Structure of PDB 1hzz Chain A Binding Site BS01

Receptor Information
>1hzz 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 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 chain1hzz Chain A 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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PDB1hzz The crystal structure of an asymmetric complex of the two nucleotide binding components of proton-translocating transhydrogenase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R127 Q132 D135 G181 D202 V203 R204 G234 Q247 A265 L266
Binding residue
(residue number reindexed from 1)		R127 Q132 D135 G181 D202 V203 R204 G225 Q238 A256 L257
Annotation score4
Binding affinityMOAD: Kd=30uM
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 Y226 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:1hzz, PDBe:1hzz, PDBj:1hzz
PDBsum1hzz
PubMed11250201
UniProtQ2RSB2|PNTAA_RHORT NAD(P) transhydrogenase subunit alpha part 1 (Gene Name=pntAA)

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