Structure of PDB 6qc6 Chain A9 Binding Site BS01

Receptor Information
>6qc6 Chain A9 (length=287) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHHAVIPHGKGGRSSVSGIVATVFGATGFLGRYLVNHLGRMGSQVIVPYR
CEPYDTMHLRPMGDLGQIIFMDWNGRDKDSIRRAVEHSNVVINLVGREWE
TKNFDFEDVFVKIPQAIAQVSKEAGVEKFIHISHLNADIKSSSKYLRNKA
VGEKEVRETFPEATIIKPADIFGREDRFLNYFANIRSLGKKTVKQPVYIV
DVTKGIINAIKDPDARGKTFAFVGPNRYLLFDLVQYVFAVAHRPRDKVER
IHTTDRTLPHLPGLEDLGVQATPLELKAIEVLRRHRT
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 chain6qc6 Chain A9 Residue 401 [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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PDB6qc6 Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk.
Resolution4.1 Å
Binding residue
(original residue number in PDB)		G25 T27 R50 W73 V95 G96 R97 F104 I132 H134 I171
Binding residue
(residue number reindexed from 1)		G25 T27 R50 W73 V95 G96 R97 F104 I132 H134 I171
Annotation score4
External links