Protein profile

PA2832

thiopurine S-methyltransferase

Genome: NC_002516.2

Gene: PA2832 tpm Structure source: AlphaFold UniProt Q9I011

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Amino acids 218

Annotations 6

Features 16

PDB binders 2

Druggability 0.735

Overview

Basic information about this protein and its source genome.

Accession: PA2832
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2832 tpm
Status: annotated
Amino acids: 218
Structure source: AlphaFold

2.1.1.67

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0008119 Catalysis of the reaction: S-adenosyl-L-methionine + a thiopurine = S-adenosyl-L-homocysteine + a thiopurine S-methylether. GO:0032259 The process in which a methyl group is covalently attached to a molecule. GO:0010038 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a metal ion stimulus. GO:0008757 Catalysis of the transfer of a methyl group from S-adenosyl-L-methionine to a substrate.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.909
Human E-value: 4.0200000000000003e-29
Gut microbiome off-target: hit
Essential (DEG): N
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 0.735

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MQADFWHARWANNQIGFHLDEINPYLMRHLSRLRLQAGEQILVPLCGKTLDLAWLAAQGLEVLGVELSEKAVSDFFEEHDLHPEIDQLDGFRRYRVAGITLLQGDFFALQAEHLAQCRAFYDRAALIALPPEMRERYAGHLQAVLPTRSLGLLVTIDYPQAEMAGPPFAVPDEEVRGYYAGGWRIEELERGDVLGVNWKFLERGVSWLDEAVYLLERG

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

2.1.1.67

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0008119 Catalysis of the reaction: S-adenosyl-L-methionine + a thiopurine = S-adenosyl-L-homocysteine + a thiopurine S-methylether.
GO:0032259 The process in which a methyl group is covalently attached to a molecule.
GO:0010038 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a metal ion stimulus.
GO:0008757 Catalysis of the transfer of a methyl group from S-adenosyl-L-methionine to a substrate.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
16	218	Gene3D	G3DSA:3.40.50.150	Vaccinia Virus protein VP39
16	218	InterPro	IPR029063	S-adenosyl-L-methionine-dependent methyltransferase superfamily
4	216	NCBIfam	TIGR03840	thiopurine S-methyltransferase
4	216	InterPro	IPR022474	Thiopurine S-methyltransferase, Se/Te detoxification
1	218	PIRSF	PIRSF023956	TPMT
1	218	InterPro	IPR025835	Thiopurine S-methyltransferase
1	214	PANTHER	PTHR10259	THIOPURINE S-METHYLTRANSFERASE
1	217	Pfam	PF05724	Thiopurine S-methyltransferase (TPMT)
1	217	InterPro	IPR008854	TPMT family
1	216	SUPERFAMILY	SSF53335	S-adenosyl-L-methionine-dependent methyltransferases
1	216	InterPro	IPR029063	S-adenosyl-L-methionine-dependent methyltransferase superfamily
1	217	Hamap	MF_00812	Thiopurine S-methyltransferase [tpm].
1	217	InterPro	IPR025835	Thiopurine S-methyltransferase
1	218	FunFam	G3DSA:3.40.50.150:FF:000101	Thiopurine S-methyltransferase
3	213	ProSiteProfiles	PS51585	Thiopurine or thiol or thiocyanate S-methyltransferase (TPMT) family profile.
3	213	InterPro	IPR008854	TPMT family

3D Structure

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

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Structural evidence

0 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA2832	AlphaFold	—	—	full sequence	—	Viewing

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
1				0.735
3				0.296

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.

54 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.

No PDB structure with a co-crystallized ligand found for this exact protein.

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
B3P	2H11	P51580	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
PM6	3BGD	O55060	152.2 Da LogP 0.64 TPSA 54.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)S`

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

No ChEMBL bioactivity data found for this exact protein.

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
CHEMBL415511	P51580	6.13	499.8 Da LogP 3.20 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(I)c(I)c(I)c1`
CHEMBL4591248	P51580	6.00	509.5 Da LogP -0.62 TPSA 225.7	3 viol.	✓ Clean	`NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2…`

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
ZINC3860801	1.000	499.8 Da LogP 3.20 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(I)c(I)c(I)c1`
ZINC4521259	1.000	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`OCC(CO)(CO)NCCCNC(CO)(CO)CO`
ZINC4099416	0.682	389.9 Da LogP 2.30 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(I)c(O)c(I)c1`
ZINC3860167	0.652	388.9 Da LogP 2.18 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1c(I)cc(C(=O)O)cc1I`
ZINC40434525	0.652	452.8 Da LogP 3.36 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(I)c(Br)c(I)c1`
ZINC71793111	0.652	391.9 Da LogP 2.73 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(I)c(F)c(I)c1`
ZINC13650200	0.643	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)…`
ZINC205994753	0.643	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	0.643	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	0.643	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)…`
ZINC38192471	0.643	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	0.643	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	0.643	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…`
ZINC115591405	0.636	373.6 Da LogP 4.55 TPSA 72.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCCCNC(CO)(CO)CO`
ZINC115591837	0.636	317.5 Da LogP 2.99 TPSA 72.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCNC(CO)(CO)CO`
ZINC143575268	0.636	289.5 Da LogP 2.21 TPSA 72.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCNC(CO)(CO)CO`
ZINC2322313	0.636	233.4 Da LogP 0.65 TPSA 72.7	✓ Ro5	✓ Clean	`CCCCCCCCNC(CO)(CO)CO`
ZINC97996983	0.636	345.6 Da LogP 3.77 TPSA 72.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCNC(CO)(CO)CO`
ZINC45919841	0.609	316.9 Da LogP 3.30 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(I)c(Cl)c1`
ZINC5046520	0.609	280.0 Da LogP 1.40 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(O)c1cc(O)c(I)c(O)c1`
ZINC4014502	0.591	373.9 Da LogP 2.59 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(I)cc(I)c1`
ZINC6091324	0.591	292.0 Da LogP 1.69 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cc(I)cc(C(=O)O)c1`
ZINC13522378	0.583	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	0.583	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)[…`
ZINC1611594	0.583	243.3 Da LogP -2.43 TPSA 127.1	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC(CO)(CO)CO`
ZINC231425628	0.583	276.1 Da LogP 2.61 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1cc(C(=O)O)cc(C)c1I`
ZINC238647504	0.583	284.0 Da LogP 2.27 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(F)c(I)c(F)c1`
ZINC256828117	0.583	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	0.583	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)[…`
ZINC31576361	0.583	373.9 Da LogP 2.59 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(I)c(I)c1`
ZINC5273895	0.583	257.3 Da LogP -2.04 TPSA 127.1	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC(CO)(CO)CO`
ZINC49014951	0.581	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	0.581	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…`
ZINC391981	0.579	210.1 Da LogP 0.78 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1`
ZINC575419799	0.577	278.0 Da LogP 2.00 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1cc(C(=O)O)cc(I)c1O`
ZINC83356726	0.577	284.0 Da LogP 2.27 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(F)c(F)c(I)c1`
ZINC97053966	0.577	316.9 Da LogP 3.30 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(Cl)c(I)c1`
ZINC1775937521	0.570	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	0.570	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…`
ZINC13522400	0.568	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	0.568	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…`
ZINC12501055	0.560	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	0.560	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	0.560	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	0.560	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)…`
ZINC33821012	0.560	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	0.560	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	0.560	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	0.560	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)[…`
ZINC5159812	0.560	494.0 Da LogP 3.96 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2I)c(I)c1`

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.