Structure of PDB 4z9r Chain A Binding Site BS01

Receptor Information
>4z9r Chain A (length=495) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPWPWQVDEISFDIESLGKKLKDLNQACYLINLGIAQHPVSAFAPALGTQ
SLGDSNFRRVHGVKYAYYAGAMANGIASEELVIALGQAGILCSFGAAGLI
PSRVEAAIKRIQAALPNGPYAFNLIHSPSEQALERGSVELFLKHQVRTVE
ASAFLGLTPQIVYYRAAGLSRDSGEIVIGNKVIAKISRTEVATKFMEPAP
VKILQQLVNEGLISEDQMLMAQSVPMADDITAEADSGGHTDNRPLVTLLP
TILALKDTIQAKYQYKTPIRVGAGGGIGTPDAALATFNMGAAYIVTGSIN
QACVEAGASEHTRKLLATTEMADVTMAPAADMFEMGVKLQVVKRGTLFPM
RANKLYEIYTRYDSIEIPAEERQKLEEQVFRASLDEIWAGTVAHFKQLDN
PKRKMALIFRWYLGLSSRWSNTGEVGREMDYQIWAGPALGAFNAWAKGSY
LDDRERNAVDLAKHLMQGAAYQARINLLLSQGVSIPVSLQRWKPL
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 chain4z9r Chain A Residue 601 [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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PDB4z9r Crystal structure of PfaD from Shewanella oneidensis in complex with NAD+ determined by in-situ diffraction.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A110 N111 G276 H277 D369 H433 F434 R458 W459 L463 W482
Binding residue
(residue number reindexed from 1)		A73 N74 G238 H239 D331 H394 F395 R410 W411 L415 W434
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003674 molecular_function
GO:0018580 nitronate monooxygenase activity
GO:0046872 metal ion binding
Biological Process
GO:0008150 biological_process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4z9r, PDBe:4z9r, PDBj:4z9r
PDBsum4z9r
PubMed
UniProtQ8EGK4

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