Structure of PDB 1xlt Chain H Binding Site BS02

Receptor Information
>1xlt Chain H (length=357) 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
TDVRAATKEQVESLGGKFITEEFRKKQAEAVLKELVKTDIAITTALIPGK
PAPVLITEEMVTKMKPGSVIIDLAVEAGGNCPLSEPGKIVVKHGVKIVGH
TNVPSRVAADASPLFAKNLLNFLTPHVDKDTKTLVMKLEDETVSGTCVTR
DGAIVHP
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 chain1xlt Chain H Residue 400 [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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PDB1xlt Conformational Diversity in NAD(H) and Transhydrogenase Nicotinamide Nucleotide Binding Domains
Resolution3.1 Å
Binding residue
(original residue number in PDB)		R127 I128 G179 G181 V182 D202 V203 R204 A265
Binding residue
(residue number reindexed from 1)		R127 I128 G179 G181 V182 D202 V203 R204 A245
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R15 Q75 H99 G101 E123 R127 Q132 D135 S138 E296
Catalytic site (residue number reindexed from 1) R15 Q75 H99 G101 E123 R127 Q132 D135 S138 E276
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:1xlt, PDBe:1xlt, PDBj:1xlt
PDBsum1xlt
PubMed15670609
UniProtQ2RSB2|PNTAA_RHORT NAD(P) transhydrogenase subunit alpha part 1 (Gene Name=pntAA)

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