Structure of PDB 6ynv Chain e Binding Site BS01

Receptor Information
>6ynv Chain e (length=417) Species: 5911 (Tetrahymena thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRKKTSGDLDNYDVLFVGANLGGICSNHFDKDTHGKYKCFVSFDQPINQI
YSVRIPYEQQRVRKSEYIHFSKKSINQFTPSEMLAVKEILPEQNAVVLSS
GRRIGYNQLVLATGLKHDFSQIKGFYEALEHPEHPVYANRDPETWRSAQH
KYSKYISNFKSGDGYFCIPEYPYAGEVECFNFFVSDEVWKWAQHHGALSP
KHTFTIVNANEKFVHYCDSADAFIKERLEKRGIRVEYNTKLLEVHQDGQK
ATFINTKTGEKSVRDYNNLYSIVPSKRQEFLDKAGLTNGNGLLNVDHQTL
QHKKYKNIFGLGDAADLPTTKTFWAGWYQIAVVRNNVKRNLQGQTLNAHY
DGFSKVPLFTGHQTLTYVAHSYGGVGNWQHLKHNNGGILAWMRYRSWAKG
MAKKFQDFYNGARLGPP
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain6ynv Chain e Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ynv Type III ATP synthase is a symmetry-deviated dimer that induces membrane curvature through tetramerization.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G44 N46 L47 S68 F69 D70 Q71 Y77 A111 A138 T139 G140 H143 N165 A200 G201 E204 Q304 F306 G338 D339 T348
Binding residue
(residue number reindexed from 1)		G18 N20 L21 S42 F43 D44 Q45 Y51 A85 A112 T113 G114 H117 N139 A174 G175 E178 Q278 F280 G312 D313 T322
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0070224 sulfide:quinone oxidoreductase activity
GO:0071949 FAD binding
Biological Process
GO:0070221 sulfide oxidation, using sulfide:quinone oxidoreductase
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ynv, PDBe:6ynv, PDBj:6ynv
PDBsum6ynv
PubMed33093501
UniProtI7LVQ8

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