Structure of PDB 4j16 Chain A Binding Site BS01

Receptor Information
>4j16 Chain A (length=372) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVTVAVPKERAPGERRVALVPEVVARLVKGGARVRVERGAGEGAYHPDEA
YQEAGAEVVERGELLKGAHLLFTVQPPPEDLIQALEPGAIVVGFVQPHKN
LELVRALQAKKATVIAMELIPRITRAQSMDALSSQATVAGYLAAIHAARL
SPRFFPMLTTAAGTIRPAKVMVMGVGVAGLMAIATAKRLGAQVFAYDVRK
AALEQALSLGAKPIELPISAEGEGGYARELTEEEKRIQHEALRDHVAGMD
VLITTAQVPGRRAPILLTEDMVERLKPGTVVVDLAAESGGNCVLTKPGEV
VEVRGVRVYGPLNLPSELSVHASEMYAKNLYNLSSLLIEKGAFAPKWEDE
IVRAALLMKEGEVLHGPTKALL
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 chain4j16 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4j16 Crystal structure analysis of Thermus thermophilus transhydrogenase soluble domains
Resolution2.41 Å
Binding residue
(original residue number in PDB)		R122 V175 G176 D197 R199 Q257
Binding residue
(residue number reindexed from 1)		R122 V175 G176 D197 R199 Q257
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R16 Q75 F94 Q96 E118 R122 Q127 D130 S133 E287
Catalytic site (residue number reindexed from 1) R16 Q75 F94 Q96 E118 R122 Q127 D130 S133 E287
Enzyme Commision number 7.1.1.1: proton-translocating NAD(P)(+) transhydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
Biological Process
GO:0006740 NADPH regeneration
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:4j16, PDBe:4j16, PDBj:4j16
PDBsum4j16
PubMed
UniProtQ72GR8

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