Structure of PDB 4iku Chain A Binding Site BS01

Receptor Information
>4iku Chain A (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKL
LSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCY
PSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHG
DLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHA
QANGFSVVRSYCGHGIHKLFHTAPNVPHYAKNKAVGVMKSGHVFTIEPMI
CEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARP
HFMS
Ligand information
Ligand IDSHX
InChIInChI=1S/C19H18ClN5O/c1-12-16(20)19(25-18(23-12)14-9-5-6-10-22-14)24-15(17(21)26)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,21,26)(H,23,24,25)/t15-/m1/s1
InChIKeySELSGPMCFPHSDG-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1nc(nc(N[C@H](Cc2ccccc2)C(N)=O)c1Cl)c3ccccn3
CACTVS 3.370Cc1nc(nc(N[CH](Cc2ccccc2)C(N)=O)c1Cl)c3ccccn3
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccccn2)N[C@H](Cc3ccccc3)C(=O)N)Cl
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccccn2)NC(Cc3ccccc3)C(=O)N)Cl
ACDLabs 12.01O=C(N)C(Nc1nc(nc(c1Cl)C)c2ncccc2)Cc3ccccc3
FormulaC19 H18 Cl N5 O
NameNalpha-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-D-phenylalaninamide
ChEMBL
DrugBank
ZINCZINC000098209409
PDB chain4iku Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4iku Identification, Biochemical and Structural Evaluation of Species-Specific Inhibitors against Type I Methionine Aminopeptidases
Resolution1.3 Å
Binding residue
(original residue number in PDB)		Y195 H212 Y300 H310 W353
Binding residue
(residue number reindexed from 1)		Y106 H123 Y211 H221 W264
Annotation score1
Binding affinityMOAD: ic50=1.79uM
PDBbind-CN: -logKd/Ki=5.75,IC50=1.79uM
Enzymatic activity
Catalytic site (original residue number in PDB) D229 D240 H303 H310 E336 E367
Catalytic site (residue number reindexed from 1) D140 D151 H214 H221 E247 E278
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:4iku, PDBe:4iku, PDBj:4iku
PDBsum4iku
PubMed23767698
UniProtP53582|MAP11_HUMAN Methionine aminopeptidase 1 (Gene Name=METAP1)

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