Structure of PDB 6zkp Chain d Binding Site BS01

Receptor Information
>6zkp Chain d (length=297) 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
VERIHTTDRTLPHLPGLEDLGVQATPLELKAIEVLRRHRTVQPAKTV
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 chain6zkp Chain d 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]
PDB6zkp The coupling mechanism of mammalian respiratory complex I.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		G25 T27 G28 F29 L30 R50 C51 W73 L94 V95 G96 R97 F104 I132 H134 Y145 K149 P168 R177
Binding residue
(residue number reindexed from 1)		G25 T27 G28 F29 L30 R50 C51 W73 L94 V95 G96 R97 F104 I132 H134 Y145 K149 P168 R177
Annotation score4
External links