Protein profile

KP13_03038

Molybdenum cofactor biosynthesis protein B

Genome: KpKP13

Gene: AHE45576.1 moaB Structure source: AlphaFold + ColabFold UniProt A0A0H3GQH9

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Amino acids 170

Annotations 3

Features 21

PDB binders 10

Druggability 0.454

Overview

Basic information about this protein and its source genome.

Accession: KP13_03038
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45576.1 moaB
Status: annotated
Amino acids: 170
Structure source: AlphaFold + ColabFold

GO:0006777 The chemical reactions and pathways resulting in the formation of the Mo-molybdopterin cofactor, essential for the catalytic activity of some enzymes. The cofactor consists of a mononuclear molybdenum (Mo) ion coordinated by one or two molybdopterin ligands. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0005525 Binding to GTP, guanosine triphosphate.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 34.091
Human E-value: 6.74e-09
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 44.828
DEG E-value: 1.57e-39
Localization: Cytoplasmic
ColabFold pLDDT: 97.11

Selected Druggability evidence

AlphaFold / UniProt model

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 0.454

Structure A0A0H3GQH9

Pocket Pocket 1

P2Rank 0.5

Structure A0A0H3GQH9

Pocket Pocket 1

ColabFold model

FPocket 0.313 · Pocket 1

P2Rank 0.397 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 116 / 4744 genomes with a hit

Normalized 0.024

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0006777 The chemical reactions and pathways resulting in the formation of the Mo-molybdopterin cofactor, essential for the catalytic activity of some enzymes. The cofactor consists of a mononuclear molybdenum (Mo) ion coordinated by one or two molybdopterin ligands.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0005525 Binding to GTP, guanosine triphosphate.

Sequence Features

Domain/signature hits from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
10	166	PANTHER	PTHR43232	MOLYBDENUM COFACTOR BIOSYNTHESIS PROTEIN B
10	166	InterPro	IPR012245	Molybdenum cofactor biosynthesis protein MoaB
14	158	SMART	SM00852	MoCF_biosynth_3a
14	158	InterPro	IPR001453	MoaB/Mog domain
14	156	Pfam	PF00994	Probable molybdopterin binding domain
14	156	InterPro	IPR001453	MoaB/Mog domain
7	169	NCBIfam	TIGR02667	molybdenum cofactor biosynthesis protein B
7	169	InterPro	IPR013484	Molybdenum cofactor biosynthesis protein B, proteobacteria
8	168	SUPERFAMILY	SSF53218	Molybdenum cofactor biosynthesis proteins
8	168	InterPro	IPR036425	MoaB/Mog-like domain superfamily
1	170	FunFam	G3DSA:3.40.980.10:FF:000003	Molybdenum cofactor biosynthesis protein B
12	156	CDD	cd00886	MogA_MoaB
12	156	InterPro	IPR001453	MoaB/Mog domain
12	153	NCBIfam	TIGR00177	molybdenum cofactor biosynthesis domain
12	153	InterPro	IPR001453	MoaB/Mog domain
1	165	PIRSF	PIRSF006443	MoaB
1	165	InterPro	IPR012245	Molybdenum cofactor biosynthesis protein MoaB
72	85	ProSitePatterns	PS01078	Molybdenum cofactor biosynthesis proteins signature 1.
72	85	InterPro	IPR008284	Molybdenum cofactor biosynthesis, conserved site
1	170	Gene3D	G3DSA:3.40.980.10	-
1	170	InterPro	IPR036425	MoaB/Mog-like domain superfamily

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

0 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GQH9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03038	ColabFold	—	—	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
1				0.454
3				0.386

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	5.51	0.263
2	2.59	0.074
3	0.86	0.003

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				0.313
4				0.278

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	4.47	0.19
2	2.62	0.076
3	1.1	0.008

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.

