P43912	211.2 Da LogP -0.87 TPSA 106.1	✓ Ro5	✓ Clean	`C1CNCCC1NC(=O)c2c(non2)N`
4GT	4YQJ	P43912	221.3 Da LogP 0.51 TPSA 106.9	✓ Ro5	✓ Clean	`c1c(c(nc(n1)NC2CCCC2)N)C(=O)N`
4GX	4YQI	P43912	288.3 Da LogP 0.00 TPSA 101.4	✓ Ro5	✓ Clean	`c1ccnc(c1)CN2CCN(CC2)C(=O)c3c(non3)N`
4GY	4YQG	P43912	224.3 Da LogP 0.96 TPSA 94.0	✓ Ro5	✓ Clean	`C1CCC(CC1)CNC(=O)c2c(non2)N`
4GZ	4YQD	P43912	394.5 Da LogP 3.67 TPSA 97.1	✓ Ro5	✓ Clean	`Cc1cccc(c1)C(=O)NCCC2(CCCCC2)CNc3ccc(cn3)C(=O)N`
4H1	4YQO	P43912	262.4 Da LogP 1.36 TPSA 94.0	✓ Ro5	✓ Clean	`c1cc(ncc1C(=O)N)NC[C@@H]2CCC[C@@H](C2)CN`
4H3	4YQN	P43912	251.3 Da LogP -0.28 TPSA 108.5	✓ Ro5	✓ Clean	`c1cc(ncc1C(=O)N)N[C@@H]2C[C@@H]([C@H](C2)O)CO`
4H4	4YQL	P43912	323.3 Da LogP -0.41 TPSA 154.2	✓ Ro5	✓ Clean	`c1cc(ccc1[C@H]2C[C@@H]2NC(=O)c3c(non3)N)S(=O)(=…`
4H6	4YQP	P43912	312.4 Da LogP 1.63 TPSA 80.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)CNc2ccc(cn2)C(=O)N)N3CCOCC3`
4H7	4YQQ	P43912	325.4 Da LogP 1.54 TPSA 74.5	✓ Ro5	✓ Clean	`CN1CCN(CC1)c2ccccc2CNc3ccc(cn3)C(=O)N`
4H8	4YQT	P43912	223.3 Da LogP 0.62 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(C)CNc1ncc(c(n1)N)C(=O)N`
4H9	4YQS	P43912	218.2 Da LogP 0.56 TPSA 83.0	✓ Ro5	✓ Clean	`COc1ccc(cc1)C(=O)n2c(ncn2)N`
4HQ	4YQR	P43912	211.2 Da LogP -0.96 TPSA 88.5	✓ Ro5	✓ Clean	`CN1CCN(CC1)C(=O)c2c(non2)N`
58G	5D9F	P43912	281.4 Da LogP 2.93 TPSA 68.0	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H]2CC[C@H](C2)Nc3ccc(cn3)C(=O)N`
5OB	6QO6	B1MDI3	148.2 Da LogP 1.57 TPSA 37.9	✓ Ro5	✓ Clean	`COc1ccc2c(c1)[nH]cn2`
6GU	6QOH	B1MDI3	169.6 Da LogP 0.59 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(nc(n2)N)Cl`
6SD	6QOT	B1MDI3	189.2 Da LogP 1.67 TPSA 63.9	✓ Ro5	✓ Clean	`COc1ccc(cc1)c2cc([nH]n2)N`
97T	6QO4	B1MDI3	161.2 Da LogP 2.05 TPSA 46.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2ccno2)O`
9D0	5ZHN 2.65 Å Open crystal	Q02RL6	426.6 Da LogP 4.36 TPSA 86.9	✓ Ro5	✓ Clean	`CCCCCCCCNCc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3`
9D3	5ZHM 2.76 Å Open crystal	Q02RL6	370.5 Da LogP 2.76 TPSA 78.1	✓ Ro5	✓ Clean	`CCN(CC)Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3`
9WO	6AFK 2.75 Å Open crystal	Q02RL6	386.5 Da LogP 3.35 TPSA 89.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc([nH]2)C(=O)N[C@H]3CCCN(C3)c4cc(n[…`
ABV	6QOI	B1MDI3	150.2 Da LogP 1.88 TPSA 38.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)nc(s2)N`
ADE	6QOF	B1MDI3	135.1 Da LogP -0.06 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N`
ADN	3AXZ	P43912	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
BWR	6JOE 2.21 Å Open crystal	Q02RL6	397.5 Da LogP 1.84 TPSA 104.1	✓ Ro5	✓ Clean	`c1cc(ccc1CNC(=O)c2csc3c2C(=O)NC=N3)CN4CCC(CC4)N`
EFW	4YQC	P43912	221.3 Da LogP 0.51 TPSA 88.2	✓ Ro5	✓ Clean	`c1cc(ncc1C(=O)N)N[C@@H]2CC[C@H](C2)O`
