Structure of PDB 1u28 Chain C Binding Site BS01

Receptor Information
>1u28 Chain C (length=174) Species: 1085 (Rhodospirillum rubrum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVKAGSAEDAAFIMKNASKVIIVPGYGMAVAQAQHALREMADVLKKEGVE
VSYAIHPVAGRMPGHMNVLLAEANVPYDEVFELEEINSSFQTADVAFVIG
ANDVTNPAAKTDPSSPIYGMPILDVEKAGTVLFIKRSMASGYAGVENELF
FRNNTMMLFGDAKKMTEQIVQAMN
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain1u28 Chain C 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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PDB1u28 Active-site conformational changes associated with hydride transfer in proton-translocating transhydrogenase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G54 Y55 G56 V87 A88 G89 R90 M91 P92 G129 A130 N131 D132 K164 R165 S166 G170 Y171 D190 A191
Binding residue
(residue number reindexed from 1)		G25 Y26 G27 V58 A59 G60 R61 M62 P63 G100 A101 N102 D103 K135 R136 S137 G141 Y142 D161 A162
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y55 R90 D132 Y171
Catalytic site (residue number reindexed from 1) Y26 R61 D103 Y142
Enzyme Commision number 7.1.1.1: proton-translocating NAD(P)(+) transhydrogenase.
External links
PDB RCSB:1u28, PDBe:1u28, PDBj:1u28
PDBsum1u28
PubMed15323555
UniProtQ2RSB4|PNTB_RHORT NAD(P) transhydrogenase subunit beta (Gene Name=pntB)

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