Structure of PDB 6bqh Chain A Binding Site BS01

Receptor Information
>6bqh Chain A (length=351) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKFPDGVQNWPALSIVIIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSL
AIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHL
CAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLR
DEEKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYCLTIYVLRRQA
ADLEDNWETLNDNLKVIEKAVKDALTKMRAAALDAQKATMKDFRHGFDIL
QLKTTRNAYIQKYLQAINNERKASKVLGIVFFVFLIMWCPFFITNILSVL
CEKSCNQKLMEKLLNVFVWIGYVNSGINPLVYTLFNKIYRRAFSNYLRCN
Y
Ligand information
Ligand IDE2J
InChIInChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
InChIKeyJUQLTPCYUFPYKE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C5=4N(C(C(CCN1CCC(\CC1)=C(/c2ccc(cc2)F)c3ccc(F)cc3)=C(N=4)C)=O)C=CS5
CACTVS 3.385CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CSC5=N1
OpenEye OEToolkits 2.0.6CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3
FormulaC27 H25 F2 N3 O S
Name6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one;
Ritanserin
ChEMBLCHEMBL267777
DrugBankDB12693
ZINCZINC000000538314
PDB chain6bqh Chain A Residue 1201 [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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PDB6bqh 5-HT2C Receptor Structures Reveal the Structural Basis of GPCR Polypharmacology.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		W130 D134 V135 S138 T139 I142 G218 S219 F223 W324 F327 F328 N351 V354
Binding residue
(residue number reindexed from 1)		W85 D89 V90 S93 T94 I97 G173 S174 F178 W288 F291 F292 N315 V318
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.80,Ki=0.16nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004993 G protein-coupled serotonin receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6bqh, PDBe:6bqh, PDBj:6bqh
PDBsum6bqh
PubMed29398112
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P28335|5HT2C_HUMAN 5-hydroxytryptamine receptor 2C (Gene Name=HTR2C)

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