EFY	4YQ2	P43912	419.5 Da LogP 4.60 TPSA 84.2	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4…`
FBB	6QOD	B1MDI3	168.2 Da LogP 2.02 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc2c(cc1F)sc(n2)N`
FLC	4YPY	P43912	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
GOJ	6QOS	B1MDI3	140.1 Da LogP 0.59 TPSA 55.0	✓ Ro5	✓ Clean	`CCOC(=O)c1c[nH]nc1`
J9N	6QO3	B1MDI3	165.2 Da LogP 1.72 TPSA 54.7	✓ Ro5	✓ Clean	`c1cc(sc1)c2cc([nH]n2)N`
J9Q	6QOC	B1MDI3	160.2 Da LogP 1.92 TPSA 52.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2cnco2)N`
J9T	6QOK	B1MDI3	152.2 Da LogP 0.45 TPSA 65.2	✓ Ro5	✓ Clean	`COC(=O)c1ccnc(c1)N`
J9W	6QON	B1MDI3	163.1 Da LogP 0.48 TPSA 63.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=O)O2`
JA5	6QOX	B1MDI3	211.2 Da LogP 1.51 TPSA 62.3	✓ Ro5	✓ Clean	`COC(=O)c1cc2cc(sc2[nH]1)CO`
JA8	6QOG	B1MDI3	229.1 Da LogP 2.64 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc2c(cc1Br)nc(s2)N`
JAB	6QOO	B1MDI3	128.2 Da LogP 0.31 TPSA 52.0	✓ Ro5	✓ Clean	`c1cnoc1C(=S)N`
JAE	6QOQ	B1MDI3	150.2 Da LogP 1.88 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc2c(cc1N)scn2`
JAH	6QOV	B1MDI3	184.2 Da LogP 2.21 TPSA 38.9	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cn2)CN`
JAW	6QO2	B1MDI3	160.2 Da LogP 1.27 TPSA 58.9	✓ Ro5	✓ Clean	`c1cc2c(cc[nH]2)cc1C(=O)N`
JB5	6QOL	B1MDI3	145.2 Da LogP 1.21 TPSA 51.8	✓ Ro5	✓ Clean	`c1cc2c(cc1N)nccn2`
JB8	6QOU	B1MDI3	161.0 Da LogP -0.15 TPSA 56.2	✓ Ro5	✓ Clean	`B(c1ccc2cc[nH]c2c1)(O)O`
JBH	6QOJ	B1MDI3	148.2 Da LogP 0.94 TPSA 44.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(NC=N2)O`
JBK	6QOR	B1MDI3	154.1 Da LogP 0.88 TPSA 89.4	✓ Ro5	✓ Clean	`c1cc(c(c(c1)O)N)[N+](=O)[O-]`
JBN	6QOA	B1MDI3	112.1 Da LogP -0.23 TPSA 69.1	✓ Ro5	✓ Clean	`c1cnoc1C(=O)N`
JBQ	6QOP	B1MDI3	166.2 Da LogP 1.08 TPSA 44.6	✓ Ro5	✓ Clean	`c1cc2c(c(c1)F)C(NC=N2)O`
JBZ	6QOW	B1MDI3	209.2 Da LogP 2.00 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc2c(c1)sc(n2)C(=O)O`
JCE	6QQX	B1MDI3	289.3 Da LogP 3.06 TPSA 72.5	✓ Ro5	✓ Clean	`c1ccnc(c1)Cn2ccc3c2cc(cc3)c4cc(n[nH]4)N`
JCH	6QQT	B1MDI3	318.4 Da LogP 3.67 TPSA 68.9	✓ Ro5	✓ Clean	`COc1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N`
JCK	6QR6	B1MDI3	396.5 Da LogP 4.13 TPSA 86.7	✓ Ro5	✓ Clean	`c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5…`
JCQ	6QRE	B1MDI3	232.2 Da LogP 1.78 TPSA 64.2	✓ Ro5	✓ Clean	`COc1cccc(c1)COC(=O)c2c[nH]nc2`
JCZ	6QQS	B1MDI3	198.2 Da LogP 2.14 TPSA 70.5	✓ Ro5	✓ Clean	`c1cc(cc2c1cc[nH]2)c3cc([nH]n3)N`
JD2	6QQY	B1MDI3	314.4 Da LogP 2.93 TPSA 96.3	✓ Ro5	✓ Clean	`c1ccnc(c1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N`
JD8	6QR4	B1MDI3	334.4 Da LogP 2.97 TPSA 86.7	✓ Ro5	✓ Clean	`CN1CCCCC1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N`
JDE	6QQQ	B1MDI3	309.3 Da LogP 2.84 TPSA 77.1	✓ Ro5	✓ Clean	`COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3`
