Amino acids
334
Annotations
7
Features
33
PDB binders
7
Druggability
0.342
Overview
Basic information about this protein and its source genome.
- Accession
- PA0402
- Gene
- PA0402 pyrB
- Status
- annotated
- Amino acids
- 334
- Structure source
- AlphaFold
EC
GO
GO:0016597 Binding to an amino acid, organic acids containing one or more amino substituents.
GO:0004070 Catalysis of the reaction: L-aspartate + carbamoyl phosphate = N-carbamoyl-L-aspartate + H+ + phosphate.
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: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.
GO:0006520 The chemical reactions and pathways involving amino acids, carboxylic acids containing one or more amino groups.
GO:0016743 Catalysis of the transfer of a carboxyl- or carbamoyl group from one compound (donor) to another (acceptor).
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 32.154
- Human E-value
- 1.82e-38
- 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
0.342
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
6 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
6- GO:0016597 Binding to an amino acid, organic acids containing one or more amino substituents.
- GO:0004070 Catalysis of the reaction: L-aspartate + carbamoyl phosphate = N-carbamoyl-L-aspartate + H+ + phosphate.
- 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: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.
- GO:0006520 The chemical reactions and pathways involving amino acids, carboxylic acids containing one or more amino groups.
- GO:0016743 Catalysis of the transfer of a carboxyl- or carbamoyl group from one compound (donor) to another (acceptor).
Sequence Features
Domain/signature hits from InterPro and related databases.
33 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 153 | 306 | FunFam | G3DSA:3.40.50.1370:FF:000007 | Aspartate carbamoyltransferase |
| 17 | 321 | Hamap | MF_00001 | Aspartate carbamoyltransferase [pyrB]. |
| 17 | 321 | InterPro | IPR002082 | Aspartate carbamoyltransferase |
| 19 | 152 | FunFam | G3DSA:3.40.50.1370:FF:000006 | Aspartate carbamoyltransferase |
| 150 | 306 | Gene3D | G3DSA:3.40.50.1370 | Aspartate/ornithine carbamoyltransferase |
| 150 | 306 | InterPro | IPR036901 | Aspartate/ornithine carbamoyltransferase superfamily |
| 19 | 315 | Gene3D | G3DSA:3.40.50.1370 | Aspartate/ornithine carbamoyltransferase |
| 19 | 315 | InterPro | IPR036901 | Aspartate/ornithine carbamoyltransferase superfamily |
| 14 | 319 | PANTHER | PTHR45753 | ORNITHINE CARBAMOYLTRANSFERASE, MITOCHONDRIAL |
| 170 | 317 | Pfam | PF00185 | Aspartate/ornithine carbamoyltransferase, Asp/Orn binding domain |
| 170 | 317 | InterPro | IPR006131 | Aspartate/ornithine carbamoyltransferase, Asp/Orn-binding domain |
| 150 | 161 | PRINTS | PR00100 | Aspartate/ornithine carbamoyltransferase superfamily signature |
| 150 | 161 | InterPro | IPR006130 | Aspartate/ornithine carbamoyltransferase |
| 272 | 281 | PRINTS | PR00100 | Aspartate/ornithine carbamoyltransferase superfamily signature |
| 272 | 281 | InterPro | IPR006130 | Aspartate/ornithine carbamoyltransferase |
| 284 | 307 | PRINTS | PR00100 | Aspartate/ornithine carbamoyltransferase superfamily signature |
| 284 | 307 | InterPro | IPR006130 | Aspartate/ornithine carbamoyltransferase |
| 64 | 83 | PRINTS | PR00100 | Aspartate/ornithine carbamoyltransferase superfamily signature |
| 64 | 83 | InterPro | IPR006130 | Aspartate/ornithine carbamoyltransferase |
| 92 | 101 | PRINTS | PR00101 | Aspartate carbamoyltransferase signature |
| 149 | 166 | PRINTS | PR00101 | Aspartate carbamoyltransferase signature |
| 54 | 76 | PRINTS | PR00101 | Aspartate carbamoyltransferase signature |
| 235 | 244 | PRINTS | PR00101 | Aspartate carbamoyltransferase signature |
| 300 | 314 | PRINTS | PR00101 | Aspartate carbamoyltransferase signature |
| 276 | 281 | PRINTS | PR00101 | Aspartate carbamoyltransferase signature |
| 18 | 162 | Pfam | PF02729 | Aspartate/ornithine carbamoyltransferase, carbamoyl-P binding domain |
| 18 | 162 | InterPro | IPR006132 | Aspartate/ornithine carbamoyltransferase, carbamoyl-P binding |
| 17 | 321 | SUPERFAMILY | SSF53671 | Aspartate/ornithine carbamoyltransferase |
| 17 | 321 | InterPro | IPR036901 | Aspartate/ornithine carbamoyltransferase superfamily |
| 64 | 71 | ProSitePatterns | PS00097 | Aspartate and ornithine carbamoyltransferases signature. |
| 64 | 71 | InterPro | IPR006130 | Aspartate/ornithine carbamoyltransferase |
| 18 | 319 | NCBIfam | TIGR00670 | aspartate carbamoyltransferase |
| 18 | 319 | InterPro | IPR002082 | Aspartate carbamoyltransferase |
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 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
PA0402
|
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 |
|---|---|---|---|---|---|---|---|
| 3 | 0.342 |
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.
