Structure of PDB 4hxx Chain A Binding Site BS03

Receptor Information
>4hxx 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 ID1AY
InChIInChI=1S/C28H29Cl2N5/c1-20-26(30)28(35-27(34-20)24-16-15-23(29)18-32-24)33-19-25(22-13-6-3-7-14-22)31-17-9-8-12-21-10-4-2-5-11-21/h2-7,10-11,13-16,18,25,31H,8-9,12,17,19H2,1H3,(H,33,34,35)/t25-/m0/s1
InChIKeyUZZVALJVPJZKDU-VWLOTQADSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccc(cn2)Cl)NCC(c3ccccc3)NCCCCc4ccccc4)Cl
CACTVS 3.385Cc1nc(nc(NC[C@H](NCCCCc2ccccc2)c3ccccc3)c1Cl)c4ccc(Cl)cn4
ACDLabs 12.01Clc4cnc(c1nc(c(Cl)c(n1)NCC(c2ccccc2)NCCCCc3ccccc3)C)cc4
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccc(cn2)Cl)NC[C@@H](c3ccccc3)NCCCCc4ccccc4)Cl
CACTVS 3.385Cc1nc(nc(NC[CH](NCCCCc2ccccc2)c3ccccc3)c1Cl)c4ccc(Cl)cn4
FormulaC28 H29 Cl2 N5
Name(1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-diamine
ChEMBLCHEMBL2392921
DrugBank
ZINCZINC000096271214
PDB chain4hxx Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hxx Pyridinylpyrimidines selectively inhibit human methionine aminopeptidase-1.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		E128 Q129 K132 Y195 F198 C203 H212 H310 W353
Binding residue
(residue number reindexed from 1)		E39 Q40 K43 Y106 F109 C114 H123 H221 W264
Annotation score1
Binding affinityBindingDB: EC50=200nM
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
View graph for
Biological Process
External links
PDB RCSB:4hxx, PDBe:4hxx, PDBj:4hxx
PDBsum4hxx
PubMed23507151
UniProtP53582|MAP11_HUMAN Methionine aminopeptidase 1 (Gene Name=METAP1)

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