Structure of PDB 2qjk Chain D Binding Site BS05

Receptor Information
>2qjk Chain D (length=428) Species: 1063 (Cereibacter sphaeroides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIPHDHYEPRTGIEKWLHSRLPIVALAYDTIMIPTPRNLNWMWIWGVVLA
FCLVLQIVTGIVLAMHYTPHVDLAFASVEHIMRNVNGGFMLRYLHANGAS
LFFIAVYLHIFRGLYYGSYKAPREVTWIVGMLIYLAMMATAFMGYVLPWG
QMSFWGATVITGLFGAIPGIGHSIQTWLLGGPAVDNATLNRFFSLHYLLP
FVIAALVAIHIWAFHSTGNNNPTGVEVRRTSKAEAQKDTVPFWPYFIIKD
VFALAVVLLVFFAIVGFMPNYLGHPDNYIEANPLRTPAHIVPEWYFLPFY
AILRAFTADVWVVQIANFISFGIIDAKFFGVLAMFGAILVMALVPWLDTS
PVRSGRYRPMFKIYFWLLAADFVILTWVGAQQTTFPYDWISLIASAYWFA
YFLVILPILGAIEKPVAPPATIEEDFNA
Ligand information
Ligand IDANJ
InChIInChI=1S/C28H40N2O9/c1-6-8-9-10-12-20-24(39-26(34)16(3)7-2)18(5)38-28(36)22(17(4)37-27(20)35)30-25(33)19-13-11-14-21(23(19)32)29-15-31/h11,13-18,20,22,24,32H,6-10,12H2,1-5H3,(H,29,31)(H,30,33)/t16-,17+,18-,20+,22-,24-/m0/s1
InChIKeyUPHOMQADKXDOFD-UKHQZXFMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCC[CH]1[CH](OC(=O)[CH](C)CC)[CH](C)OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O
ACDLabs 10.04O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C(OC(=O)C(C)CC)C(C(=O)OC2C)CCCCCC)C
OpenEye OEToolkits 1.5.0CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)C(C)CC
OpenEye OEToolkits 1.5.0CCCCCC[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@@H](C)CC
CACTVS 3.341CCCCCC[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O
FormulaC28 H40 N2 O9
Name(2R,3S,6S,7R,8R)-3-{[3-(FORMYLAMINO)-2-HYDROXYBENZOYL]AMINO}-8-HEXYL-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL (2S)-2-METHYLBUTANOATE
ChEMBL
DrugBank
ZINCZINC000058631621
PDB chain2qjk Chain D Residue 504 [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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PDB2qjk Inhibitor-complexed structures of the cytochrome bc1 from the photosynthetic bacterium Rhodobacter sphaeroides.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		A29 W45 V49 I213 F216 F244 D252
Binding residue
(residue number reindexed from 1)		A27 W43 V47 I211 F214 F242 D250
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H217 N221 K251 D252 E295
Catalytic site (residue number reindexed from 1) H215 N219 K249 D250 E293
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008121 ubiquinol-cytochrome-c reductase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0045275 respiratory chain complex III

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qjk, PDBe:2qjk, PDBj:2qjk
PDBsum2qjk
PubMed18039651
UniProtQ02761|CYB_CERSP Cytochrome b (Gene Name=petB)

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