Structure of PDB 1ntk Chain C Binding Site BS03

Receptor Information
>1ntk Chain C (length=378) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNIRKSHPLMKIVNNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFL
AMHYTSDTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRG
LYYGSYTFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLS
AIPYIGTNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLH
ETGSNNPTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLG
DPDNYTPANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILIL
ALIPLLHTSKQRSMMFRPLSQCLFWALVADLLTLTWIGGQPVEHPYITIG
QLASVLYFLLILVLMPTAGTIENKLLKW
Ligand information
Ligand IDAY1
InChIInChI=1S/C27H38N2O9/c1-6-7-8-9-11-19-23(38-25(33)15(2)3)17(5)37-27(35)21(16(4)36-26(19)34)29-24(32)18-12-10-13-20(22(18)31)28-14-30/h10,12-17,19,21,23,31H,6-9,11H2,1-5H3,(H,28,30)(H,29,32)/t16-,17+,19-,21+,23+/m1/s1
InChIKeyKHLDVDGEVBRYTL-JABWOZRQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)C(C)C
CACTVS 3.385CCCCCC[CH]1[CH](OC(=O)C(C)C)[CH](C)OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O
ACDLabs 12.01C(Nc1c(c(ccc1)C(=O)NC2C(OC(C(C(C(=O)OC2C)CCCCCC)OC(=O)C(C)C)C)=O)O)=O
OpenEye OEToolkits 1.7.6CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)C(C)C
CACTVS 3.385CCCCCC[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O
FormulaC27 H38 N2 O9
Name[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 2-methylpropanoate
ChEMBLCHEMBL4287406
DrugBank
ZINCZINC000140308335
PDB chain1ntk Chain C Residue 383 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ntk Structural basis for the quinone reduction in the bc(1) complex: a comparative analysis of crystal structures of mitochondrial cytochrome bc(1) with bound substrate and inhibitors at the Q(i) site
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I27 S35 M190 L197 F220 Y224 D228
Binding residue
(residue number reindexed from 1)		I26 S34 M189 L196 F219 Y223 D227
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.49,Kd=32pM
Enzymatic activity
Catalytic site (original residue number in PDB) H201 S205 K227 D228 E271
Catalytic site (residue number reindexed from 1) H200 S204 K226 D227 E270
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008121 ubiquinol-cytochrome-c reductase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0048039 ubiquinone binding
Biological Process
GO:0006122 mitochondrial electron transport, ubiquinol to cytochrome c
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0016020 membrane
GO:0031966 mitochondrial membrane
GO:0045275 respiratory chain complex III

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1ntk, PDBe:1ntk, PDBj:1ntk
PDBsum1ntk
PubMed12885240
UniProtP00157|CYB_BOVIN Cytochrome b (Gene Name=MT-CYB)

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