Protein profile

KP13_01290

Aspartate carbamoyltransferase

Genome: KpKP13

Gene: pyrB AHE46644.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GMI1

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Amino acids 311

Annotations 8

Features 33

PDB binders 18

Druggability 0.074

Overview

Basic information about this protein and its source genome.

Accession: KP13_01290
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: pyrB AHE46644.1
Status: annotated
Amino acids: 311
Structure source: AlphaFold + ColabFold

2.1.3.2

GO:0006207 The chemical reactions and pathways resulting in the formation of pyrimidine nucleobases, 1,3-diazine, organic nitrogenous bases, beginning with the synthesis of a pyrimidine ring from simpler precursors. GO:0016597 Binding to an amino acid, organic acids containing one or more amino substituents. GO:0006520 The chemical reactions and pathways involving amino acids, carboxylic acids containing one or more amino groups. GO:0004070 Catalysis of the reaction: L-aspartate + carbamoyl phosphate = N-carbamoyl-L-aspartate + H+ + phosphate. GO:0016743 Catalysis of the transfer of a carboxyl- or carbamoyl group from one compound (donor) to another (acceptor). GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 42.345
Human E-value: 1.23e-74
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 95.41

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 0.074

Structure A0A0H3GMI1

Pocket Pocket 6

P2Rank 0.532

Structure A0A0H3GMI1

Pocket Pocket 1

ColabFold model

FPocket 0.875 · Pocket 5

P2Rank 0.622 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 616 / 4744 genomes with a hit

Normalized 0.13

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

2.1.3.2

Gene Ontology (GO)

GO:0006207 The chemical reactions and pathways resulting in the formation of pyrimidine nucleobases, 1,3-diazine, organic nitrogenous bases, beginning with the synthesis of a pyrimidine ring from simpler precursors.
GO:0016597 Binding to an amino acid, organic acids containing one or more amino substituents.
GO:0006520 The chemical reactions and pathways involving amino acids, carboxylic acids containing one or more amino groups.
GO:0004070 Catalysis of the reaction: L-aspartate + carbamoyl phosphate = N-carbamoyl-L-aspartate + H+ + phosphate.
GO:0016743 Catalysis of the transfer of a carboxyl- or carbamoyl group from one compound (donor) to another (acceptor).
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0044205 The chemical reactions and pathways resulting in the formation of UMP, uridine monophosphate, starting with the synthesis of (S)-dihydroorotate from bicarbonate; UMP biosynthesis may either occur via reduction by quinone, NAD+ or oxygen.

Sequence Features

Domain/signature hits from InterPro and related databases.