JDH	6QR8	B1MDI3	425.5 Da LogP 3.28 TPSA 89.9	✓ Ro5	✓ Clean	`CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH…`
JDK	6QRA	B1MDI3	385.5 Da LogP 4.65 TPSA 62.9	✓ Ro5	✓ Clean	`c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)CN5CCCCC5`
JDN	6QQR	B1MDI3	161.0 Da LogP -0.15 TPSA 56.2	✓ Ro5	✓ Clean	`B(c1ccc2c(c1)cc[nH]2)(O)O`
JDQ	6QQW	B1MDI3	288.4 Da LogP 3.66 TPSA 59.6	✓ Ro5	✓ Clean	`c1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N`
JE8	6QR3	B1MDI3	334.4 Da LogP 2.83 TPSA 86.7	✓ Ro5	✓ Clean	`CN1CCCC(C1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N`
JEB	6QQZ	B1MDI3	314.4 Da LogP 2.93 TPSA 96.3	✓ Ro5	✓ Clean	`c1cc(cnc1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N`
JEE	6QR9	B1MDI3	412.5 Da LogP 3.37 TPSA 95.9	✓ Ro5	✓ Clean	`c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5…`
JEH	6QRD	B1MDI3	453.6 Da LogP 4.06 TPSA 89.9	✓ Ro5	✓ Clean	`CC(C)N1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c…`
JEK	6QR7	B1MDI3	410.5 Da LogP 4.52 TPSA 86.7	✓ Ro5	✓ Clean	`c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5…`
JEQ	6QRB	B1MDI3	410.5 Da LogP 4.40 TPSA 86.7	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2CCCC(C2)Cn3ccc4c3cc(cc4)c5c(c([nH]…`
JET	6QRG	B1MDI3	290.3 Da LogP 1.32 TPSA 90.5	✓ Ro5	✓ Clean	`COC(=O)COc1cccc(c1)COC(=O)c2c[nH]nc2`
JEW	6QQV	B1MDI3	313.4 Da LogP 3.53 TPSA 83.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)C#N`
JF5	6QRF	B1MDI3	202.2 Da LogP 1.77 TPSA 55.0	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)c2c[nH]nc2`
JF8	6QQU	B1MDI3	223.2 Da LogP 2.01 TPSA 94.3	✓ Ro5	✓ Clean	`c1cc(cc2c1cc[nH]2)c3c(c([nH]n3)N)C#N`
JFB	6QR0	B1MDI3	314.4 Da LogP 2.93 TPSA 96.3	✓ Ro5	✓ Clean	`c1cc(cc2c1ccn2Cc3ccncc3)c4c(c([nH]n4)N)C#N`
JFE	6QRC	B1MDI3	318.4 Da LogP 3.67 TPSA 68.9	✓ Ro5	✓ Clean	`COc1cccc(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N`
JFH	6QR5	B1MDI3	371.5 Da LogP 4.26 TPSA 62.9	✓ Ro5	✓ Clean	`c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)CN5CCCC5`
JFT	6QR1	B1MDI3	348.8 Da LogP 3.58 TPSA 96.3	✓ Ro5	✓ Clean	`c1cc(cnc1)Cn2cc(c3c2cc(cc3)c4c(c(n[nH]4)N)C#N)Cl`
JQB	6QR2	B1MDI3	330.4 Da LogP 2.63 TPSA 116.5	✓ Ro5	✓ Clean	`c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL4513615	7.60	454.6 Da LogP 5.14 TPSA 86.9	1 viol.	✓ Clean	`CCCCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)c…`
CHEMBL4447065	7.10	422.0 Da LogP 2.16 TPSA 112.9	✓ Ro5	✓ Clean	`Cl.NCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1`
CHEMBL4463176	7.07	384.5 Da LogP 3.19 TPSA 86.9	✓ Ro5	✓ Clean	`CCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1`
CHEMBL4543513	6.96	436.0 Da LogP 2.56 TPSA 112.9	✓ Ro5	✓ Clean	`Cl.NCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1`
CHEMBL4555967	6.96	402.5 Da LogP 1.01 TPSA 116.3	✓ Ro5	✓ Clean	`O=C(NCc1ccc(CNCCOCCO)cc1)c1csc2nc[nH]c(=O)c12`
