Structure of PDB 8qjf Chain I Binding Site BS01

Receptor Information

>8qjf Chain I (length=196) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MNWTGLYTLLSGVNRHSTAIGRVWLSVIFIFRIMVLVVAAESVWGDEKSS
FICNTLQPGCNSVCYDQFFPISHVRLWSLQLILVSTPALLVAMHVAHQQH
IEKKMISGTLWWTYVISVVFRLLFEAVFMYVFYLLYPGYAMVRLVKCDVY
PCPNTVDCFVSRPTEKTVFTVFMLAASGICIILNVAEVVYLIIRAC

Ligand information

Ligand ID

CLR

InChI

InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

HVYWMOMLDIMFJA-DPAQBDIFSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04	OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0	CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341	CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C

Formula

C27 H46 O

Name

CHOLESTEROL

PDB chain

8qjf Chain J Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8qjf Two distinct mechanisms of connexin channel inhibition by mefloquine and 2-aminoethoxydiphenyl borate
Resolution	2.86 Å
Binding residue (original residue number in PDB)	M1 W3 L6
Binding residue (residue number reindexed from 1)	M1 W3 L6
Annotation score	4

External links

PDB	RCSB:8qjf, PDBe:8qjf, PDBj:8qjf
PDBsum	8qjf
PubMed
UniProt	P08034\|CXB1_HUMAN Gap junction beta-1 protein (Gene Name=GJB1)

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