Structure of PDB 6qa9 Chain A9 Binding Site BS01

Receptor Information
>6qa9 Chain A9 (length=290) 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
DVTKGIINAIKDPDARGKTFAFVGPNRYLLFDLVQYVFAVAHRPWTTRDK
VERIHTTDRTLPHLPGLEDLGVQATPLELKAIEVLRRHRT
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 chain6qa9 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

[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]
PDB6qa9 Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk.
Resolution4.1 Å
Binding residue
(original residue number in PDB)		T27 G28 F29 R50 V95 G96 R97 E98 I132 H134 K149 R177
Binding residue
(residue number reindexed from 1)		T27 G28 F29 R50 V95 G96 R97 E98 I132 H134 K149 R177
Annotation score4
External links