Structure of PDB 2ea2 Chain A Binding Site BS03

Receptor Information
>2ea2 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 IDF77
InChIInChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)
InChIKeyMGUQWAOYPINSIT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c2ccc(cc2)F
CACTVS 3.341CCc1ccc(N[S](=O)(=O)c2ccc(F)cc2)c(C(O)=O)c1C
ACDLabs 10.04O=S(=O)(Nc1ccc(c(c1C(=O)O)C)CC)c2ccc(F)cc2
FormulaC16 H16 F N O4 S
Name3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID;
3-ETHYL-6-(4-FLUORO-BENZENESULFONYLAMINO)-2-METHYL-BENZOIC ACID
ChEMBLCHEMBL230172
DrugBankDB07746
ZINCZINC000014965037
PDB chain2ea2 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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PDB2ea2 Lead optimization of methionine aminopeptidase-2 (MetAP2) inhibitors containing sulfonamides of 5,6-disubstituted anthranilic acids
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H231 L328 N329 H331 I338 E364 F366 Y444
Binding residue
(residue number reindexed from 1)		H122 L219 N220 H222 I229 E255 F257 Y335
Annotation score1
Binding affinityMOAD: ic50=0.016uM
PDBbind-CN: -logKd/Ki=7.80,IC50=16nM
BindingDB: IC50=16nM
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:2ea2, PDBe:2ea2, PDBj:2ea2
PDBsum2ea2
PubMed17350258
UniProtP50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)

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