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BioLiP

Structure of PDB 5ji6 Chain A Binding Site BS03

Receptor Information
>5ji6 Chain A (length=368) 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
SYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGEATRMEEGEV
YAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENF
GTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEH
TILLRPTCKEVVSRGDDY
Ligand information
Ligand ID6KN
InChIInChI=1S/C14H10F3N3/c1-8-6-18-3-2-10(8)11-4-9(14(15,16)17)5-13-12(11)7-19-20-13/h2-7H,1H3,(H,19,20)
InChIKeySERKGWYXQDCJCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cnccc1c2cc(cc3c2cn[nH]3)C(F)(F)F
ACDLabs 12.01c3cc(c2c1cnnc1cc(c2)C(F)(F)F)c(C)cn3
CACTVS 3.385Cc1cnccc1c2cc(cc3[nH]ncc23)C(F)(F)F
FormulaC14 H10 F3 N3
Name4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1H-indazole
ChEMBLCHEMBL3798034
DrugBank
ZINCZINC000204911738
PDB chain5ji6 Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ji6 Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H231 D262 H331 I338 H339 A414 Y444
Binding residue
(residue number reindexed from 1)		H122 D153 H222 I229 H230 A304 Y334
Annotation score1
Binding affinityMOAD: ic50=0.011uM
PDBbind-CN: -logKd/Ki=7.96,IC50=0.011uM
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 E254 E349
Enzyme Commision number 3.4.11.18: methionyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0070006 metalloaminopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:5ji6, PDBe:5ji6, PDBj:5ji6
PDBsum5ji6
PubMed27155900
UniProtP50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)

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