Structure of PDB 1ptj Chain A Binding Site BS01

Receptor Information
>1ptj Chain A (length=362) 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
TDVRAATKEQVESLGGKFITVDAGGYAKEMGEEFRKKQAEAVLKELVKTD
IAITTALIPGKPAPVLITEEMVTKMKPGSVIIDLAVEAGGNCPLSEPGKI
VVKHGVKIVGHTNVPSRVAADASPLFAKNLLNFLTPHVDKDTKTLVMKLE
DETVSGTCVTRD
Ligand information
Ligand IDSND
InChIInChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyUQYPZLRUJKCREN-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=S)N
OpenEye OEToolkits 1.7.5c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=S)N
CACTVS 3.385NC(=S)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
CACTVS 3.385NC(=S)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
FormulaC21 H27 N7 O13 P2 S
NameTHIONICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
DrugBankDB03893
ZINC
PDB chain1ptj Chain A Residue 500 [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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PDB1ptj Interactions between transhydrogenase and thio-nicotinamide analogues of NAD(H) and NADP(H) underline the importance of nucleotide conformational changes in coupling to proton translocation
Resolution2.61 Å
Binding residue
(original residue number in PDB)		R127 I128 S129 D135 S138 G181 D202 V203 R204 G234 Q247 A265 L266
Binding residue
(residue number reindexed from 1)		R127 I128 S129 D135 S138 G181 D202 V203 R204 G225 Q238 A256 L257
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 E287
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:1ptj, PDBe:1ptj, PDBj:1ptj
PDBsum1ptj
PubMed12791694
UniProtQ2RSB2|PNTAA_RHORT NAD(P) transhydrogenase subunit alpha part 1 (Gene Name=pntAA)

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