Structure of PDB 3lqf Chain A Binding Site BS02

Receptor Information
>3lqf Chain A (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 IDMRY
InChIInChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+
InChIKeyUNXHWFMMPAWVPI-ZXZARUISSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH](O)[CH](O)CO
OpenEye OEToolkits 1.5.0C(C(C(CO)O)O)O
ACDLabs 10.04OCC(O)C(O)CO
OpenEye OEToolkits 1.5.0C([C@H]([C@H](CO)O)O)O
CACTVS 3.341OC[C@@H](O)[C@@H](O)CO
FormulaC4 H10 O4
NameMESO-ERYTHRITOL
ChEMBLCHEMBL349605
DrugBankDB04481
ZINCZINC000017971067
PDB chain3lqf Chain A Residue 258 [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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PDB3lqf Structural insight into substrate differentiation of the sugar-metabolizing enzyme galactitol dehydrogenase from Rhodobacter sphaeroides D.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N151 Y159 Y191 T197 M200
Binding residue
(residue number reindexed from 1)		N151 Y159 Y191 T197 M200
Annotation score3
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:3lqf, PDBe:3lqf, PDBj:3lqf
PDBsum3lqf
PubMed20410293
UniProtC0KTJ6|GATDH_CERSP Galactitol 2-dehydrogenase (L-tagatose-forming)

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