Protein profile

PA0401

dihydroorotase

Genome: NC_002516.2

Gene: pyrX PA0401 pyrC' Structure source: AlphaFold UniProt Q51551

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Amino acids 423

Annotations 8

Features 13

PDB binders 9

Druggability 0.601

Overview

Basic information about this protein and its source genome.

Accession: PA0401
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: pyrX PA0401 pyrC'
Status: annotated
Amino acids: 423
Structure source: AlphaFold

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0004038 Catalysis of the reaction: allantoin + H2O = allantoate. GO:0004151 Catalysis of the reaction: (S)-dihydroorotate + H2O = N-carbamoyl-L-aspartate + H+. GO:0046872 Binding to a metal ion. GO:0006145 The chemical reactions and pathways resulting in the breakdown of purine nucleobases, one of the two classes of nitrogen-containing ring compounds found in DNA and RNA, which include adenine and guanine. GO:0006221 The chemical reactions and pathways resulting in the formation of a pyrimidine nucleotide, a compound consisting of nucleoside (a pyrimidine base linked to a deoxyribose or ribose sugar) esterified with a phosphate group at either the 3' or 5'-hydroxyl group of the sugar.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 45.333
Human E-value: 1.46e-08
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 0.601

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0004038 Catalysis of the reaction: allantoin + H2O = allantoate.
GO:0004151 Catalysis of the reaction: (S)-dihydroorotate + H2O = N-carbamoyl-L-aspartate + H+.
GO:0046872 Binding to a metal ion.
GO:0006145 The chemical reactions and pathways resulting in the breakdown of purine nucleobases, one of the two classes of nitrogen-containing ring compounds found in DNA and RNA, which include adenine and guanine.
GO:0006221 The chemical reactions and pathways resulting in the formation of a pyrimidine nucleotide, a compound consisting of nucleoside (a pyrimidine base linked to a deoxyribose or ribose sugar) esterified with a phosphate group at either the 3' or 5'-hydroxyl group of the sugar.
GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0016810 Catalysis of the hydrolysis of any carbon-nitrogen bond, C-N, with the exception of peptide bonds.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
56	367	SUPERFAMILY	SSF51556	Metallo-dependent hydrolases
56	367	InterPro	IPR032466	Metal-dependent hydrolase
203	419	Pfam	PF01979	Amidohydrolase family
203	419	InterPro	IPR006680	Amidohydrolase-related
21	421	NCBIfam	TIGR00857	dihydroorotase, multifunctional complex type
20	419	Gene3D	G3DSA:2.30.40.10	Urease, subunit C, domain 1
20	419	InterPro	IPR011059	Metal-dependent hydrolase, composite domain superfamily
45	413	CDD	cd01317	DHOase_IIa
45	413	InterPro	IPR004722	Dihydroorotase
57	368	Gene3D	G3DSA:3.20.20.140	-
1	422	SUPERFAMILY	SSF51338	Composite domain of metallo-dependent hydrolases
1	422	InterPro	IPR011059	Metal-dependent hydrolase, composite domain superfamily
1	420	PANTHER	PTHR43668	ALLANTOINASE

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

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA0401	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
5				0.601
1				0.244

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.

64 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
CAC	2GWN	Q7MVW1	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
CP	5G1P	P27708	141.0 Da LogP -0.83 TPSA 109.9	✓ Ro5	✓ Clean	`C(=O)(N)OP(=O)(O)O`
DOR	4BJH	O66990	158.1 Da LogP -1.33 TPSA 95.5	✓ Ro5	✓ Clean	`C1[C@H](NC(=O)NC1=O)C(=O)O`
FLC	3D6N	O66990	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`
NCD	4YIW	Q81WF0	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	5G1N	P27708	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`
URF	6KLK	Q9I676	130.1 Da LogP -0.80 TPSA 65.7	✓ Ro5	✓ Clean	`C1=C(C(=O)NC(=O)N1)F`

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`
CHEMBL4532317	Q81WF0	—	296.4 Da LogP 1.71 TPSA 57.7	✓ Ro5	✓ Clean	`CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCCC2)cc1`
CHEMBL4580389	Q81WF0	—	150.2 Da LogP 1.54 TPSA 17.0	✓ Ro5	✓ Clean	`CCC1NCCn2cccc21`
CHEMBL4580574	Q81WF0	—	161.2 Da LogP 1.67 TPSA 25.2	✓ Ro5	✓ Clean	`Cn1ccc2c(CO)cccc21`

