PDB Entry (3uxj) |
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PDB ID: 3uxj | Resolution: 1.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: - | |
Protein |
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Protein Name: NADPH-dependent 7-cyano-7-deazaguanine reductase | |
Uniprot ID/ACC: Q9KTK0 (QUEF_VIBCH) | Organism: Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) |
Gene Symbol: queF | Gene ID: 57739594 |
Protein Class: OXIDOREDUCTASE |
Ligand |
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Ligand Name: 7-cyano-7-deazaguanine | ||
Canonical SMILES: O=c1[nH]c(N)nc(c12)[nH]cc2C#N | ||
Standard InChI: InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13) | ||
HET Code: PRF | PubChem: 135446206 | |
DrugBank: DB03074 | ChEMBL: CHEMBL577120 | |
Molecular Formula: C7H5N5O | Mol. Weight: 175.04941 | logP: -0.29492 |
HBD: 3 | HBA: 4 | |
#Rotatable Bonds: 0 | TPSA: 111.35 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Addition to a Triple Bond | CYS 194 | A | 13.85 | 12.19 | Nitrile |
Binding Affinity |
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