Structure of PDB 1pno Chain B Binding Site BS01

Receptor Information
>1pno Chain B (length=177) Species: 1085 (Rhodospirillum rubrum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEGRHMAGSAEDAAFIMKNASKVIIVPGYGMAVAQAQHALREMADVLKKE
GVEVSYAIHPVAGRMPGHMNVLLAEANVPYDEVFELEEINSSFQTADVAF
VIGANDVTNPAAKTDPSSPIYGMPILDVEKAGTVLFIKRSMASGYAGVEN
ELFFRNNTMMLFGDAKKMTEQIVQAMN
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 chain1pno Chain B 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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PDB1pno Conformational Change in the NADP(H) Binding Domain of Transhydrogenase Defines Four States
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G315 Y316 G317 V348 A349 G350 R351 M352 G390 A391 N392 D393 K425 R426 S427 G431 Y432 D451 A452
Binding residue
(residue number reindexed from 1)		G28 Y29 G30 V61 A62 G63 R64 M65 G103 A104 N105 D106 K138 R139 S140 G144 Y145 D164 A165
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y316 R351 D393 Y432
Catalytic site (residue number reindexed from 1) Y29 R64 D106 Y145
Enzyme Commision number 7.1.1.1: proton-translocating NAD(P)(+) transhydrogenase.
External links
PDB RCSB:1pno, PDBe:1pno, PDBj:1pno
PDBsum1pno
PubMed14567675
UniProtQ2RSB4|PNTB_RHORT NAD(P) transhydrogenase subunit beta (Gene Name=pntB)

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