Structure of PDB 8esw Chain S1 Binding Site BS02

Receptor Information
>8esw Chain S1 (length=680) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEKIEVFVDDIPVQVVPGTTVLQAAAQIGVEIPRFCYHERLAVAGNCRMC
LVEVEKSPKPVAACAMPVMKGWRIKTNSDLTRKAREGVMEFLLMNHPLDC
PICDQGGECDLQDQAMAFGSDRSRFTDINYTGKRAVEDKDIGPLVKTIMT
RCIHCTRCVRFASEIAGVDDLGTTGRGNDMQIGTYVEKLFLTELSGNVID
LCPVGALTNKPYSFVARPWEIRKVSSIDVLDAVGSNIVVSTRTNEVLRIL
PRENEDVNEEWLADKSRFACDGLKRQRLVAPMVRMPNGELQAVEWEGALI
AVAKAIKAAGGQIAGISGQLADLEAQVALKDLLNRLGSEVVATEQGFIAG
GTDNRANYLLNSTIAGLEEADAVLLVGTNPRYEAPLVNTRLRKAYVHNEL
QIASIGPKIDLSYDHENLGADAALVKDVCSGAHAFSKVLEGAKKPAIIIG
ADLLERADGAAIHATVAEYCKKLKKPNWNPFNVLQTNAAQVGALDVGYKA
GAQTAVKAQPKVLFLLNADAGKVTREQLPKDCFVVYIGSHGDNGASIADA
VLPGAAYTEKQGIYVNTEGRPQQTLPGVSPPGMAREDWKILRALSEVVGK
PLPYDNLDELRNRLEDVAPHLTRLGQLEPAGDAGIDIKLKELRDYFMTDA
ISRASPTMAKCISAVNKQQRENEAKQSVAI
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain8esw Chain S1 Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8esw Resting mitochondrial complex I from Drosophila melanogaster adopts a helix-locked state.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		C190 I191 H192 C193 T194 R195 C196 I220 C240 P241
Binding residue
(residue number reindexed from 1)		C152 I153 H154 C155 T156 R157 C158 I182 C202 P203
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.2: NADH:ubiquinone reductase (H(+)-translocating).
Gene Ontology
Molecular Function
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0016491 oxidoreductase activity
GO:0016651 oxidoreductase activity, acting on NAD(P)H
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051537 2 iron, 2 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006120 mitochondrial electron transport, NADH to ubiquinone
GO:0032981 mitochondrial respiratory chain complex I assembly
GO:0042773 ATP synthesis coupled electron transport
GO:0045333 cellular respiration
GO:0072593 reactive oxygen species metabolic process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0016020 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:8esw, PDBe:8esw, PDBj:8esw
PDBsum8esw
PubMed36952377
UniProtQ94511|NDUS1_DROME NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial (Gene Name=ND-75)

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