Structure of PDB 4u1b Chain A Binding Site BS03

Receptor Information
>4u1b 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 IDQ08
InChIInChI=1S/C8H20NO3P/c1-3-5-7(6-4-2)8(9)13(10,11)12/h7-8H,3-6,9H2,1-2H3,(H2,10,11,12)/t8-/m1/s1
InChIKeyPERCJHHIZBJKQX-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCC(CCC)[C@H](N)P(=O)(O)O
CACTVS 3.385CCCC(CCC)[C@H](N)[P](O)(O)=O
CACTVS 3.385CCCC(CCC)[CH](N)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(N)C(CCC)CCC
OpenEye OEToolkits 1.9.2CCCC(CCC)C(N)P(=O)(O)O
FormulaC8 H20 N O3 P
Name[(1R)-1-amino-2-propylpentyl]phosphonic acid
ChEMBL
DrugBank
ZINCZINC000035962600
PDB chain4u1b 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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PDB4u1b Identification of the Molecular Basis of Inhibitor Selectivity between the Human and Streptococcal Type I Methionine Aminopeptidases
Resolution1.89 Å
Binding residue
(original residue number in PDB)		F198 C203 H212 D229 D240 H303 H310 E336 E367
Binding residue
(residue number reindexed from 1)		F109 C114 H123 D140 D151 H214 H221 E247 E278
Annotation score1
Binding affinityMOAD: Ki=4.9uM
PDBbind-CN: -logKd/Ki=5.31,Ki=4.9uM
BindingDB: Ki=4900nM
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:4u1b, PDBe:4u1b, PDBj:4u1b
PDBsum4u1b
PubMed25699713
UniProtP53582|MAP11_HUMAN Methionine aminopeptidase 1 (Gene Name=METAP1)

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