Structure of PDB 3k88 Chain B Binding Site BS03

Receptor Information
>3k88 Chain B (length=164) Species: 292 (Burkholderia cepacia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FETVASFDFRDALSKASTPVTVVATNGPFGLAGLTCSAVCSVCDRPPTVL
LCINRKSYAAGIIKSNGVLSVNWLAAGQAVISQTFAGVGSVPMEERFADK
GWQTIATGAPYRMDAAVSFDCTIANIVDVGSHSVIFAEVVARNHAEECTP
LIYHRRQYATTRSL
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 chain3k88 Chain B Residue 501 [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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PDB3k88 Characterization of chlorophenol 4-monooxygenase (TftD) and NADH:FAD oxidoreductase (TftC) of Burkholderia cepacia AC1100.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R23 L26 H145 Y166 R169
Binding residue
(residue number reindexed from 1)		R10 L13 H132 Y153 R156
Annotation score4
Enzymatic activity
Enzyme Commision number 1.5.1.37: FAD reductase (NADH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0010181 FMN binding
GO:0016646 oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor
GO:0042602 riboflavin reductase (NADPH) activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0006208 pyrimidine nucleobase catabolic process
GO:0009056 catabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3k88, PDBe:3k88, PDBj:3k88
PDBsum3k88
PubMed19915006
UniProtO87008|TFTC_BURCE NADH:FAD oxidoreductase (Gene Name=tftC)

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