CHEMBL4580116	6.89	404.5 Da LogP 3.20 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(CNCc2ccccc2)cc1)c1csc2nc[nH]c(=O)c12`
CHEMBL4437560	6.85	464.0 Da LogP 3.34 TPSA 112.9	✓ Ro5	✓ Clean	`Cl.NCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)…`
CHEMBL4469887	6.82	370.5 Da LogP 2.80 TPSA 86.9	✓ Ro5	✓ Clean	`CCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1`
CHEMBL4460223	6.68	430.5 Da LogP 2.06 TPSA 105.3	✓ Ro5	✓ Clean	`CCOCCOCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1`
CHEMBL4458857	6.43	454.6 Da LogP 5.10 TPSA 78.1	1 viol.	✓ Clean	`CCCCCCCCN(CC)Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23…`
CHEMBL4544475	6.42	482.7 Da LogP 5.93 TPSA 86.9	1 viol.	✓ Clean	`CCCCCCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23…`
CHEMBL4442893	6.35	482.0 Da LogP 1.42 TPSA 131.4	✓ Ro5	✓ Clean	`Cl.NCCOCCOCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23…`
9D6	6.31	424.6 Da LogP 4.07 TPSA 78.1	✓ Ro5	✓ Clean	`CCN(Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3)C4CCCC…`
CHEMBL4547571	6.16	467.5 Da LogP 0.95 TPSA 166.4	✓ Ro5	✓ Clean	`O=C(NCc1ccc(CNC(=O)c2cc(=O)c(O)cn2O)cc1)c1csc2n…`
CHEMBL4453557	6.14	448.6 Da LogP 3.97 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1)c1csc2nc…`
CHEMBL4584637	6.10	396.5 Da LogP 3.34 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(CNC2CCCCC2)cc1)c1csc2nc[nH]c(=O)c12`

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL5275681	P0A873	8.05	298.4 Da LogP 2.03 TPSA 94.0	✓ Ro5	✓ Clean	`CC(C)(CNc1ccc(C(N)=O)cn1)c1cccc(CN)c1`
CHEMBL5268562	P0A873	7.96	337.4 Da LogP 1.69 TPSA 83.3	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC2(c3cccc(N4CCNCC4)c3)CC2)nc1`
CHEMBL5270264	P0A873	7.89	327.4 Da LogP 0.44 TPSA 93.2	✓ Ro5	✓ Clean	`NC(=O)c1cnc2c(c1)cc(C1CC1)n2CC(=O)N1CCNCC1`
CHEMBL5276443	P0A873	7.57	269.3 Da LogP 2.57 TPSA 68.0	✓ Ro5	✓ Clean	`CC(C)(CNc1ccc(C(N)=O)cn1)c1ccccc1`
CHEMBL5270195	P0A873	7.44	381.5 Da LogP 1.75 TPSA 93.3	✓ Ro5	✓ Clean	`CN(C(=O)Cn1c(C2CC2)cc2cc(C(N)=O)cnc21)[C@@H]1C[…`
CHEMBL5290255	P0A873	7.43	355.4 Da LogP 1.22 TPSA 93.3	✓ Ro5	✓ Clean	`CN(C(=O)Cn1c(C2CC2)cc2cc(C(N)=O)cnc21)C1CCNCC1`
CHEMBL5271729	P0A873	7.42	341.4 Da LogP 0.79 TPSA 84.5	✓ Ro5	✓ Clean	`CN1CCN(C(=O)Cn2c(C3CC3)cc3cc(C(N)=O)cnc32)CC1`
CHEMBL5276347	P0A873	7.41	369.5 Da LogP 1.57 TPSA 84.5	✓ Ro5	✓ Clean	`CN1CCC(N(C)C(=O)Cn2c(C3CC3)cc3cc(C(N)=O)cnc32)C…`
CHEMBL5291180	P0A873	7.30	353.5 Da LogP 1.98 TPSA 83.3	✓ Ro5	✓ Clean	`CC(C)(CNc1ccc(C(N)=O)cn1)c1cccc(N2CCNCC2)c1`
CHEMBL5269867	P0A873	7.02	369.5 Da LogP 1.47 TPSA 93.3	✓ Ro5	✓ Clean	`CC(C)[C@H]1CN(C(=O)Cn2c(C3CC3)cc3cc(C(N)=O)cnc3…`
CHEMBL5277663	P0A873	6.92	341.4 Da LogP -0.03 TPSA 110.3	✓ Ro5	✓ Clean	`NC(=O)c1cnc2c(c1)cc(C1CC1)n2CC(=O)N1CCNC(=O)C1`
CHEMBL5288117	P0A873	6.89	339.4 Da LogP 1.95 TPSA 92.1	✓ Ro5	✓ Clean	`CC(C)(CNc1ccc(C(N)=O)cn1)c1cccc(NC2CNC2)c1`
