PDB Entry (1b59)
PDB ID: 1b59 Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 9812898 DOI: 10.1126/science.282.5392.1324
Protein
Protein Name: Methionine aminopeptidase 2
Uniprot ID/ACC: P50579 (MAP2_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: METAP2 Gene ID: 10988
Protein Class: HYDROLASE
Ligand
Ligand Name:   OVALICIN
Canonical SMILES:   C[C@@]1(O)CCC(=O)[C@@H](OC)[C@]1(O)[C@@]2(C)O[C@@H]2CC=C(C)C
Standard InChI:   InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1
HET Code:   OVA PubChem:   5289086
DrugBank:   DB04324 ChEMBL:   CHEMBL1235035
Molecular Formula:   C16H26O5 Mol. Weight:   298.178 logP:   1.3602
HBD:   2 HBA:   5
#Rotatable Bonds:   4 TPSA:   79.29
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Hemiaminalization HIS 231 A 64.46 0.59 Ketone
Binding Affinity
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