Structure of PDB 2x06 Chain A Binding Site BS01

Receptor Information
>2x06 Chain A (length=344) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MILKPENEKKLIIDVLKKFGVPEEDAKITADVFVDADLKGFTSHGIGRFP
QYITALKLGNINPKPDIKIVKESPATAVIDGDLGLGQVVGKKAMELAIKK
AKNVGVGVVATRNANHFGIAGYYSELAMNQDMIGITITNTEPAMAPFGGK
EKILGTNPIAIAFKGNKYKFSLDMATASIARGKILEALRKKIKIPEGCAV
DKDGKPTTDPAKALEGCILPFGGPKGYGLALAIEMLSAIGGAEVGTKVKG
TANPEERCTKGDLFIAINPEFFMGKEEFKRKVDELLDEIKNSEPAEGFEI
LIPGEIEERNKMKRKDGFEIDKNLYNQLKEICNELGLNIEDYIE
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain2x06 Chain A Residue 4001 [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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PDB2x06 Methanoarchaeal Sulfolactate Dehydrogenase: Prototype of a New Family of Nadh-Dependent Enzymes.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F41 H44 H116 F117 G118 I119 A120 T156 P158 D173 M174 A175 L301 I306 E307
Binding residue
(residue number reindexed from 1)		F41 H44 H116 F117 G118 I119 A120 T156 P158 D173 M174 A175 L301 I306 E307
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H44
Catalytic site (residue number reindexed from 1) H44
Enzyme Commision number 1.1.1.337: L-2-hydroxycarboxylate dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050545 sulfopyruvate decarboxylase activity
GO:0102443 L-2-hydroxycarboxylate dehydrogenase (NAD+) activity
Biological Process
GO:0019295 coenzyme M biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2x06, PDBe:2x06, PDBj:2x06
PDBsum2x06
PubMed15014443
UniProtQ58820|COMC_METJA L-sulfolactate dehydrogenase (Gene Name=comC)

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