CHEMBL5268458	P0A873	6.85	207.3 Da LogP 1.64 TPSA 68.0	✓ Ro5	✓ Clean	`CC(C)(C)CNc1ccc(C(N)=O)cn1`
CHEMBL5279532	P0A873	6.57	253.3 Da LogP 2.28 TPSA 68.0	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC2(c3ccccc3)CC2)nc1`
CHEMBL5287055	P0A873	6.51	320.4 Da LogP 2.52 TPSA 86.9	✓ Ro5	✓ Clean	`NCc1ccc(Cn2c(C3CC3)cc3cc(C(N)=O)cnc32)cc1`
CHEMBL5289815	P0A873	6.51	311.4 Da LogP 1.20 TPSA 83.3	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NCc2cccc(N3CCNCC3)c2)nc1`
CHEMBL5288124	P0A873	6.10	287.3 Da LogP -0.43 TPSA 93.2	✓ Ro5	✓ Clean	`NC(=O)c1cnc2c(ccn2CC(=O)N2CCNCC2)c1`
CHEMBL5274574	P0A873	6.08	315.4 Da LogP 0.35 TPSA 93.3	✓ Ro5	✓ Clean	`CN(C(=O)Cn1ccc2cc(C(N)=O)cnc21)C1CCNCC1`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC12959084	1.000	229.1 Da LogP 2.64 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1nc2cc(Br)ccc2s1`
ZINC13650200	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC19286084	1.000	211.2 Da LogP -0.96 TPSA 88.5	✓ Ro5	✓ Clean	`CN1CCN(C(=O)c2nonc2N)CC1`
ZINC205994753	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC205994774	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC27723577	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC340142	1.000	209.2 Da LogP 2.00 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc2nc(C(=O)O)sc2c1`
ZINC340313	1.000	252.7 Da LogP 1.24 TPSA 94.0	✓ Ro5	✓ Clean	`Nc1nonc1C(=O)NCc1ccc(Cl)cc1`
ZINC38192471	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@@H](N…`
ZINC38192472	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@@H](…`
ZINC4217451	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N…`
ZINC169753282	0.881	385.5 Da LogP 3.96 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1cc2…`
ZINC169753283	0.881	385.5 Da LogP 3.96 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1cc2c…`
ZINC169753473	0.839	403.5 Da LogP 4.10 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1…`
ZINC169753474	0.839	403.5 Da LogP 4.10 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1c…`
ZINC169753361	0.825	419.9 Da LogP 4.61 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c…`
ZINC169753362	0.825	419.9 Da LogP 4.61 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1…`
ZINC169753877	0.813	415.5 Da LogP 3.97 TPSA 86.0	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4cc5ccccc5[nH]…`
ZINC169753878	0.813	415.5 Da LogP 3.97 TPSA 86.0	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4cc5ccccc5[nH]4…`
ZINC45237131	0.778	209.2 Da LogP 2.00 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc2sc(C(=O)O)nc2c1`
ZINC45237405	0.778	207.3 Da LogP 2.51 TPSA 39.2	✓ Ro5	✓ Clean	`COc1ccc2nc(C(C)=O)sc2c1`
ZINC536955593	0.771	220.3 Da LogP 1.04 TPSA 80.0	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NNC2CCCC2)nc1`
