Structure of PDB 6ie0 Chain B Binding Site BS01

Receptor Information
>6ie0 Chain B (length=347) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKAARWHNQKDIRIEHIEEPKTEPGKVKIKVKWCGICGSDLHEYLGGPI
FIPVDKPHPLTNETAPVTMGHEFSGEVVEVGEGVENYKVGDRVVVEPIFA
THGHQGAYNLDEQMGFLGLAGGGGGFSEYVSVDEELLFKLPDELSYEQGA
LVEPSAVALYAVRSSKLKAGDKAAVFGCGPIGLLVIEALKAAGATDIYAV
ELSPERQQKAEELGAIIVDPSKTDDVVAEIAERTGGGVDVAFEVTGVPVV
LRQAIQSTTIAGETVIVSIWEKGAEIHPNDIVIKERTVKGIIGYRDIFPA
VLSLMKEGYFSADKLVTKKIVLDDLIEEGFGALIKEKSQVKILVRPN
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain6ie0 Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ie0 X-ray crystal structure of 2R,3R-butanediol dehydrogenase from Bacillus subtilis
Resolution2.976 Å
Binding residue
(original residue number in PDB)		C37 H70
Binding residue
(residue number reindexed from 1)		C38 H71
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C37 S39 H42 H70
Catalytic site (residue number reindexed from 1) C38 S40 H43 H71
Enzyme Commision number 1.1.1.4: (R,R)-butanediol dehydrogenase.
Gene Ontology
Molecular Function
GO:0000721 (R,R)-butanediol dehydrogenase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:6ie0, PDBe:6ie0, PDBj:6ie0
PDBsum6ie0
PubMed
UniProtO34788|BDHA_BACSU (R,R)-butanediol dehydrogenase (Gene Name=bdhA)

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