Structure of PDB 5d6f Chain A Binding Site BS01

Receptor Information
>5d6f Chain A (length=369) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALD
QASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIK
ENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGR
IIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVME
SYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGGEATRMEEGE
VYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINEN
FGTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFE
HTILLRPTCKEVVSRGDDY
Ligand information
Ligand ID57R
InChIInChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19+/m0/s1
InChIKeyCDAJJINZTVFCPA-HNAYVOBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)NC(=O)OC1CCC(c2c1nnn2Cc3ccc(cc3)OC)(C)O
CACTVS 3.385COc1ccc(Cn2nnc3[C@H](CC[C@@](C)(O)c23)OC(=O)NC(C)C)cc1
OpenEye OEToolkits 1.9.2CC(C)NC(=O)O[C@H]1CC[C@@](c2c1nnn2Cc3ccc(cc3)OC)(C)O
CACTVS 3.385COc1ccc(Cn2nnc3[CH](CC[C](C)(O)c23)OC(=O)NC(C)C)cc1
ACDLabs 12.01OC3(CCC(OC(=O)NC(C)C)c1c3n(nn1)Cc2ccc(cc2)OC)C
FormulaC19 H26 N4 O4
Name(4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
ChEMBL
DrugBank
ZINCZINC000263620304
PDB chain5d6f Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5d6f Spiroepoxytriazoles Are Fumagillin-like Irreversible Inhibitors of MetAP2 with Potent Cellular Activity.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		H231 N327 L328 N329 I338 E364 A414 Y444
Binding residue
(residue number reindexed from 1)		H122 N218 L219 N220 I229 E255 A305 Y335
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.37,IC50=43uM
Enzymatic activity
Catalytic site (original residue number in PDB) D251 D262 H331 H339 E364 E459
Catalytic site (residue number reindexed from 1) D142 D153 H222 H230 E255 E350
Enzyme Commision number 3.4.11.18: methionyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0070006 metalloaminopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5d6f, PDBe:5d6f, PDBj:5d6f
PDBsum5d6f
PubMed26686773
UniProtP50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)

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