ZINC215440524	0.769	313.3 Da LogP 1.73 TPSA 91.9	✓ Ro5	✓ Clean	`O=Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1`
ZINC2565204	0.757	208.2 Da LogP 1.40 TPSA 65.2	✓ Ro5	✓ Clean	`COc1ccc2nc(C(N)=O)sc2c1`
ZINC51698	0.757	223.3 Da LogP 2.09 TPSA 48.4	✓ Ro5	✓ Clean	`COC(=O)c1nc2ccc(OC)cc2s1`
ZINC675050741	0.757	263.3 Da LogP 1.24 TPSA 105.3	✓ Ro5	✓ Clean	`NC(=O)c1ccc(N[C@H]2CC[C@@H](C(=O)O)CC2)nc1`
ZINC169754047	0.750	389.4 Da LogP 3.71 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1c…`
ZINC169754048	0.750	389.4 Da LogP 3.71 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cc…`
ZINC13522400	0.737	400.4 Da LogP -2.42 TPSA 199.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S@](=O)CC[C@H](N)…`
ZINC13522403	0.737	400.4 Da LogP -2.42 TPSA 199.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S@@](=O)CC[C@H](N…`
ZINC13522378	0.732	370.4 Da LogP -1.83 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[…`
ZINC13522407	0.732	370.4 Da LogP -1.83 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[…`
ZINC256828117	0.732	370.4 Da LogP -1.83 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[…`
ZINC256828118	0.732	370.4 Da LogP -1.83 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[…`
ZINC1775937521	0.726	423.5 Da LogP -1.02 TPSA 194.7	2 viol.	✓ Clean	`CCCN[C@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc…`
ZINC95921230	0.726	423.5 Da LogP -1.02 TPSA 194.7	2 viol.	✓ Clean	`CCCN[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cn…`
ZINC12501055	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)…`
ZINC13509082	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@@H](N)C(=O)O…`
ZINC13509104	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@@H](N)C(=O)O…`
ZINC1532516	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@H](N)C(=O)O)…`
ZINC15637018	0.724	250.3 Da LogP 3.23 TPSA 66.6	✓ Ro5	✓ Clean	`c1nc2ccc(Oc3ccc4nc[nH]c4c3)cc2[nH]1`
ZINC33821012	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)…`
ZINC33821013	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)…`
ZINC4228232	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)…`
ZINC45789230	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CSCC[C@H](N)C(=O)O…`
ZINC45789233	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CSCC[C@H](N)C(=O)O)[…`
ZINC4774482	0.724	229.1 Da LogP 2.64 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1nc2ccc(Br)cc2s1`
ZINC49014951	0.724	416.4 Da LogP -2.76 TPSA 216.8	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CS(=O)(=O)CC[C@H](N)…`
ZINC49014955	0.724	416.4 Da LogP -2.76 TPSA 216.8	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CS(=O)(=O)CC[C@@H](N…`
ZINC75397963	0.718	223.3 Da LogP 2.39 TPSA 59.4	✓ Ro5	✓ Clean	`CCOc1ccc2nc(C(=O)O)sc2c1`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.