Structure of PDB 5lyx Chain A Binding Site BS01

Receptor Information
>5lyx Chain A (length=363) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSKKALDQA
SEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKEN
GLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRII
DCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESY
EVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGGEATRMEEGEVY
AIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFG
TLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHT
ILLRPTCKEVVSR
Ligand information
Ligand ID7BF
InChIInChI=1S/C19H18N6O/c1-3-14-11-20-8-6-16(14)17(5-1)26-12-15-4-2-10-24(15)18-7-9-21-19-22-13-23-25(18)19/h1,3,5-9,11,13,15H,2,4,10,12H2/t15-/m1/s1
InChIKeyUCCCEISNAUTIDA-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2cnccc2c(c1)OCC3CCCN3c4ccnc5n4ncn5
CACTVS 3.385C1C[C@H](COc2cccc3cnccc23)N(C1)c4ccnc5ncnn45
CACTVS 3.385C1C[CH](COc2cccc3cnccc23)N(C1)c4ccnc5ncnn45
OpenEye OEToolkits 2.0.6c1cc2cnccc2c(c1)OC[C@H]3CCCN3c4ccnc5n4ncn5
FormulaC19 H18 N6 O
Name5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline
ChEMBL
DrugBank
ZINC
PDB chain5lyx 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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PDB5lyx Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F219 H231 D251 D262 H331 I338 H339 A414 Y444
Binding residue
(residue number reindexed from 1)		F108 H120 D140 D151 H220 I227 H228 A303 Y333
Annotation score1
Binding affinityMOAD: ic50=0.038uM
PDBbind-CN: -logKd/Ki=7.42,IC50=0.038uM
Enzymatic activity
Catalytic site (original residue number in PDB) D251 D262 H331 H339 E364 E459
Catalytic site (residue number reindexed from 1) D140 D151 H220 H228 E253 E348
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:5lyx, PDBe:5lyx, PDBj:5lyx
PDBsum5lyx
PubMed27998678
UniProtP50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)

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