Structure of PDB 5xti Chain Bp Binding Site BS01

Receptor Information
>5xti Chain Bp (length=172) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYLTHQQKVLRLYKRALRHLESWCVQRDKYRYFACLMRARFEEHKNEKDM
AKATQLLKEAEEEFWYRQHPQPYIFPDSPGGTSYERYDCYKVPEWCLDDW
HPSEKAMYPDYFAKREQWKKLRRESWEREVKQLQEETPPGGPLTEALPPA
RKEGDLPPLWWYIVTRPRERPM
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 chain5xti Chain Bp Residue 201 [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)		Q13 L27 M44 F48 H51 E54 A60 R74
Binding residue
(residue number reindexed from 1)		Q6 L20 M37 F41 H44 E47 A53 R67
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008137 NADH dehydrogenase (ubiquinone) activity
Biological Process
GO:0006120 mitochondrial electron transport, NADH to ubiquinone
GO:0007605 sensory perception of sound
GO:0009060 aerobic respiration
GO:0032981 mitochondrial respiratory chain complex I assembly
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: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
UniProtQ9Y6M9|NDUB9_HUMAN NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 9 (Gene Name=NDUFB9)

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