Structure of PDB 4ryi Chain B Binding Site BS01

Receptor Information
>4ryi Chain B (length=151) Species: 226900 (Bacillus cereus ATCC 14579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKSSIIVFFLTYGLFYVSSVLFPIDRTWYDALEKPSWTPPGMTIGMIWA
VLFGLIALSVAIIYNNYGFKPKTFWFLFLLNYIFNQAFSYFQFSQKNLFL
ATVDCLLVAITTLLLIMFSSNLSKVSAWLLIPYFLWSAFATYLSWTIYSI
N
Ligand information
Ligand IDPKA
InChIInChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1
InChIKeyRAVIZVQZGXBOQO-CQSZACIVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccccc1c3nc(cc2c3cccc2)C(=O)N(C(C)CC)C
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
OpenEye OEToolkits 1.7.6CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
CACTVS 3.385CC[CH](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
FormulaC21 H21 Cl N2 O
NameN-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
ChEMBLCHEMBL416715
DrugBank
ZINCZINC000003870481
PDB chain4ryi Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ryi Protein structure. Structure and activity of tryptophan-rich TSPO proteins.
Resolution3.49 Å
Binding residue
(original residue number in PDB)		S22 I47 W51 N87 F90 S91 W138 L145
Binding residue
(residue number reindexed from 1)		S20 I45 W49 N85 F88 S89 W136 L143
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0042802 identical protein binding
GO:0046906 tetrapyrrole binding
Biological Process
GO:0033013 tetrapyrrole metabolic process
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ryi, PDBe:4ryi, PDBj:4ryi
PDBsum4ryi
PubMed25635100
UniProtQ81BL7|TSPO_BACCR Tryptophan-rich protein TspO (Gene Name=tspO)

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