Structure of PDB 2oo5 Chain B Binding Site BS01

Receptor Information
>2oo5 Chain B (length=380) Species: 1085 (Rhodospirillum rubrum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIAIPKERRPGEDRVAISPEVVKKLVGLGFEVIVEQGAGVGASITDDAL
TAAGATIASTAAQALSQADVVWKVQRPMTAEEGTDEVALIKEGAVLMCHL
GALTNRPVVEALTKRKITAYAMELMPRISRAQSMDILSSQSNLAGYRAVI
DGAYEFARAFPMMMTAAGTVPPARVLVFGVGVAGLQAIATAKRLGAVVMA
TDVRAATKEQVESLGGKFITVDDEAMKTAETAGGYAKEMGEEFRKKQAEA
VLKELVKTDIAITTALIPGKPAPVLITEEMVTKMKPGSVIIDLAVEAGGN
CPLSEPGKIVVKHGVKIVGHTNVPSRVAADASPLFAKNLLNFLTPHVDKD
TKTLVMKLEDETVSGTCVTRDGAIVHPALT
Ligand information
Ligand IDTXD
InChIInChI=1S/C21H31N7O14P2/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/h1-2,7-11,13-16,20-21,29-32H,3-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t9?,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyGFDCQHGWOHYWLP-BFAIWXBASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CC=CC(C5)C(=O)N)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5CC=CC(C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)[CH]1CN(CC=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
CACTVS 3.341NC(=O)[C@H]1CN(CC=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
FormulaC21 H31 N7 O14 P2
Name1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINC
PDB chain2oo5 Chain B Residue 600 [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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PDB2oo5 Structures of the dI(2)dIII(1) Complex of Proton-Translocating Transhydrogenase with Bound, Inactive Analogues of NADH and NADPH Reveal Active Site Geometries
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R127 I128 Q132 G181 V182 D202 V203 R204 G234 Y235 A236 Q247 A265 L266 P273 L275
Binding residue
(residue number reindexed from 1)		R127 I128 Q132 G181 V182 D202 V203 R204 G234 Y235 A236 Q247 A265 L266 P273 L275
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R15 Q75 H99 G101 E123 R127 Q132 D135 S138 Y235 E296
Catalytic site (residue number reindexed from 1) R15 Q75 H99 G101 E123 R127 Q132 D135 S138 Y235 E296
Enzyme Commision number 7.1.1.1: proton-translocating NAD(P)(+) transhydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003957 NAD(P)+ transhydrogenase (Si-specific) activity
GO:0005515 protein binding
GO:0008750 proton-translocating NAD(P)+ transhydrogenase activity
GO:0016491 oxidoreductase activity
GO:0046983 protein dimerization activity
GO:0050661 NADP binding
GO:0051287 NAD binding
GO:0070403 NAD+ binding
GO:0070404 NADH binding
Biological Process
GO:0006740 NADPH regeneration
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2oo5, PDBe:2oo5, PDBj:2oo5
PDBsum2oo5
PubMed17323922
UniProtQ2RSB2|PNTAA_RHORT NAD(P) transhydrogenase subunit alpha part 1 (Gene Name=pntAA)

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