33 records

Show feature table

Start	End	DB	Term	Name
9	302	Gene3D	G3DSA:3.40.50.1370	Aspartate/ornithine carbamoyltransferase
9	302	InterPro	IPR036901	Aspartate/ornithine carbamoyltransferase superfamily
135	292	Gene3D	G3DSA:3.40.50.1370	Aspartate/ornithine carbamoyltransferase
135	292	InterPro	IPR036901	Aspartate/ornithine carbamoyltransferase superfamily
138	292	FunFam	G3DSA:3.40.50.1370:FF:000002	Aspartate carbamoyltransferase 2
7	307	Hamap	MF_00001	Aspartate carbamoyltransferase [pyrB].
7	307	InterPro	IPR002082	Aspartate carbamoyltransferase
3	307	PANTHER	PTHR45753	ORNITHINE CARBAMOYLTRANSFERASE, MITOCHONDRIAL
4	306	SUPERFAMILY	SSF53671	Aspartate/ornithine carbamoyltransferase
4	306	InterPro	IPR036901	Aspartate/ornithine carbamoyltransferase superfamily
9	137	FunFam	G3DSA:3.40.50.1370:FF:000001	Aspartate carbamoyltransferase
8	305	NCBIfam	TIGR00670	aspartate carbamoyltransferase
8	305	InterPro	IPR002082	Aspartate carbamoyltransferase
39	61	PRINTS	PR00101	Aspartate carbamoyltransferase signature
79	88	PRINTS	PR00101	Aspartate carbamoyltransferase signature
226	235	PRINTS	PR00101	Aspartate carbamoyltransferase signature
134	151	PRINTS	PR00101	Aspartate carbamoyltransferase signature
286	300	PRINTS	PR00101	Aspartate carbamoyltransferase signature
264	269	PRINTS	PR00101	Aspartate carbamoyltransferase signature
49	56	ProSitePatterns	PS00097	Aspartate and ornithine carbamoyltransferases signature.
49	56	InterPro	IPR006130	Aspartate/ornithine carbamoyltransferase
8	148	Pfam	PF02729	Aspartate/ornithine carbamoyltransferase, carbamoyl-P binding domain
8	148	InterPro	IPR006132	Aspartate/ornithine carbamoyltransferase, carbamoyl-P binding
270	293	PRINTS	PR00100	Aspartate/ornithine carbamoyltransferase superfamily signature
270	293	InterPro	IPR006130	Aspartate/ornithine carbamoyltransferase
49	68	PRINTS	PR00100	Aspartate/ornithine carbamoyltransferase superfamily signature
49	68	InterPro	IPR006130	Aspartate/ornithine carbamoyltransferase
260	269	PRINTS	PR00100	Aspartate/ornithine carbamoyltransferase superfamily signature
260	269	InterPro	IPR006130	Aspartate/ornithine carbamoyltransferase
135	146	PRINTS	PR00100	Aspartate/ornithine carbamoyltransferase superfamily signature
135	146	InterPro	IPR006130	Aspartate/ornithine carbamoyltransferase
155	303	Pfam	PF00185	Aspartate/ornithine carbamoyltransferase, Asp/Orn binding domain
155	303	InterPro	IPR006131	Aspartate/ornithine carbamoyltransferase, Asp/Orn-binding domain

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_A0A0H3GMI1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01290	ColabFold	—	—	full sequence	—	Loaded

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

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				5.98	0.294
2				2.65	0.077

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
5				0.875

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	7.62	0.402
2	1.81	0.034
3	1.64	0.027

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.

70 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
1IP	2IPO	P0A786	254.1 Da LogP -2.39 TPSA 167.0	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)N`
6PR	2H3E	P0A786	254.1 Da LogP -2.39 TPSA 167.0	✓ Ro5	✓ Clean	`C([C@@H](C(=O)N)NC(=O)CP(=O)(O)O)C(=O)O`
AL0	2AIR	P0A786	149.1 Da LogP -1.23 TPSA 116.2	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)N)N(N=O)O`
CP	1ZA2	P0A786	141.0 Da LogP -0.83 TPSA 109.9	✓ Ro5	✓ Clean	`C(=O)(N)OP(=O)(O)O`
D48	6FBA	O15804	160.2 Da LogP 2.25 TPSA 40.5	✓ Ro5	Alert	`c1ccc2cc(c(cc2c1)O)O`
DOR	4C6K	P27708	158.1 Da LogP -1.33 TPSA 95.5	✓ Ro5	✓ Clean	`C1[C@H](NC(=O)NC1=O)C(=O)O`
EOB	2FZG	P0A786	352.2 Da LogP -0.08 TPSA 173.3	1 viol.	✓ Clean	`c1cc(cc(c1)NC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O`
EOP	2FZC	P0A786	304.1 Da LogP -2.43 TPSA 173.3	1 viol.	✓ Clean	`C(CNC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O`
EOZ	2FZK	P0A786	396.2 Da LogP -0.38 TPSA 210.6	1 viol.	✓ Clean	`c1c(cc(cc1NC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O)C(=…`
FLC	1R0B	P0A786	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
FOT	4C6L	P27708	174.1 Da LogP -1.10 TPSA 103.0	✓ Ro5	✓ Clean	`C1(=C(NC(=O)NC1=O)C(=O)O)F`
MAE	2IPO	P0A786	116.1 Da LogP -0.29 TPSA 74.6	✓ Ro5	✓ Clean	`C(=C/C(=O)O)/C(=O)O`
MLI	1AT1	P0A786	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
MLT	1NBE	P0A786	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
NCD	1R0C	P0A786	176.1 Da LogP -1.42 TPSA 129.7	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)NC(=O)N)C(=O)O`
ORO	4C6Q	P27708	156.1 Da LogP -1.24 TPSA 103.0	✓ Ro5	✓ Clean	`C1=C(NC(=O)NC1=O)C(=O)O`
PAL	1ACM	P0A786	255.1 Da LogP -1.79 TPSA 161.2	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O`
PCT	1AT1	P0A786	139.0 Da LogP -1.35 TPSA 100.6	✓ Ro5	✓ Clean	`C(C(=O)N)P(=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL170214	P27708	6.85	188.2 Da LogP -0.08 TPSA 78.8	✓ Ro5	✓ Clean	`O=C1N=C(CS)CC(C(=O)O)N1`
CHEMBL29908	P27708	6.85	190.2 Da LogP -0.56 TPSA 78.4	✓ Ro5	✓ Clean	`O=C1N[C@@H](CS)C[C@@H](C(=O)O)N1`

