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Receptor Information

>2bru 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 ID

NAD

InChI

InChI=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

InChIKey

BAWFJGJZGIEFAR-NNYOXOHSSA-N

SMILES

Software	SMILES
CACTVS 3.341	NC(=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 1.5.0	c1cc(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 3.341	NC(=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 1.5.0	c1cc(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

Formula

C21 H27 N7 O14 P2

Name

NICOTINAMIDE-ADENINE-DINUCLEOTIDE

PDB chain

2bru Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2bru Structure Determination of a Transient Complex by NMR Using Paramagnetic Distance Restraints - the Complex of the Soluble Domains of Escherichia Coli Transhydrogenase
Resolution	N/A
Binding residue (original residue number in PDB)	R1120 S1122 Q1125 G1172 G1174 V1175 F1194 D1195 R1197 E1238 A1256 L1257
Binding residue (residue number reindexed from 1)	R123 S125 Q128 G175 G177 V178 F197 D198 R200 E227 A245 L246
Annotation score	4

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.

	Molecular Function
GO:0016491	oxidoreductase activity

	Biological Process
GO:1902600	proton transmembrane transport

PDB	RCSB:2bru, PDBe:2bru, PDBj:2bru
PDBsum	2bru
PubMed
UniProt	P07001\|PNTA_ECOLI NAD(P) transhydrogenase subunit alpha (Gene Name=pntA)

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Structure of PDB 2bru Chain B Binding Site BS01