Structure of PDB 4emi Chain A Binding Site BS02

Receptor Information
>4emi Chain A (length=402) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATHVAIIGNGVGGFTTAQALRAEGFEGRISLIGDEPHLPYDRPSLSKAVL
DGSLERPPILAEADWYGEARIDMLTGPEVTALDVQTRTISLDDGTTLSAD
AIVIATGSRARTMALPGSQLPGVVTLRTYGDVQVLRDSWTSATRLLIVGG
GLIGCEVATTARKLGLSVTILEAGDELLVRVLGRRIGAWLRGLLTELGVQ
VELGTGVVGFSGEGQLEQVMASDGRSFVADSALICVGAEPADQLARQAGL
ACDRGVIVDHCGATLAKGVFAVGDVASWPLRAGGRRSLETYMNAQRQAAA
VAAAILGKNVSAPQLPVSWTEIAGHRMQMAGDIEGPGDFVSRGMPGSGAA
LLFRLQERRIQAVVAVDAPRDFALATRLVEARAAIEPARLADLSNSMRDF
VR
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 chain4emi Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4emi Suppression of Electron Transfer to Dioxygen by Charge Transfer and Electron Transfer Complexes in the FAD-dependent Reductase Component of Toluene Dioxygenase.
Resolution1.806 Å
Binding residue
(original residue number in PDB)		R112 G150 L153 I154 E157 E173 A174 R181 V237 G238 A239 E290 W320 T321
Binding residue
(residue number reindexed from 1)		R111 G149 L152 I153 E156 E172 A173 R180 V236 G237 A238 E289 W319 T320
Annotation score4
Binding affinityMOAD: Kd=41uM
Enzymatic activity
Enzyme Commision number 1.18.1.3: ferredoxin--NAD(+) reductase.
Gene Ontology
Molecular Function
GO:0008860 ferredoxin-NAD+ reductase activity
GO:0016491 oxidoreductase activity
GO:0016651 oxidoreductase activity, acting on NAD(P)H
Biological Process
GO:0009056 catabolic process
GO:0042203 toluene catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4emi, PDBe:4emi, PDBj:4emi
PDBsum4emi
PubMed22992736
UniProtA5W4E9|TODA_PSEP1 Toluene 1,2-dioxygenase system ferredoxin--NAD(+) reductase component (Gene Name=todA)

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