PDB Entry (5yr4) |
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PDB ID: 5yr4 | Resolution: 1.82 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 30837307 | DOI: 10.1042/BCJ20180874 | |
Protein |
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Protein Name: Methionine aminopeptidase 1 | |
Uniprot ID/ACC: P53582 (MAP11_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: METAP1 | Gene ID: 23173 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: TNP-470 | ||
Canonical SMILES: CC(C)=CC[C@@H](O1)[C@@]1(C)[C@H]([C@]2(C)O)[C@H](OC)[C@@H](CC2)OC(=O)NC(=O)CCl | ||
Standard InChI: InChI=1S/C19H30ClNO6/c1-11(2)6-7-13-19(4,27-13)16-15(25-5)12(8-9-18(16,3)24)26-17(23)21-14(22)10-20/h6,12-13,15-16,24H,7-10H2,1-5H3,(H,21,22,23)/t12-,13-,15-,16+,18-,19+/m1/s1 | ||
HET Code: TN4 | PubChem: 5326425 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C19H30ClNO6 | Mol. Weight: 403.17618 | logP: 2.5364 |
HBD: 2 | HBA: 6 | |
#Rotatable Bonds: 6 | TPSA: 97.39 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Aliphatic Subsititution | HIS 212 | A | 61.92 | -2.67 | Halomethyl Carbonyl |
Binding Affinity |
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