Structure of PDB 1yw9 Chain A Binding Site BS03

Receptor Information
>1yw9 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 IDA84
InChIInChI=1S/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/b7-5-
InChIKeyCTZLIARLNXSXGL-ALCCZGGFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)CC=Cc1cc(F)ccc1[S](=O)(=O)Nc2ccc3CCCCc3c2C(O)=O
OpenEye OEToolkits 1.5.0CN(C)C\C=C/c1cc(ccc1S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)F
ACDLabs 10.04Fc1ccc(c(\C=C/CN(C)C)c1)S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3
OpenEye OEToolkits 1.5.0CN(C)CC=Cc1cc(ccc1S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)F
CACTVS 3.341CN(C)C\C=C/c1cc(F)ccc1[S](=O)(=O)Nc2ccc3CCCCc3c2C(O)=O
FormulaC22 H25 F N2 O4 S
Name2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID
ChEMBL
DrugBankDB07323
ZINCZINC000014964902
PDB chain1yw9 Chain A Residue 482 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1yw9 Discovery and optimization of anthranilic acid sulfonamides as inhibitors of methionine aminopeptidase-2: a structural basis for the reduction of albumin binding.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		H231 L328 N329 H331 I338 H339 E364 A414 Y444 L447
Binding residue
(residue number reindexed from 1)		H122 L219 N220 H222 I229 H230 E255 A305 Y335 L338
Annotation score1
Binding affinityMOAD: ic50=0.019uM
BindingDB: IC50=19nM
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
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Biological Process
External links
PDB RCSB:1yw9, PDBe:1yw9, PDBj:1yw9
PDBsum1yw9
PubMed16789740
UniProtP50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)

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