Structure of PDB 2frd Chain C Binding Site BS01

Receptor Information
>2frd 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 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 chain2frd Chain C Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2frd The Role of Invariant Amino Acid Residues at the Hydride Transfer Site of Proton-translocating Transhydrogenase.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y55 G56 V87 G89 R90 M91 P92 A130 N131 D132 V133 I163 K164 R165 S166 S169 Y171 A191
Binding residue
(residue number reindexed from 1)		Y26 G27 V58 G60 R61 M62 P63 A101 N102 D103 V104 I134 K135 R136 S137 S140 Y142 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:2frd, PDBe:2frd, PDBj:2frd
PDBsum2frd
PubMed16533815
UniProtP0C188|PNTB_RHORU NAD(P) transhydrogenase subunit beta (Gene Name=pntB)

[Back to BioLiP]