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
ZINC1563934	1.000	255.1 Da LogP -1.79 TPSA 161.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O`
ZINC1756826	1.000	255.1 Da LogP -1.79 TPSA 161.2	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](NC(=O)CP(=O)(O)O)C(=O)O`
ZINC71773889	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@H](O)C(=O)O`
ZINC71773890	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC71773891	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC1998878	0.650	223.1 Da LogP 3.31 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1cc2ccccc2cc1Br`
ZINC71256830	0.650	270.1 Da LogP 3.15 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1cc2ccccc2cc1I`
ZINC1865661	0.629	283.2 Da LogP -0.75 TPSA 150.2	✓ Ro5	✓ Clean	`CCO[P@](=O)(O)CC(=O)N[C@@H](CC(=O)O)C(=O)O`
ZINC1865662	0.629	283.2 Da LogP -0.75 TPSA 150.2	✓ Ro5	✓ Clean	`CCO[P@](=O)(O)CC(=O)N[C@H](CC(=O)O)C(=O)O`
ZINC71256619	0.619	220.3 Da LogP 4.21 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1cc2ccccc2cc1-c1ccccc1`
ZINC5131744	0.609	249.2 Da LogP -1.57 TPSA 161.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](N[C@@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC5131745	0.609	249.2 Da LogP -1.57 TPSA 161.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](N[C@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC5131908	0.609	249.2 Da LogP -1.57 TPSA 161.2	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](N[C@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC469834	0.606	264.3 Da LogP 2.08 TPSA 95.5	✓ Ro5	✓ Clean	`CCC(=O)Nc1cc(NC(=O)CC)cc(C(=O)O)c1`
ZINC1709621	0.600	248.2 Da LogP -2.17 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC1709622	0.600	248.2 Da LogP -2.17 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC1709623	0.600	248.2 Da LogP -2.17 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)N[C@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC1709624	0.600	248.2 Da LogP -2.17 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@H](CC(=O)N[C@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC1575288	0.593	248.2 Da LogP -2.17 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O`
ZINC1575289	0.593	248.2 Da LogP -2.17 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O`
ZINC1575290	0.593	248.2 Da LogP -2.17 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O`
ZINC1575291	0.593	248.2 Da LogP -2.17 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O`
ZINC1642634	0.593	200.1 Da LogP -1.54 TPSA 140.3	✓ Ro5	✓ Clean	`O=C(O)c1[nH]c(=O)[nH]c(=O)c1C(=O)O`
ZINC22150060	0.588	216.2 Da LogP -0.52 TPSA 109.5	✓ Ro5	✓ Clean	`CC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)O`
ZINC22150064	0.588	216.2 Da LogP -0.52 TPSA 109.5	✓ Ro5	✓ Clean	`CC(C)CC(=O)N[C@H](CC(N)=O)C(=O)O`
ZINC3107243	0.588	352.3 Da LogP 0.99 TPSA 170.1	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)Nc1cc(NC(=O)CCC(=O)O)cc(C(=O)O)c1`
