Structure of PDB 1xlt Chain C Binding Site BS01

Receptor Information
>1xlt 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]
RHMAGSAEDAAFIMKNASKVIIVPGYGMAVAQAQHALREMADVLKKEGVE
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 chain1xlt Chain C 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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PDB1xlt Conformational Diversity in NAD(H) and Transhydrogenase Nicotinamide Nucleotide Binding Domains
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y316 G317 V348 A349 G350 R351 M352 G390 A391 N392 D393 V394 K425 R426 S427 S430 G431 Y432 D451 A452
Binding residue
(residue number reindexed from 1)		Y26 G27 V58 A59 G60 R61 M62 G100 A101 N102 D103 V104 K135 R136 S137 S140 G141 Y142 D161 A162
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y316 R351 D393 Y432
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:1xlt, PDBe:1xlt, PDBj:1xlt
PDBsum1xlt
PubMed15670609
UniProtQ2RSB4|PNTB_RHORT NAD(P) transhydrogenase subunit beta (Gene Name=pntB)

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