Structure of PDB 7a13 Chain A Binding Site BS01

Receptor Information
>7a13 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
SYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKATRMEEGEVYA
IETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGT
LAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTI
LLRPTCKEVVSRGDDY
Ligand information
Ligand IDQW5
InChIInChI=1S/C16H13ClN2O2/c1-21-11-4-2-3-9(7-11)14-12-8-10(17)5-6-13(12)19-15(14)16(18)20/h2-8,19H,1H3,(H2,18,20)
InChIKeyINZGVMONFMTZEK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2c3cc(ccc3[nH]c2C(=O)N)Cl
CACTVS 3.385COc1cccc(c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O
FormulaC16 H13 Cl N2 O2
Name5-chloranyl-3-(3-methoxyphenyl)-1~{H}-indole-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7a13 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7a13 Structure-based optimisation of orally active & reversible MetAP-2 inhibitors maintaining a tight 'molecular budget'.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		H231 H331 I338 H339 H382 Y383 M384 A414 Y444
Binding residue
(residue number reindexed from 1)		H122 H222 I229 H230 H270 Y271 M272 A302 Y332
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 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
View graph for
Biological Process
External links
PDB RCSB:7a13, PDBe:7a13, PDBj:7a13
PDBsum7a13
PubMed32919012
UniProtP50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)

[Back to BioLiP]