Structure of PDB 2cfc Chain D Binding Site BS01

Receptor Information
>2cfc Chain D (length=250) Species: 78245 (Xanthobacter autotrophicus Py2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSRVAIVTGASSGNGLAIATRFLARGDRVAALDLSAETLEETARTHWHAY
ADKVLRVRADVADEGDVNAAIAATMEQFGAIDVLVNNAGITGNSEAGVLH
TTPVEQFDKVMAVNVRGIFLGCRAVLPHMLLQGAGVIVNIASVASLVAFP
GRSAYTTSKGAVLQLTKSVAVDYAGSGIRCNAVCPGMIETPMTQWRLDQP
ELRDQVLARIPQKEIGTAAQVADAVMFLAGEDATYVNGAALVMDGAYTAI
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 chain2cfc Chain D Residue 1251 [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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PDB2cfc Structural Basis for Stereoselectivity in the (R)-and (S)-Hydroxypropylthioethanesulfonate Dehydrogenases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G9 S12 G13 N14 D33 L34 A59 D60 V61 N87 A88 G89 V113 I140 A141 Y155 K159 P185 G186 I188 T190 P191 M192 T193
Binding residue
(residue number reindexed from 1)		G9 S12 G13 N14 D33 L34 A59 D60 V61 N87 A88 G89 V113 I140 A141 Y155 K159 P185 G186 I188 T190 P191 M192 T193
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G13 S142 Y155 K159
Catalytic site (residue number reindexed from 1) G13 S142 Y155 K159
Enzyme Commision number 1.1.1.268: 2-(R)-hydroxypropyl-CoM dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050574 2-(R)-hydroxypropyl-CoM dehydrogenase activity
Biological Process
GO:0042208 propylene catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2cfc, PDBe:2cfc, PDBj:2cfc
PDBsum2cfc
PubMed16846226
UniProtQ56840|HCDR1_XANP2 2-(R)-hydroxypropyl-CoM dehydrogenase (Gene Name=xecD1)

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