Structure of PDB 1cwu Chain A Binding Site BS02

Receptor Information
>1cwu Chain A (length=296) Species: 3708 (Brassica napus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPIDLRGKRAFIAGIADDNGYGWAVAKSLAAAGAEILVGTWVPALNIFET
SLRRGKFDQSRVLPDGSLMEIKKVYPLDAVFDNPEDVPEDVKANKRYAGS
SNWTVQEAAECVRQDFGSIDILVHSLGNGPEVSKPLLETSRKGYLAAISA
SSYSFVSLLSHFLPIMNPGGASISLTYIASERIIPGYGGGMSSAKAALES
DTRVLAFEAGRKQNIRVNTISAGPLGSRAAKAIGFIDTMIEYSYNNAPIQ
KTLTADEVGNAAAFLVSPLASAITGATIYVDNGLNSMGVALDSPVF
Ligand information
Ligand IDTDB
InChIInChI=1S/C9H13BN2O3S2/c1-3-4-17(14,15)12-10(13)8-5-7(2)16-9(8)6-11-12/h5-6,13H,3-4H2,1-2H3
InChIKeyTVXLILKNSPCVRB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N1N=Cc2sc(cc2B1O)C)CCC
CACTVS 3.341CCC[S](=O)(=O)N1N=Cc2sc(C)cc2B1O
OpenEye OEToolkits 1.5.0B1(c2cc(sc2C=NN1S(=O)(=O)CCC)C)O
FormulaC9 H13 B N2 O3 S2
Name6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL;
Diazaborine
ChEMBLCHEMBL174539
DrugBankDB08605
ZINC
PDB chain1cwu Chain A Residue 502 [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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PDB1cwu Inhibitor binding studies on enoyl reductase reveal conformational changes related to substrate recognition.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G138 N139 Y188 Y198 M202 K206 A240 A241 I244
Binding residue
(residue number reindexed from 1)		G127 N128 Y177 Y187 M191 K195 A229 A230 I233
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y198 K206
Catalytic site (residue number reindexed from 1) Y187 K195
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1cwu, PDBe:1cwu, PDBj:1cwu
PDBsum1cwu
PubMed10521472
UniProtP80030|FABI_BRANA Enoyl-[acyl-carrier-protein] reductase [NADH], chloroplastic

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