Structure of PDB 5jhu Chain A Binding Site BS03

Receptor Information
>5jhu Chain A (length=362) 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
SYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPTRMEEGEVYAIETF
GSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFC
RRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRP
TCKEVVSRGDDY
Ligand information
Ligand ID6KO
InChIInChI=1S/C18H19N5O3/c1-25-15-7-3-2-6-14(15)17(24)26-11-13-5-4-10-22(13)16-8-9-19-18-20-12-21-23(16)18/h2-3,6-9,12-13H,4-5,10-11H2,1H3/t13-/m1/s1
InChIKeyQRTGQCHFTKWKOO-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4ncnn34
OpenEye OEToolkits 2.0.4COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4n3ncn4
CACTVS 3.385COc1ccccc1C(=O)OC[CH]2CCCN2c3ccnc4ncnn34
OpenEye OEToolkits 2.0.4COc1ccccc1C(=O)OCC2CCCN2c3ccnc4n3ncn4
ACDLabs 12.01c4c(C(=O)OCC1N(CCC1)c3ccnc2ncnn23)c(OC)ccc4
FormulaC18 H19 N5 O3
Name[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate
ChEMBL
DrugBank
ZINCZINC000584904823
PDB chain5jhu Chain A Residue 505 [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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PDB5jhu Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F219 H231 D251 D262 H331 I338 H339 Y444
Binding residue
(residue number reindexed from 1)		F110 H122 D142 D153 H222 I229 H230 Y328
Annotation score1
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 E248 E343
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
View graph for
Biological Process
External links
PDB RCSB:5jhu, PDBe:5jhu, PDBj:5jhu
PDBsum5jhu
PubMed27155900
UniProtP50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)

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