ZINC32594169	0.581	222.2 Da LogP -0.52 TPSA 110.2	✓ Ro5	✓ Clean	`NCC(=O)Nc1cccc(NC(=O)CN)c1`
ZINC5307402	0.581	220.3 Da LogP 2.38 TPSA 58.2	✓ Ro5	✓ Clean	`CCC(=O)Nc1cccc(NC(=O)CC)c1`
ZINC1642475	0.571	282.0 Da LogP -0.63 TPSA 103.0	✓ Ro5	✓ Clean	`O=C(O)c1[nH]c(=O)[nH]c(=O)c1I`
ZINC1666478	0.571	235.0 Da LogP -0.48 TPSA 103.0	✓ Ro5	✓ Clean	`O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br`
ZINC1731782	0.571	204.2 Da LogP -1.62 TPSA 129.7	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O`
ZINC1731783	0.571	204.2 Da LogP -1.62 TPSA 129.7	✓ Ro5	✓ Clean	`C[C@@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O`
ZINC1731784	0.571	204.2 Da LogP -1.62 TPSA 129.7	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N[C@H](CC(=O)O)C(=O)O`
ZINC1731785	0.571	204.2 Da LogP -1.62 TPSA 129.7	✓ Ro5	✓ Clean	`C[C@@H](N)C(=O)N[C@H](CC(=O)O)C(=O)O`
ZINC39204122	0.565	200.3 Da LogP 3.84 TPSA 20.2	✓ Ro5	✓ Clean	`CC(C)(C)c1cc2ccccc2cc1O`
ZINC1583347	0.563	276.3 Da LogP 1.52 TPSA 92.3	✓ Ro5	✓ Clean	`CC(=O)CC(=O)Nc1cccc(NC(=O)CC(C)=O)c1`
ZINC969509	0.563	213.1 Da LogP -2.12 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1`
ZINC22040791	0.560	292.2 Da LogP -1.98 TPSA 173.3	1 viol.	✓ Clean	`O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC22589819	0.560	292.2 Da LogP -1.98 TPSA 173.3	1 viol.	✓ Clean	`O=C(O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC23377883	0.560	292.2 Da LogP -1.98 TPSA 173.3	1 viol.	✓ Clean	`O=C(O)C[C@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC5131760	0.560	237.2 Da LogP -0.94 TPSA 137.9	✓ Ro5	✓ Clean	`N[C@@H](CS[C@@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC5131761	0.560	237.2 Da LogP -0.94 TPSA 137.9	✓ Ro5	✓ Clean	`N[C@H](CS[C@@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC5131922	0.560	237.2 Da LogP -0.94 TPSA 137.9	✓ Ro5	✓ Clean	`N[C@@H](CS[C@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC5131923	0.560	237.2 Da LogP -0.94 TPSA 137.9	✓ Ro5	✓ Clean	`N[C@H](CS[C@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC11638239	0.559	237.2 Da LogP 1.43 TPSA 103.7	✓ Ro5	✓ Clean	`CCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1`
ZINC4826776	0.556	380.4 Da LogP 1.77 TPSA 170.1	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)Nc1cc(NC(=O)CCCC(=O)O)cc(C(=O)O)c1`
ZINC8190075	0.556	388.4 Da LogP 3.75 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)Nc1cc(NC(=O)Cc2ccccc2)cc(C(=O)O)c1`
ZINC4533843	0.552	363.3 Da LogP -3.21 TPSA 233.4	1 viol.	✓ Clean	`N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@…`
ZINC4533848	0.552	478.4 Da LogP -4.25 TPSA 299.8	1 viol.	✓ Clean	`N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@…`
ZINC4533853	0.552	478.4 Da LogP -4.25 TPSA 299.8	1 viol.	✓ Clean	`N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H]…`

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.