Structure of PDB 1pnq Chain B Binding Site BS01

Receptor Information
>1pnq 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 IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain1pnq 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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PDB1pnq Conformational Change in the NADP(H) Binding Domain of Transhydrogenase Defines Four States
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y316 G317 V348 A349 G350 R351 M352 G390 A391 N392 D393 V394 K425 R426 S427 A429 G431 Y432 D451 A452
Binding residue
(residue number reindexed from 1)		Y29 G30 V61 A62 G63 R64 M65 G103 A104 N105 D106 V107 K138 R139 S140 A142 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:1pnq, PDBe:1pnq, PDBj:1pnq
PDBsum1pnq
PubMed14567675
UniProtQ2RSB4|PNTB_RHORT NAD(P) transhydrogenase subunit beta (Gene Name=pntB)

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