Structure of PDB 2jst Chain B Binding Site BS01

Receptor Information
>2jst Chain B (length=62) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKLREEAAKLFEEWKKLAEEAAKLLEGGGGGGGGELMKLCEEAAKKAEE
LFKLAEERLKKL
Ligand information
Ligand IDHLT
InChIInChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1
InChIKeyBCQZXOMGPXTTIC-SFOWXEAESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[C@@H](C(F)(F)F)(Cl)Br
OpenEye OEToolkits 1.5.0C(C(F)(F)F)(Cl)Br
ACDLabs 10.04BrC(Cl)C(F)(F)F
CACTVS 3.341FC(F)(F)[C@H](Cl)Br
CACTVS 3.341FC(F)(F)[CH](Cl)Br
FormulaC2 H Br Cl F3
Name2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE
ChEMBL
DrugBank
ZINCZINC000008220828
PDB chain2jst Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jst Four-alpha-helix bundle with designed anesthetic binding pockets. Part II: halothane effects on structure and dynamics
ResolutionN/A
Binding residue
(original residue number in PDB)		W15 L18
Binding residue
(residue number reindexed from 1)		W15 L18
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.59,Kd=2.6mM
External links