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Structure of PDB 1r5g Chain A Binding Site BS03

Receptor Information
>1r5g 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 IDAO1
InChIInChI=1S/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/t13-,17-,18-/m0/s1
InChIKeyAIIOXZPEXXZCML-KKXDTOCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCSCC[C@@H]([C@@H](C(=O)N[C@@H](C)c1cccc2c1cccc2)O)N
OpenEye OEToolkits 1.5.0CCSCCC(C(C(=O)NC(C)c1cccc2c1cccc2)O)N
CACTVS 3.341CCSCC[CH](N)[CH](O)C(=O)N[CH](C)c1cccc2ccccc12
CACTVS 3.341CCSCC[C@H](N)[C@H](O)C(=O)N[C@@H](C)c1cccc2ccccc12
ACDLabs 10.04O=C(NC(c2cccc1ccccc12)C)C(O)C(N)CCSCC
FormulaC19 H26 N2 O2 S
Name(2S,3R)-3-AMINO-2-HYDROXY-5-(ETHYLSULFANYL)PENTANOYL-((S)-(-)-(1-NAPHTHYL)ETHYL)AMIDE
ChEMBL
DrugBankDB04108
ZINCZINC000012504146
PDB chain1r5g Chain A Residue 501 [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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PDB1r5g 3-Amino-2-hydroxyamides and related compounds as inhibitors of methionine aminopeptidase-2.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F219 H231 D262 N329 H331 H339 E364 Y444 E459
Binding residue
(residue number reindexed from 1)		F110 H122 D153 N220 H222 H230 E255 Y335 E350
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.52,IC50=0.03uM
BindingDB: IC50=22nM
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:1r5g, PDBe:1r5g, PDBj:1r5g
PDBsum1r5g
PubMed15012983
UniProtP50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)

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