Structure of PDB 7a12 Chain A Binding Site BS01

Receptor Information
>7a12 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 IDQVK
InChIInChI=1S/C15H11ClN2O/c16-10-6-7-12-11(8-10)13(14(18-12)15(17)19)9-4-2-1-3-5-9/h1-8,18H,(H2,17,19)
InChIKeyASGAHGHLFFGPBN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1[nH]c2ccc(Cl)cc2c1c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3cc(ccc3[nH]c2C(=O)N)Cl
FormulaC15 H11 Cl N2 O
Name5-chloranyl-3-phenyl-1~{H}-indole-2-carboxamide
ChEMBLCHEMBL4744483
DrugBank
ZINCZINC000002571516
PDB chain7a12 Chain A Residue 510 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7a12 Structure-based optimisation of orally active & reversible MetAP-2 inhibitors maintaining a tight 'molecular budget'.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H331 I338 H339 H382 Y383 A414 Y444
Binding residue
(residue number reindexed from 1)		H222 I229 H230 H270 Y271 A302 Y332
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 E252 E347
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:7a12, PDBe:7a12, PDBj:7a12
PDBsum7a12
PubMed32919012
UniProtP50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)

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