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`
ZINC6697094	1.000	296.4 Da LogP 1.71 TPSA 57.7	✓ Ro5	✓ Clean	`CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCCC2)cc1`
ZINC16577096	0.971	324.4 Da LogP 2.49 TPSA 57.7	✓ Ro5	✓ Clean	`CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCCCCC2)cc1`
ZINC6729875	0.971	310.4 Da LogP 2.10 TPSA 57.7	✓ Ro5	✓ Clean	`CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCCCC2)cc1`
ZINC6730034	0.775	312.4 Da LogP 0.94 TPSA 66.9	✓ Ro5	✓ Clean	`CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCOCC2)cc1`
ZINC13669406	0.744	324.4 Da LogP 2.34 TPSA 57.7	✓ Ro5	✓ Clean	`CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCC[C@@H](C)C2)cc1`
ZINC13669407	0.744	324.4 Da LogP 2.34 TPSA 57.7	✓ Ro5	✓ Clean	`CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCC[C@H](C)C2)cc1`
ZINC16577231	0.738	383.5 Da LogP 1.39 TPSA 87.2	✓ Ro5	✓ Clean	`CCOC(=O)N1CCN(C(=O)c2ccc(N(C)S(=O)(=O)CC)cc2)CC1`
ZINC800437	0.737	282.4 Da LogP 1.32 TPSA 57.7	✓ Ro5	✓ Clean	`CN(c1ccc(C(=O)N2CCCC2)cc1)S(C)(=O)=O`
ZINC67612464	0.725	310.4 Da LogP 2.10 TPSA 57.7	✓ Ro5	✓ Clean	`CCN(c1ccc(C(=O)N2CCCC2)cc1)S(=O)(=O)CC`
ZINC20245479	0.718	311.4 Da LogP 1.17 TPSA 60.9	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)N(C)c1ccc(C(=O)N2CCCC2)cc1`
ZINC382492	0.718	296.4 Da LogP 1.71 TPSA 57.7	✓ Ro5	✓ Clean	`CN(c1ccc(C(=O)N2CCCCC2)cc1)S(C)(=O)=O`
ZINC382663	0.718	310.4 Da LogP 2.10 TPSA 57.7	✓ Ro5	✓ Clean	`CN(c1ccc(C(=O)N2CCCCCC2)cc1)S(C)(=O)=O`
ZINC65362493	0.707	324.4 Da LogP 2.49 TPSA 57.7	✓ Ro5	✓ Clean	`CCN(c1ccc(C(=O)N2CCCCC2)cc1)S(=O)(=O)CC`
ZINC65363252	0.707	338.5 Da LogP 2.88 TPSA 57.7	✓ Ro5	✓ Clean	`CCN(c1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)CC`
ZINC16579324	0.705	387.5 Da LogP 2.43 TPSA 60.9	✓ Ro5	✓ Clean	`CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1`
ZINC186715	0.667	212.3 Da LogP 2.38 TPSA 17.0	✓ Ro5	✓ Clean	`c1ccc(C[C@@H]2NCCn3cccc32)cc1`
ZINC186720	0.667	212.3 Da LogP 2.38 TPSA 17.0	✓ Ro5	✓ Clean	`c1ccc(C[C@H]2NCCn3cccc32)cc1`
ZINC14000184	0.653	415.5 Da LogP 2.96 TPSA 86.8	✓ Ro5	✓ Clean	`CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2…`
ZINC269512	0.651	344.4 Da LogP 2.75 TPSA 57.7	✓ Ro5	✓ Clean	`CN(c1ccc(C(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1`
ZINC284878	0.649	218.3 Da LogP 1.99 TPSA 23.6	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N2CCCC2)cc1`
ZINC6697643	0.649	243.3 Da LogP 1.17 TPSA 74.7	✓ Ro5	✓ Clean	`CCS(=O)(=O)N(C)c1ccc(C(=O)O)cc1`
ZINC17070361	0.643	296.4 Da LogP 1.71 TPSA 57.7	✓ Ro5	✓ Clean	`CCN(c1ccc(C(=O)N2CCCC2)cc1)S(C)(=O)=O`
ZINC16578683	0.640	429.5 Da LogP 3.35 TPSA 86.8	✓ Ro5	✓ Clean	`CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC…`
