Structure of PDB 2wdz Chain D Binding Site BS01

Receptor Information
>2wdz Chain D (length=254) Species: 1063 (Cereibacter sphaeroides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDYRTVFRLDGACAAVTGAGSGIGLEICRAFAASGARLILIDREAAALDR
AAQELGAAVAARIVADVTDAEAMTAAAAEAEAVAPVSILVNSAGIARLHD
ALETDDATWRQVMAVNVDGMFWASRAFGRAMVARGAGAIVNLGSMSGTIV
NRPQFASSYMASKGAVHQLTRALAAEWAGRGVRVNALAPGYVATEMTLKM
RERPELFETWLDMTPMGRCGEPSEIAAAALFLASPAASYVTGAILAVDGG
YTVW
Ligand information
Ligand ID1SP
InChIInChI=1S/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3/t5-/m0/s1
InChIKeyWCVRQHFDJLLWFE-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCC[C@@H](CO)O
ACDLabs 10.04OCC(O)CCC
CACTVS 3.352CCC[C@H](O)CO
OpenEye OEToolkits 1.6.1CCCC(CO)O
CACTVS 3.352CCC[CH](O)CO
FormulaC5 H12 O2
Name(2S)-pentane-1,2-diol
ChEMBL
DrugBank
ZINCZINC000000391844
PDB chain2wdz Chain A Residue 259 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2wdz Structural Insight Into Substrate Differentiation of the Sugar-Metabolizing Enzyme Galactitol Dehydrogenase from Rhodobacter Sphaeroides D.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		A45 L48 D49 R62
Binding residue
(residue number reindexed from 1)		A45 L48 D49 R62
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G22 S144 Y159 K163
Catalytic site (residue number reindexed from 1) G22 S144 Y159 K163
Enzyme Commision number 1.1.1.406: galactitol 2-dehydrogenase (L-tagatose-forming).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:2wdz, PDBe:2wdz, PDBj:2wdz
PDBsum2wdz
PubMed20410293
UniProtC0KTJ6|GATDH_CERSP Galactitol 2-dehydrogenase (L-tagatose-forming)

[Back to BioLiP]