Structure of PDB 2ga2 Chain A Binding Site BS03

Receptor Information
>2ga2 Chain A (length=369) 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
SYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIIKGGEATRMEEGE
VYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINEN
FGTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFE
HTILLRPTCKEVVSRGDDY
Ligand information
Ligand IDA19
InChIInChI=1S/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)
InChIKeyJDVLYAYDIMUAAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc(Cl)cc2
ACDLabs 10.04Brc2cc(c(NS(=O)(=O)c1ccc(Cl)cc1)cc2)C(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1S(=O)(=O)Nc2ccc(cc2C(=O)O)Br)Cl
FormulaC13 H9 Br Cl N O4 S
Name5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID
ChEMBLCHEMBL212522
DrugBankDB07309
ZINCZINC000000754636
PDB chain2ga2 Chain A Residue 482 [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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PDB2ga2 Development of sulfonamide compounds as potent methionine aminopeptidase type II inhibitors with antiproliferative properties.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H231 L328 N329 H331 I338 H339 E364 F366 Y444
Binding residue
(residue number reindexed from 1)		H122 L219 N220 H222 I229 H230 E255 F257 Y335
Annotation score1
Binding affinityMOAD: ic50=3uM
PDBbind-CN: -logKd/Ki=5.52,IC50=3uM
BindingDB: IC50=9100nM
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 E255 E350
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:2ga2, PDBe:2ga2, PDBj:2ga2
PDBsum2ga2
PubMed16632353
UniProtP50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)

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