ZINC1144954	0.636	358.5 Da LogP 3.06 TPSA 57.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCC3)cc2)cc1`
ZINC3331522	0.636	372.5 Da LogP 3.53 TPSA 57.7	✓ Ro5	✓ Clean	`CN(c1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccccc1`
ZINC835437	0.636	358.5 Da LogP 3.14 TPSA 57.7	✓ Ro5	✓ Clean	`CN(c1ccc(C(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1`
ZINC16577154	0.633	422.0 Da LogP 3.09 TPSA 60.9	✓ Ro5	✓ Clean	`CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC…`
ZINC16578820	0.633	415.6 Da LogP 3.05 TPSA 60.9	✓ Ro5	✓ Clean	`CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC…`
ZINC284866	0.632	246.4 Da LogP 2.77 TPSA 23.6	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N2CCCCCC2)cc1`
ZINC288043	0.632	232.3 Da LogP 2.38 TPSA 23.6	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N2CCCCC2)cc1`
ZINC3683717	0.632	230.3 Da LogP 2.51 TPSA 17.0	✓ Ro5	✓ Clean	`Fc1ccc(C[C@@H]2NCCn3cccc32)cc1`
ZINC3683718	0.632	230.3 Da LogP 2.51 TPSA 17.0	✓ Ro5	✓ Clean	`Fc1ccc(C[C@H]2NCCn3cccc32)cc1`
ZINC57970741	0.632	260.4 Da LogP 3.16 TPSA 23.6	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N2CCCCCCC2)cc1`
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`
ZINC16625788	0.628	324.4 Da LogP 2.49 TPSA 57.7	✓ Ro5	✓ Clean	`CCN(c1ccc(C(=O)N2CCCCCC2)cc1)S(C)(=O)=O`
ZINC16626108	0.628	310.4 Da LogP 2.10 TPSA 57.7	✓ Ro5	✓ Clean	`CCN(c1ccc(C(=O)N2CCCCC2)cc1)S(C)(=O)=O`
ZINC226543	0.625	260.4 Da LogP 3.16 TPSA 23.6	✓ Ro5	✓ Clean	`CCN(CC)c1ccc(C(=O)N2CCCCC2)cc1`
ZINC1116635	0.622	378.9 Da LogP 3.40 TPSA 57.7	✓ Ro5	✓ Clean	`CN(c1ccc(C(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1`
ZINC2843587	0.622	386.5 Da LogP 3.84 TPSA 57.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCCCC3)cc2)cc1`
ZINC713150	0.622	372.5 Da LogP 3.45 TPSA 57.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCCC3)cc2)cc1`
ZINC16577615	0.620	417.5 Da LogP 2.44 TPSA 70.2	✓ Ro5	✓ Clean	`CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)…`
ZINC2464493	0.615	226.3 Da LogP 2.77 TPSA 17.0	✓ Ro5	✓ Clean	`c1ccc(CC[C@@H]2NCCn3cccc32)cc1`
ZINC771851	0.615	226.3 Da LogP 2.77 TPSA 17.0	✓ Ro5	✓ Clean	`c1ccc(CC[C@H]2NCCn3cccc32)cc1`
ZINC3343824	0.614	344.4 Da LogP 2.75 TPSA 57.7	✓ Ro5	✓ Clean	`CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1`
ZINC4498234	0.614	325.4 Da LogP 0.86 TPSA 60.9	✓ Ro5	✓ Clean	`CCN1CCN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)CC1`
ZINC13494677	0.609	350.5 Da LogP 2.81 TPSA 57.7	✓ Ro5	✓ Clean	`CN(c1ccc(C(=O)N2CCCC2)cc1)S(=O)(=O)c1cccs1`
ZINC2876798	0.609	406.9 Da LogP 4.18 TPSA 57.7	✓ Ro5	✓ Clean	`CN(c1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(Cl)c…`

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.