PDB Entry (5yr4)
PDB ID: 5yr4 Resolution: 1.82 Å Exp. Method: X-RAY DIFFRACTION
PMID: 30837307 DOI: 10.1042/BCJ20180874
Protein
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
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
-