Structure of PDB 4q24 Chain A Binding Site BS01

Receptor Information
>4q24 Chain A (length=224) Species: 1971 (Streptomyces noursei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DHGMREEILGDRSRLIRQRGEHALIGICAGNSYFSQKNTVMLLQWAGQRF
ERTDVVYVDTHIDEMLIADGRSAQEAERSVKRTLKDLRRRLRRSLESVGD
HAERFRVRSLSELQETPEYRAVRERTDRAFEEDAEFATACEDMVRAVVMN
RPGDGVGISAEHLRAGLNYVLAEAPLFADSPGVFSVPSSVLCYHIDTPIT
AFLSRRETGFRAAEGQAYVVVRPQ
Ligand information
Ligand IDXVE
InChIInChI=1S/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1
InChIKeyOYHLRJGDELITAF-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc(cc1)CC(C(=O)CCl)NC(=O)OCc2ccccc2
CACTVS 3.352ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.6.1c1ccc(cc1)C[C@@H](C(=O)CCl)NC(=O)OCc2ccccc2
CACTVS 3.352ClCC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2
FormulaC18 H18 Cl N O3
NamePHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL]CARBAMATE
ChEMBLCHEMBL303579
DrugBank
ZINCZINC000001583409
PDB chain4q24 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4q24 Unravelling the mechanism of non-ribosomal peptide synthesis by cyclodipeptide synthases.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G35 C37 M152 A155 N159 Y178 E182 F186 Y202 T206
Binding residue
(residue number reindexed from 1)		G26 C28 M143 A146 N150 Y169 E173 F177 Y193 T197
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.20: cyclo(L-leucyl-L-phenylalanyl) synthase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016755 aminoacyltransferase activity
Biological Process
GO:0002780 antibacterial peptide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4q24, PDBe:4q24, PDBj:4q24
PDBsum4q24
PubMed25284085
UniProtQ8GED7|CLPS_STRNR Cyclo(L-leucyl-L-phenylalanyl) synthase (Gene Name=albC)

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