Structure of PDB 5xti Chain A Binding Site BS01

Receptor Information
>5xti Chain A (length=431) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKKTSFGSLKDEDRIFTNLYGRHDWRLKGSLSRGDWYKTKEILLKGPDWI
LGEIKTSGLRGRGGAGFPTGLKWSFMNKPSDGRPKYLVVNADEGEPGTCK
DREILRHDPHKLLEGCLVGGRAMGARAAYIYIRGEFYNEASNLQVAIREA
YEAGLIGKNACGSGYDFDVFVVRGAGAYICGEETALIESIEGKQGKPRLK
PPFPADVGVFGCPTTVANVETVAVSPTICRRGGTWFAGFGRERNSGTKLF
NISGHVNHPCTVEEEMSVPLKELIEKHAGGVTGGWDNLLAVIPGGSSTPL
IPKSVCETVLMDFDALVQAQTGLGTAAVIVMDRSTDIVKAIARLIEFYKH
ESCGQCTPCREGVDWMNKVMARFVRGDARPAEIDSLWEISKQIEGHTICA
LGDGAAWPVQGLIRHFRPELEERMQRFAQQH
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 chain5xti Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xti Architecture of Human Mitochondrial Respiratory Megacomplex I2III2IV2.
Resolution17.4 Å
Binding residue
(original residue number in PDB)		P223 S378 C379 G380 Q381 C382 C385 T423 I424 C425 L427
Binding residue
(residue number reindexed from 1)		P197 S352 C353 G354 Q355 C356 C359 T397 I398 C399 L401
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.2: NADH:ubiquinone reductase (H(+)-translocating).
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051287 NAD binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006120 mitochondrial electron transport, NADH to ubiquinone
GO:0009060 aerobic respiration
GO:0042775 mitochondrial ATP synthesis coupled electron transport
GO:0042776 proton motive force-driven mitochondrial ATP synthesis
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005829 cytosol
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:5xti, PDBe:5xti, PDBj:5xti
PDBsum5xti
PubMed28844695
UniProtP49821|NDUV1_HUMAN NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial (Gene Name=NDUFV1)

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