Structure of PDB 5jfr Chain A Binding Site BS03

Receptor Information
>5jfr Chain A (length=366) 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
SYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGTRMEEGEVYA
IETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGT
LAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTI
LLRPTCKEVVSRGDDY
Ligand information
Ligand ID6KP
InChIInChI=1S/C16H11FN6/c1-8-13(5-11-16(21-8)19-7-18-11)23-12-3-2-9(17)4-10(12)15-14(23)6-20-22-15/h2-7H,1H3,(H,20,22)(H,18,19,21)
InChIKeyBGVWCIRYUNODHW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(cc2c(n1)[nH]cn2)n3c4ccc(cc4c5c3c[nH]n5)F
ACDLabs 12.01n1c(C)c(cc2c1ncn2)n4c3c(nnc3)c5cc(F)ccc45
CACTVS 3.385Cc1nc2[nH]cnc2cc1n3c4c[nH]nc4c5cc(F)ccc35
FormulaC16 H11 F N6
Name7-fluoro-4-(5-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2,4-dihydropyrazolo[4,3-b]indole
ChEMBLCHEMBL3797399
DrugBank
ZINCZINC000210488947
PDB chain5jfr Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jfr Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 2.
Resolution1.6 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 A302 Y332
Annotation score1
Binding affinityMOAD: ic50=5nM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
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 E252 E347
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:5jfr, PDBe:5jfr, PDBj:5jfr
PDBsum5jfr
PubMed27136719
UniProtP50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)

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