Structure of PDB 7aqr Chain W Binding Site BS01

Receptor Information
>7aqr Chain W (length=112) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IGVPPNSANLTEARRRVFDFFRAACRSIPTIMDIYNLQDVVAPSQLRYAI
SAQIRNNAHITDPKVIDLLIFKGMEELTDIVDHAKQRHHIIGQYVVGGKT
DFLKNFYTSNYF
Ligand information
Ligand ID8Q1
InChIInChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/t21-/m0/s1
InChIKeyMVHUOSAYFQKAMT-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01O=C(CCCCCCCCCCC)SCCNC(CCNC(C(C(COP(=O)(O)O)(C)C)O)=O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
FormulaC23 H45 N2 O8 P S
NameS-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate;
S-dodecanoyl-4'-phosphopantetheine
ChEMBL
DrugBank
ZINCZINC000535385355
PDB chain7aqr Chain W Residue 200 [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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PDB7aqr A ferredoxin bridge connects the two arms of plant mitochondrial complex I.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		R23 F29 Q62 N66 A67 I75 L78 L86 Y103
Binding residue
(residue number reindexed from 1)		R14 F20 Q53 N57 A58 I66 L69 L77 Y94
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005829 cytosol
GO:0045271 respiratory chain complex I

View graph for
Cellular Component
External links
PDB RCSB:7aqr, PDBe:7aqr, PDBj:7aqr
PDBsum7aqr
PubMed33768254
UniProtQ9LHI0|NDUA6_ARATH NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 6 (Gene Name=At3g12260)

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