Amino acids
445
Annotations
9
Features
13
PDB binders
9
Druggability
0.599
Overview
Basic information about this protein and its source genome.
- Accession
- PA5541
- Gene
- pyrQ PA5541
- Status
- annotated
- Amino acids
- 445
- Structure source
- AlphaFold
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.
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 36.508
- Human E-value
- 4.54e-06
- 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
0.599
Sequence
Primary amino-acid sequence viewer.
MQSLLIRNARMVNEGQVREGDLLVRHGRIERIAGCLENCGASREIDAAGRYLLPGMIDDQVHFREPGYPQKGSIASESRAAVAGGITSFMDMPNTRPATLSLEALAEKKRLAAAHSVANYGFHFGVSRDNLDTVAALDPREVAAVKVFMGASTGDMLVDDLPTLERLFASVPTLLLSHCEDTPRIEANLARWRQRFGERIPAAAHPRIRDAEACYRSTALAVELAQRHGTLLHVLHLSTARELALFEDKPLCQKRITAEVCVHHLLFDDSDYARLGHLLKCNPAIKSREDRDALRRALAGNRLDVIGTDHAPHAWAEKQQAYPQAPAGLPLVQHALPALLELVREGWLSLATLVAKTSHRVAELFAIADRGFLREGYWADLVLVSELEHPALASAMPLLSRCNWTPFRHRAFHHRIDTTIVSGQLAWHAGRLSDDCQGLPLRFSR
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
9 GO
Gene Ontology (GO)
9- 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:0016812 Catalysis of the hydrolysis of any non-peptide carbon-nitrogen bond in a cyclic amide.
- 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 |
|---|---|---|---|---|
| 307 | 318 | ProSitePatterns | PS00483 | Dihydroorotase signature 2. |
| 307 | 318 | InterPro | IPR002195 | Dihydroorotase, conserved site |
| 55 | 371 | SUPERFAMILY | SSF51556 | Metallo-dependent hydrolases |
| 55 | 371 | InterPro | IPR032466 | Metal-dependent hydrolase |
| 49 | 423 | CDD | cd01318 | DHOase_IIb |
| 1 | 431 | PANTHER | PTHR43668 | ALLANTOINASE |
| 6 | 428 | Gene3D | G3DSA:2.30.40.10 | Urease, subunit C, domain 1 |
| 6 | 428 | InterPro | IPR011059 | Metal-dependent hydrolase, composite domain superfamily |
| 1 | 433 | SUPERFAMILY | SSF51338 | Composite domain of metallo-dependent hydrolases |
| 1 | 433 | InterPro | IPR011059 | Metal-dependent hydrolase, composite domain superfamily |
| 56 | 412 | Gene3D | G3DSA:3.20.20.140 | - |
| 231 | 425 | Pfam | PF01979 | Amidohydrolase family |
| 231 | 425 | InterPro | IPR006680 | Amidohydrolase-related |
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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Low
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
PA5541
|
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 |
|---|---|---|---|---|---|---|---|
| 4 | 0.599 | ||||||
| 10 | 0.525 |
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 | Q7MVW1 | 137.0 Da LogP -0.52 TPSA 40.1 | ✓ Ro5 | ✓ Clean |
C[As](=O)(C)[O-]
|
|
| CP | P27708 | 141.0 Da LogP -0.83 TPSA 109.9 | ✓ Ro5 | ✓ Clean |
C(=O)(N)OP(=O)(O)O
|
|
| DOR | O66990 | 158.1 Da LogP -1.33 TPSA 95.5 | ✓ Ro5 | ✓ Clean |
C1[C@H](NC(=O)NC1=O)C(=O)O
|
|
| FLC | 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 | P27708 | 174.1 Da LogP -1.10 TPSA 103.0 | ✓ Ro5 | ✓ Clean |
C1(=C(NC(=O)NC1=O)C(=O)O)F
|
|
| NCD | 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 | P27708 | 156.1 Da LogP -1.24 TPSA 103.0 | ✓ Ro5 | ✓ Clean |
C1=C(NC(=O)NC1=O)C(=O)O
|
|
| PAL | 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 | 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.