Structure of PDB 4u71 Chain A Binding Site BS03

Receptor Information
>4u71 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
QANGFSVVRSYCGHGIHKLMHTAPNVPHYAKNKAVGVMKSGHVFTIEPMI
CEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARP
HFMS
Ligand information
Ligand IDQ03
InChIInChI=1S/C7H16NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h6-7H,1-5,8H2,(H2,9,10,11)/t7-/m1/s1
InChIKeyOOGDWWCJEPHBDQ-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1CCC(CC1)[C@H](N)P(=O)(O)O
OpenEye OEToolkits 1.9.2C1CCC(CC1)C(N)P(=O)(O)O
CACTVS 3.385N[CH](C1CCCCC1)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(N)C1CCCCC1
CACTVS 3.385N[C@@H](C1CCCCC1)[P](O)(O)=O
FormulaC7 H16 N O3 P
Name[(R)-amino(cyclohexyl)methyl]phosphonic acid
ChEMBLCHEMBL1673067
DrugBank
ZINC
PDB chain4u71 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u71 Identification of the Molecular Basis of Inhibitor Selectivity between the Human and Streptococcal Type I Methionine Aminopeptidases
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P192 Y195 C203 H212 D229 D240 M309 H310 E336 E367
Binding residue
(residue number reindexed from 1)		P103 Y106 C114 H123 D140 D151 M220 H221 E247 E278
Annotation score1
Binding affinityMOAD: Ki=6uM
PDBbind-CN: -logKd/Ki=5.22,Ki=6.0uM
BindingDB: Ki=>500000nM
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:4u71, PDBe:4u71, PDBj:4u71
PDBsum4u71
PubMed25699713
UniProtP53582|MAP11_HUMAN Methionine aminopeptidase 1 (Gene Name=METAP1)

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