Structure of PDB 1e3t Chain A Binding Site BS01

Receptor Information
>1e3t Chain A (length=175) Species: 1085 (Rhodospirillum rubrum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSVKAGSAEDAAFIMKNASKVIIVPGYGMAVAQAQHALREMADVLKKEGV
EVSYAIHPVAGRMPGHMNVLLAEANVPYDEVFELEEINSSFQTADVAFVI
GANDVTNPAAKTDPSSPIYGMPILDVEKAGTVLFIKRSMASGYAGVENEL
FFRNNTMMLFGDAKKMTEQIVQAMN
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 chain1e3t Chain A Residue 755 [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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PDB1e3t Solution Structure of the Nadp(H)-Binding Component (Diii) of Proton-Translocating Transhydrogenase from Rhodospirillum Rubrum
ResolutionN/A
Binding residue
(original residue number in PDB)		Y55 G56 V87 A88 G89 R90 M91 P92 G129 N131 D132 V133 K164 R165 A168 S169 G170 Y171
Binding residue
(residue number reindexed from 1)		Y27 G28 V59 A60 G61 R62 M63 P64 G101 N103 D104 V105 K136 R137 A140 S141 G142 Y143
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y55 R90 D132 Y171
Catalytic site (residue number reindexed from 1) Y27 R62 D104 Y143
Enzyme Commision number 7.1.1.1: proton-translocating NAD(P)(+) transhydrogenase.
External links
PDB RCSB:1e3t, PDBe:1e3t, PDBj:1e3t
PDBsum1e3t
PubMed11004437
UniProtQ2RSB4|PNTB_RHORT NAD(P) transhydrogenase subunit beta (Gene Name=pntB)

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