Structure of PDB 2d37 Chain A Binding Site BS02

Receptor Information
>2d37 Chain A (length=155) Species: 273063 (Sulfurisphaera tokodaii str. 7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAEVIKSIMRKFPLGVAIVTTNWKGELVGMTVNTFNSLSLNPPLVSFFAD
RMKGNDIPYKESKYFVVNFTDNEELFNIFALKPVKERFREIKYKEGIGGC
PILYDSYAYIEAKLYDTIDVGDHSIIVGEVIDGYQIRDNFTPLVYMNRKY
YKLSS
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 chain2d37 Chain A Residue 300 [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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PDB2d37 Crystal structures of the short-chain flavin reductase HpaC from Sulfolobus tokodaii strain 7 in its three states: NAD(P)(+)(-)free, NAD(+)(-)bound, and NADP(+)(-)bound
Resolution1.7 Å
Binding residue
(original residue number in PDB)		K6 M9 R10 N33 K53 H123 Y145 R148
Binding residue
(residue number reindexed from 1)		K6 M9 R10 N33 K53 H123 Y145 R148
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R51 S62 F65 V66 T70
Catalytic site (residue number reindexed from 1) R51 S62 F65 V66 T70
Enzyme Commision number 1.14.13.7: phenol 2-monooxygenase (NADPH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0018662 phenol 2-monooxygenase activity
GO:0042602 riboflavin reductase (NADPH) activity

View graph for
Molecular Function
External links
PDB RCSB:2d37, PDBe:2d37, PDBj:2d37
PDBsum2d37
PubMed16618099
UniProtQ974C9

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