Structure of PDB 8q0m Chain P Binding Site BS01
Receptor Information
>8q0m Chain P (length=342) Species:
9913
(Bos taurus) [
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LHHAVIPHGKGGRSSVSGIVATVFGATGFLGRYVVNHLGRMGSQVIVPHR
CEPYDTMHLRPMGDLGQIIFMDWNGRDKDSIRRAVEHSSVVINLVGREWE
TQNFDFEDVFVKIPQAIAQVSKEAGVEKFIHISHLNADIKSSSKYLRSKA
VGEKEVRETFPEATIIKPAEIFGREDRFLNYFANIRWFGGVPLISLGKKT
VKQPVYIVDVTKGIINAIKDPDARGKTFAFVGPSRYLLFDLVQYVFAVAH
RPFLPYPLPHFAYRWIGRLFEISPFEPWTTRDKVERIHTTDKILPHLPGL
EDLGVEATPLELKAIEVLRRHRTYRWLSSEIEDVQPAKTIPT
Ligand information
Ligand ID
NDP
InChI
InChI=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
InChIKey
ACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
NC(=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 3.341
NC(=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 1.5.0
c1nc(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
Formula
C21 H30 N7 O17 P3
Name
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBL
CHEMBL407009
DrugBank
DB02338
ZINC
ZINC000008215411
PDB chain
8q0m Chain P Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
8q0m
Molecular mechanism of the ischemia-induced regulatory switch in mammalian complex I
Resolution
3.1 Å
Binding residue
(original residue number in PDB)
G25 T27 G28 F29 L30 R50 C51 L94 V95 G96 R97 F104 I132 H134 Y145 K149
Binding residue
(residue number reindexed from 1)
G25 T27 G28 F29 L30 R50 C51 L94 V95 G96 R97 F104 I132 H134 Y145 K149
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0044877
protein-containing complex binding
Biological Process
GO:0032981
mitochondrial respiratory chain complex I assembly
GO:1901006
ubiquinone-6 biosynthetic process
Cellular Component
GO:0005739
mitochondrion
GO:0005759
mitochondrial matrix
GO:0045271
respiratory chain complex I
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:8q0m
,
PDBe:8q0m
,
PDBj:8q0m
PDBsum
8q0m
PubMed
38870289
UniProt
P34943
|NDUA9_BOVIN NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 9, mitochondrial (Gene Name=NDUFA9)
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