PDB Entry (1rtk) |
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PDB ID: 1rtk | Resolution: 2.3 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 15068800 | DOI: 10.1016/S1097-2765(04)00160-1 | |
Protein |
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Protein Name: Complement factor B | |
Uniprot ID/ACC: P00751 (CFAB_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: CFB | Gene ID: 629 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: p-nitrophenyl guanidinobenzoate | ||
Canonical SMILES: NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(cc1)[N+]([O-])=O | ||
Standard InChI: InChI=1S/C14H12N4O4/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21/h1-8H,(H4,15,16,17) | ||
HET Code: GBS | PubChem: 30744 | |
DrugBank: - | ChEMBL: CHEMBL550687 | |
Molecular Formula: C14H12N4O4 | Mol. Weight: 300.08585 | logP: 2.11937 |
HBD: 3 | HBA: 5 | |
#Rotatable Bonds: 4 | TPSA: 131.34 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Acyl Substitution | SER 674 | A | 9.5 | - | Ester |
Binding Affinity |
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