42 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 |
|---|---|---|---|---|---|---|
| CP | P05654 | 141.0 Da LogP -0.83 TPSA 109.9 | ✓ Ro5 | ✓ Clean |
C(=O)(N)OP(=O)(O)O
|
|
| DOR | O66726 | 158.1 Da LogP -1.33 TPSA 95.5 | ✓ Ro5 | ✓ Clean |
C1[C@H](NC(=O)NC1=O)C(=O)O
|
|
| FLC | O66726 | 189.1 Da LogP -5.25 TPSA 140.6 | ✓ Ro5 | ✓ Clean |
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
|
|
| FOT | P27708 | 174.1 Da LogP -1.10 TPSA 103.0 | ✓ Ro5 | ✓ Clean |
C1(=C(NC(=O)NC1=O)C(=O)O)F
|
|
| NCD | P27708 | 176.1 Da LogP -1.42 TPSA 129.7 | ✓ Ro5 | ✓ Clean |
C([C@@H](C(=O)O)NC(=O)N)C(=O)O
|
|
| ORO | P27708 | 156.1 Da LogP -1.24 TPSA 103.0 | ✓ Ro5 | ✓ Clean |
C1=C(NC(=O)NC1=O)C(=O)O
|
|
| PAL | O66726 | 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
|
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
|
| 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
|
| 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
|
| 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
|
| 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
|
| ZINC205410870 | 0.545 | 202.1 Da LogP -0.62 TPSA 92.0 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1[nH]c(=O)[nH]c(=O)c1F
|
| ZINC8268096 | 0.545 | 231.2 Da LogP 0.32 TPSA 94.8 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccccc1)c1cc(=O)[nH]c(=O)[nH]1
|
| ZINC142111850 | 0.531 | 247.2 Da LogP -0.71 TPSA 141.0 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCC(=O)N[C@@H](CC(=O)O)C(=O)O
|
| ZINC1709621 | 0.531 | 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 | 0.531 | 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 | 0.531 | 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 | 0.531 | 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
|
| ZINC1087986 | 0.529 | 227.2 Da LogP -1.73 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
|
| ZINC22040791 | 0.517 | 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 | 0.517 | 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 | 0.517 | 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
|
| ZINC129408 | 0.516 | 208.2 Da LogP 0.35 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
NC(=O)N[C@H](Cc1ccccc1)C(=O)O
|
| ZINC3394329 | 0.516 | 232.2 Da LogP -1.05 TPSA 147.5 | ✓ Ro5 | ✓ Clean |
NC(=O)NCCCC[C@H](NC(N)=O)C(=O)O
|
| ZINC3394332 | 0.516 | 232.2 Da LogP -1.05 TPSA 147.5 | ✓ Ro5 | ✓ Clean |
NC(=O)NCCCC[C@@H](NC(N)=O)C(=O)O
|
| ZINC1681570 | 0.515 | 243.2 Da LogP -2.51 TPSA 126.5 | ✓ Ro5 | ✓ Clean |
O=C(c1cc(=O)[nH]c(=O)[nH]1)N(CCO)CCO
|
| ZINC1722125 | 0.500 | 217.2 Da LogP -1.63 TPSA 154.3 | 1 viol. | ✓ Clean |
N=C(N)NCCC[C@H](NC(N)=O)C(=O)O
|
| ZINC1898020 | 0.500 | 232.2 Da LogP -1.83 TPSA 132.8 | ✓ Ro5 | ✓ Clean |
CC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
|
| ZINC2106570 | 0.500 | 241.2 Da LogP -1.34 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
|
| ZINC4261830 | 0.500 | 201.1 Da LogP -1.33 TPSA 146.2 | ✓ Ro5 | ✓ Clean |
O=C(O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
|
| ZINC4537126 | 0.500 | 217.2 Da LogP -1.63 TPSA 154.3 | 1 viol. | ✓ Clean |
N=C(N)NCCC[C@@H](NC(N)=O)C(=O)O
|
| ZINC510100 | 0.500 | 245.2 Da LogP -0.01 TPSA 94.8 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)c1cc(=O)[nH]c(=O)[nH]1
|
| ZINC5131744 | 0.500 | 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 | 0.500 | 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 | 0.500 | 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
|
| ZINC5383079 | 0.500 | 232.2 Da LogP -1.83 TPSA 132.8 | ✓ Ro5 | ✓ Clean |
CC(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)O
|
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.