Structure of PDB 2ea4 Chain A Binding Site BS03

Receptor Information
>2ea4 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 IDF79
InChIInChI=1S/C17H19FN2O5S/c1-2-11-3-8-14(15(17(21)22)16(11)25-10-9-19)20-26(23,24)13-6-4-12(18)5-7-13/h3-8,20H,2,9-10,19H2,1H3,(H,21,22)
InChIKeyYLNWNNUWISTBAA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1ccc(N[S](=O)(=O)c2ccc(F)cc2)c(C(O)=O)c1OCCN
ACDLabs 10.04Fc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)O)c(OCCN)c(cc2)CC
OpenEye OEToolkits 1.5.0CCc1ccc(c(c1OCCN)C(=O)O)NS(=O)(=O)c2ccc(cc2)F
FormulaC17 H19 F N2 O5 S
Name2-(2-AMINOETHOXY)-3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}BENZOIC ACID
ChEMBLCHEMBL230492
DrugBank
ZINCZINC000014965095
PDB chain2ea4 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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PDB2ea4 Lead optimization of methionine aminopeptidase-2 (MetAP2) inhibitors containing sulfonamides of 5,6-disubstituted anthranilic acids
Resolution2.35 Å
Binding residue
(original residue number in PDB)		F219 H231 D251 D262 L328 N329 H331 H339 E364 F366 Y444
Binding residue
(residue number reindexed from 1)		F110 H122 D142 D153 L219 N220 H222 H230 E255 F257 Y335
Annotation score1
Binding affinityMOAD: ic50=0.046uM
PDBbind-CN: -logKd/Ki=7.34,IC50=46nM
BindingDB: IC50=46nM
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:2ea4, PDBe:2ea4, PDBj:2ea4
PDBsum2ea4
PubMed17350258
UniProtP50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)

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