Structure of PDB 4z7m Chain A Binding Site BS02

Receptor Information
>4z7m Chain A (length=261) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVN
EQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVI
KDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGA
AIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTF
TIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLR
KDDTIPAIISH
Ligand information
Ligand ID4L9
InChIInChI=1S/C24H25F2N3O3/c1-15(27-22(30)13-16-11-18(25)14-19(26)12-16)23(31)28-20-9-6-10-21(29(2)24(20)32)17-7-4-3-5-8-17/h3-8,10-12,14-15,20-21H,9,13H2,1-2H3,(H,27,30)(H,28,31)/t15-,20-,21+/m0/s1
InChIKeyXGCLGFYBNGRVHO-ONGXBYRLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[CH]2CC=C[CH](N(C)C2=O)c3ccccc3
OpenEye OEToolkits 1.9.2CC(C(=O)NC1CC=CC(N(C1=O)C)c2ccccc2)NC(=O)Cc3cc(cc(c3)F)F
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)N[C@H]1CC=C[C@@H](N(C1=O)C)c2ccccc2)NC(=O)Cc3cc(cc(c3)F)F
CACTVS 3.385C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]2CC=C[C@@H](N(C)C2=O)c3ccccc3
ACDLabs 12.01CC(C(=O)NC1CC=CC(N(C1=O)C)c2ccccc2)NC(Cc3cc(cc(F)c3)F)=O
FormulaC24 H25 F2 N3 O3
NameN~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide
ChEMBLCHEMBL3601184
DrugBank
ZINCZINC000135862963
PDB chain4z7m Chain A Residue 302 [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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PDB4z7m Novel Inhibitors of Bacterial Methionine Aminopeptidase with Broad-Spectrum Biochemical Activity
Resolution1.43 Å
Binding residue
(original residue number in PDB)		C59 Y65 C70 H79 Y168 C169 H178 E204 M206
Binding residue
(residue number reindexed from 1)		C58 Y64 C69 H78 Y167 C168 H177 E203 M205
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H79 D97 D108 H171 R175 H178 Q182 E204 N208 Q233 E235
Catalytic site (residue number reindexed from 1) H78 D96 D107 H170 R174 H177 Q181 E203 N207 Q232 E234
Enzyme Commision number 3.4.11.18: methionyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0004177 aminopeptidase activity
GO:0004239 initiator methionyl aminopeptidase activity
GO:0008198 ferrous iron binding
GO:0008235 metalloexopeptidase activity
GO:0046872 metal ion binding
GO:0046914 transition metal ion binding
GO:0070006 metalloaminopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4z7m, PDBe:4z7m, PDBj:4z7m
PDBsum4z7m
PubMed
UniProtP0AE18|MAP1_ECOLI Methionine aminopeptidase (Gene Name=map)

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