60 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
3F7	6HSO	Q03555	268.2 Da LogP 0.55 TPSA 74.8	✓ Ro5	✓ Clean	`c1cc(ccc1N2C(=O)C=CC2=O)N3C(=O)C=CC3=O`
3F8	6HSN	Q03555	308.3 Da LogP -1.13 TPSA 93.2	✓ Ro5	✓ Clean	`C1=CC(=O)N(C1=O)CCOCCOCCN2C(=O)C=CC2=O`
B3P	3RFQ	B2HEA7	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
D8Z	6FGD	Q03555	298.4 Da LogP 2.84 TPSA 46.2	✓ Ro5	✓ Clean	`C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]…`
D95	6FGC	Q03555	384.4 Da LogP 2.60 TPSA 100.5	✓ Ro5	✓ Clean	`C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H…`
MO	5ERU	Q03555	95.9 Da LogP -0.00 TPSA 0.0	✓ Ro5	✓ Clean	`[Mo]`
MOO	5ERU	Q03555	159.9 Da LogP -2.62 TPSA 80.3	✓ Ro5	✓ Clean	`[O-][Mo](=O)(=O)[O-]`
NWS	6Q32	Q39054	868.5 Da LogP -2.05 TPSA 384.2	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
W	5ERV	Q03555	183.8 Da LogP -0.00 TPSA 0.0	✓ Ro5	✓ Clean	`[W+6]`
WO4	5ERV	Q03555	247.8 Da LogP -2.62 TPSA 80.3	✓ Ro5	✓ Clean	`[O-][W](=O)(=O)[O-]`

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).

No ChEMBL hits found through similar proteins.

