Structure of PDB 1x14 Chain B Binding Site BS01

Receptor Information
>1x14 Chain B (length=364) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHGRIGIPRERLTNETRVAATPKTVEQLLKLGFTVAVESGAGQLASFDD
KAFVQAGAEIVEGNSVWQSEIILKVNAPLDDEIALLNPGTTLVSFIWPAQ
NPELMQKLAERNVTVMAMDSVPRISRAQSLDALSSMANIAGYRAIVEAAH
EFGRFFTGQITAAGKVPPAKVMVIGAGVAGLAAIGAANSLGAIVRAFDTR
PEVKEQVQSMGAEFLELDMSDAFIKAEMELFAAQAKEVDIIVTTALIPGK
PAPKLITREMVDSMKAGSVIVDLAAQNGGNCEYTVPGEIFTTENGVKVIG
YTDLPGRLPTQSSQLYGTNLVNLLKLLCKEKDGNITVDFDDVVIRGVTVI
RAGEITWPAPPIQV
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 chain1x14 Chain B Residue 1395 [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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PDB1x14 X-ray Structure of Domain I of the Proton-pumping Membrane Protein Transhydrogenase from Escherichia coli
Resolution1.94 Å
Binding residue
(original residue number in PDB)		R1120 Q1125 G1174 V1175 D1195 R1197 E1238 A1256 L1257 L1266
Binding residue
(residue number reindexed from 1)		R123 Q128 G177 V178 D198 R200 E227 A245 L246 L255
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R1015 N1073 F1092 W1094 D1116 R1120 Q1125 D1128 S1131 Q1287
Catalytic site (residue number reindexed from 1) R18 N76 F95 W97 D119 R123 Q128 D131 S134 Q276
Enzyme Commision number 7.1.1.1: proton-translocating NAD(P)(+) transhydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Biological Process
GO:1902600 proton transmembrane transport

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Molecular Function
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Biological Process
External links
PDB RCSB:1x14, PDBe:1x14, PDBj:1x14
PDBsum1x14
PubMed16083909
UniProtP07001|PNTA_ECOLI NAD(P) transhydrogenase subunit alpha (Gene Name=pntA)

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