Structure of PDB 7a15 Chain A Binding Site BS01

Receptor Information
>7a15 Chain A (length=365) 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
SYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVATRMEEGEVYAI
ETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTL
AFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTIL
LRPTCKEVVSRGDDY
Ligand information
Ligand IDQV5
InChIInChI=1S/C22H24ClFN4O2/c1-12(2)30-19-9-13(28-7-5-26-6-8-28)3-4-14(19)20-15-10-16(23)17(24)11-18(15)27-21(20)22(25)29/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,25,29)
InChIKeyMOVJBOWCKBGZHU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(Cl)cc23)C(N)=O)N4CCNCC4
OpenEye OEToolkits 2.0.7CC(C)Oc1cc(ccc1c2c3cc(c(cc3[nH]c2C(=O)N)F)Cl)N4CCNCC4
FormulaC22 H24 Cl F N4 O2
Name5-chloranyl-6-fluoranyl-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide
ChEMBLCHEMBL4762949
DrugBank
ZINC
PDB chain7a15 Chain A Residue 508 [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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PDB7a15 Structure-based optimisation of orally active & reversible MetAP-2 inhibitors maintaining a tight 'molecular budget'.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F219 H231 H331 I338 H339 H382 Y383 M384 A414 Y444
Binding residue
(residue number reindexed from 1)		F110 H122 H222 I229 H230 H269 Y270 M271 A301 Y331
Annotation score1
Binding affinityMOAD: ic50=0.00000001M
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 E251 E346
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:7a15, PDBe:7a15, PDBj:7a15
PDBsum7a15
PubMed32919012
UniProtP50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)

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