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
ZINC145341967	1.000	440.4 Da LogP -1.08 TPSA 120.9	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1CCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC156949	1.000	268.2 Da LogP 0.55 TPSA 74.8	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1c1ccc(N2C(=O)C=CC2=O)cc1`
ZINC1857792026	1.000	484.5 Da LogP -1.06 TPSA 130.1	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1CCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC2387138	1.000	352.3 Da LogP -1.11 TPSA 102.4	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1CCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC2572930	1.000	308.3 Da LogP -1.13 TPSA 93.2	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1CCOCCOCCN1C(=O)C=CC1=O`
ZINC4521259	1.000	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`OCC(CO)(CO)NCCCNC(CO)(CO)CO`
ZINC5372881	1.000	396.4 Da LogP -1.10 TPSA 111.7	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1CCOCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC64608163	1.000	384.4 Da LogP 2.60 TPSA 100.5	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](OC(=O)CCC(=O)O)O[C@H]2O[C@@]3(C)C…`
ZINC77273545	0.950	264.2 Da LogP -1.15 TPSA 84.0	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1CCOCCN1C(=O)C=CC1=O`
ZINC1591996	0.833	344.3 Da LogP 2.21 TPSA 74.8	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1c1ccc(-c2ccc(N3C(=O)C=CC3=O)cc2)c…`
ZINC113221622	0.800	229.2 Da LogP -1.06 TPSA 76.1	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1CCOCCOCCO`
ZINC1857791904	0.800	449.5 Da LogP -0.98 TPSA 122.2	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1857792820	0.800	316.4 Da LogP -1.06 TPSA 100.3	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC1857792836	0.800	360.4 Da LogP -1.05 TPSA 109.6	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC211225534	0.800	361.4 Da LogP -1.01 TPSA 103.8	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1CCOCCOCCOCCOCCOCCO`
ZINC224746938	0.800	272.3 Da LogP -1.08 TPSA 91.1	✓ Ro5	✓ Clean	`NCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC2332239859	0.800	404.5 Da LogP -1.03 TPSA 118.8	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC44831087	0.800	228.2 Da LogP -1.10 TPSA 81.9	✓ Ro5	✓ Clean	`NCCOCCOCCN1C(=O)C=CC1=O`
ZINC585665970	0.800	317.3 Da LogP -1.03 TPSA 94.5	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1CCOCCOCCOCCOCCO`
ZINC96299624	0.800	273.3 Da LogP -1.05 TPSA 85.3	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1CCOCCOCCOCCO`
ZINC106362085	0.758	455.5 Da LogP 2.11 TPSA 129.6	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)C…`
ZINC14362	0.750	299.1 Da LogP 1.72 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1c1ccc(I)cc1`
ZINC96640	0.750	207.6 Da LogP 1.77 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1c1ccc(Cl)cc1`
ZINC97319	0.750	252.1 Da LogP 1.88 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1c1ccc(Br)cc1`
ZINC106362035	0.734	481.5 Da LogP 2.59 TPSA 120.8	✓ Ro5	✓ Clean	`C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N3C…`
ZINC106362063	0.734	471.5 Da LogP 1.08 TPSA 149.8	✓ Ro5	✓ Clean	`C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C…`
ZINC106362113	0.734	483.6 Da LogP 2.74 TPSA 129.6	✓ Ro5	✓ Clean	`CC(C)[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3…`
ZINC106362067	0.723	485.5 Da LogP 1.47 TPSA 149.8	✓ Ro5	✓ Clean	`C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C…`
ZINC229932341	0.723	485.5 Da LogP 1.47 TPSA 149.9	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[…`
ZINC229932354	0.723	485.5 Da LogP 1.47 TPSA 149.9	✓ Ro5	✓ Clean	`C[C@H](O)[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C…`
ZINC1046144	0.714	358.4 Da LogP 2.14 TPSA 74.8	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)c…`
ZINC205372234	0.714	311.3 Da LogP -0.39 TPSA 74.3	✓ Ro5	✓ Clean	`C#CCOCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC2060424636	0.714	355.4 Da LogP -0.37 TPSA 83.5	✓ Ro5	✓ Clean	`C#CCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC2069469067	0.714	359.4 Da LogP -0.32 TPSA 74.3	✓ Ro5	✓ Clean	`C[N+](C)(C)CCOCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC2069557053	0.714	403.5 Da LogP -0.30 TPSA 83.5	✓ Ro5	✓ Clean	`C[N+](C)(C)CCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC230833776	0.714	287.3 Da LogP -0.95 TPSA 102.4	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCN1C(=O)C=CC1=O`
ZINC230833805	0.714	331.3 Da LogP -0.94 TPSA 111.6	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC230833838	0.714	375.4 Da LogP -0.92 TPSA 120.8	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC230833875	0.714	419.4 Da LogP -0.90 TPSA 130.1	✓ Ro5	✓ Clean	`O=C(O)COCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC38622096	0.714	372.3 Da LogP 2.96 TPSA 99.5	✓ Ro5	Alert	`O=C1C=CC(=O)N1c1ccc(/N=N/c2ccc(N3C(=O)C=CC3=O)c…`
ZINC38919019	0.714	243.2 Da LogP -0.97 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(O)COCCOCCN1C(=O)C=CC1=O`
ZINC71257140	0.714	345.3 Da LogP -0.55 TPSA 111.6	✓ Ro5	✓ Clean	`O=C(O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC79016605	0.714	433.5 Da LogP -0.51 TPSA 130.1	✓ Ro5	✓ Clean	`O=C(O)CCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC823759	0.714	376.4 Da LogP 2.70 TPSA 74.8	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1c1ccc(Sc2ccc(N3C(=O)C=CC3=O)cc2)c…`
ZINC826893	0.714	360.3 Da LogP 2.34 TPSA 84.0	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)c…`
ZINC842474	0.714	452.4 Da LogP 4.13 TPSA 93.2	✓ Ro5	✓ Clean	`O=C1C=CC(=O)N1c1ccc(Oc2ccc(Oc3ccc(N4C(=O)C=CC4=…`
ZINC96300340	0.714	257.2 Da LogP -0.58 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(O)CCOCCOCCN1C(=O)C=CC1=O`
ZINC96300342	0.714	301.3 Da LogP -0.56 TPSA 102.4	✓ Ro5	✓ Clean	`O=C(O)CCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC96503541	0.714	389.4 Da LogP -0.53 TPSA 120.8	✓ Ro5	✓ Clean	`O=C(O)CCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O`
ZINC229932392	0.712	497.5 Da LogP 1.56 TPSA 141.1	✓ Ro5	✓ Clean	`C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N3C…`

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.