Protein profile
PA3914
molybdenum cofactor biosynthesis protein A
Genome: NC_002516.2
Amino acids
407
Annotations
7
Features
25
PDB binders
9
Druggability
0.824
Overview
Basic information about this protein and its source genome.
- Accession
- PA3914
- Gene
- moeA1 PA3914
- Status
- annotated
- Amino acids
- 407
- Structure source
- AlphaFold
EC
GO
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0046872 Binding to a metal ion.
GO:0061599 Catalysis of the reaction adenylyl-molybdopterin + molybdate = molybdenum cofactor + AMP.
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:0032324 The chemical reactions and pathways resulting in the formation of the molybdopterin cofactor (Moco), essential for the catalytic activity of some enzymes, e.g. sulfite oxidase, xanthine dehydrogenase, and aldehyde oxidase. The cofactor consists of a mononuclear molybdenum (Mo-molybdopterin) or tungsten ion (W-molybdopterin) coordinated by one or two molybdopterin ligands.
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 34.409
- Human E-value
- 1.37e-26
- 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
0.824
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:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
- GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
- GO:0046872 Binding to a metal ion.
- GO:0061599 Catalysis of the reaction adenylyl-molybdopterin + molybdate = molybdenum cofactor + AMP.
- 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:0032324 The chemical reactions and pathways resulting in the formation of the molybdopterin cofactor (Moco), essential for the catalytic activity of some enzymes, e.g. sulfite oxidase, xanthine dehydrogenase, and aldehyde oxidase. The cofactor consists of a mononuclear molybdenum (Mo-molybdopterin) or tungsten ion (W-molybdopterin) coordinated by one or two molybdopterin ligands.
Sequence Features
Domain/signature hits from InterPro and related databases.
25 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 332 | 390 | Gene3D | G3DSA:2.40.340.10 | - |
| 332 | 390 | InterPro | IPR036688 | MoeA, C-terminal, domain IV superfamily |
| 197 | 320 | Pfam | PF00994 | Probable molybdopterin binding domain |
| 197 | 320 | InterPro | IPR001453 | MoaB/Mog domain |
| 180 | 331 | Gene3D | G3DSA:3.40.980.10 | - |
| 180 | 331 | InterPro | IPR036425 | MoaB/Mog-like domain superfamily |
| 336 | 402 | Pfam | PF03454 | MoeA C-terminal region (domain IV) |
| 336 | 402 | InterPro | IPR005111 | MoeA, C-terminal, domain IV |
| 13 | 172 | Pfam | PF03453 | MoeA N-terminal region (domain I and II) |
| 13 | 172 | InterPro | IPR005110 | MoeA, N-terminal and linker domain |
| 15 | 402 | CDD | cd00887 | MoeA |
| 15 | 402 | InterPro | IPR038987 | Molybdopterin biosynthesis protein MoeA-like |
| 10 | 402 | PANTHER | PTHR10192 | MOLYBDOPTERIN BIOSYNTHESIS PROTEIN |
| 10 | 402 | InterPro | IPR038987 | Molybdopterin biosynthesis protein MoeA-like |
| 185 | 322 | SMART | SM00852 | MoCF_biosynth_3a |
| 185 | 322 | InterPro | IPR001453 | MoaB/Mog domain |
| 55 | 146 | FunFam | G3DSA:2.170.190.11:FF:000004 | Molybdopterin molybdenumtransferase |
| 32 | 179 | Gene3D | G3DSA:3.90.105.10 | Molybdopterin biosynthesis moea protein, domain 2 |
| 182 | 327 | SUPERFAMILY | SSF53218 | Molybdenum cofactor biosynthesis proteins |
| 182 | 327 | InterPro | IPR036425 | MoaB/Mog-like domain superfamily |
| 11 | 181 | SUPERFAMILY | SSF63882 | MoeA N-terminal region -like |
| 11 | 181 | InterPro | IPR036135 | MoeA, N-terminal and linker domain superfamily |
| 332 | 403 | SUPERFAMILY | SSF63867 | MoeA C-terminal domain-like |
| 332 | 403 | InterPro | IPR036688 | MoeA, C-terminal, domain IV superfamily |
| 55 | 146 | Gene3D | G3DSA:2.170.190.11 | Molybdopterin biosynthesis moea protein, domain 3. |
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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High
Medium
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
PA3914
|
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 |
|---|---|---|---|---|---|---|---|
| 11 | 0.824 | ||||||
| 3 | 0.738 | ||||||
| 4 | 0.538 | ||||||
| 15 | 0.201 |
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.
59 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 | Q03555 | 268.2 Da LogP 0.55 TPSA 74.8 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1N2C(=O)C=CC2=O)N3C(=O)C=CC3=O
|
|
| 3F8 | Q03555 | 308.3 Da LogP -1.13 TPSA 93.2 | ✓ Ro5 | ✓ Clean |
C1=CC(=O)N(C1=O)CCOCCOCCN2C(=O)C=CC2=O
|
|
| D8Z | 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 | 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 | Q03555 | 95.9 Da LogP -0.00 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
[Mo]
|
|
| MOO | Q03555 | 159.9 Da LogP -2.62 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
[O-][Mo](=O)(=O)[O-]
|
|
| NWS | 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 | Q03555 | 183.8 Da LogP -0.00 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
[W+6]
|
|
| WO4 | 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
|
| 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
|
| ZINC106362148 | 0.712 | 497.6 Da LogP 3.13 TPSA 129.6 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]…
|
| 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.