Structure of PDB 8esz Chain A9 Binding Site BS01

Receptor Information
>8esz Chain A9 (length=377) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRPLKTTNPAAMKRGTGGRSSFNGIVATVFGATGFVGRYVCNKLGKSGTQ
MILPYRGDDSDVIRLKVTGDLGQVLFHFYNLEDPASIRDAVKHSNVVINL
VGRDFETKNFKFKDVHVNGAERIARIAREAGVERLIHLSSLNVEANPKDL
YVKGGSEWLKSKYEGELRVRDAFPNATIIRPADIYGSEDRFLRYYAHIWR
RQFRSMPLWHKGEKTVKQPVYVSDVAQAIINAAKDPDSAGRIYQAVGPKR
YQLSELVDWFHRLMRKDQKRWGYMRYDMRWDPTFLLKAKLNSFICPGTPI
GGLHPARIEREAVTDKVLTGVPTLEDLGVTLTTMEQQVPWELRPYRAALY
YDAELGEFETPSPPKCIEARDELRLFA
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 chain8esz Chain A9 Residue 502 [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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PDB8esz Resting mitochondrial complex I from Drosophila melanogaster adopts a helix-locked state.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		G70 T72 G73 F74 V75 R95 Y118 L120 L139 V140 G141 R142 F149 V154 K201 A221 I223 R229 R349
Binding residue
(residue number reindexed from 1)		G31 T33 G34 F35 V36 R56 Y79 L81 L100 V101 G102 R103 F110 V115 K162 A182 I184 R190 R310
Annotation score4
Enzymatic activity
Enzyme Commision number 1.6.99.3: Deleted entry.
Gene Ontology
Molecular Function
GO:0044877 protein-containing complex binding
Biological Process
GO:0006120 mitochondrial electron transport, NADH to ubiquinone
GO:0032981 mitochondrial respiratory chain complex I assembly
GO:1901006 ubiquinone-6 biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
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:8esz, PDBe:8esz, PDBj:8esz
PDBsum8esz
PubMed36952377
UniProtQ9VPE2

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