Structure of PDB 4mr7 Chain A Binding Site BS01

Receptor Information
>4mr7 Chain A (length=407) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SERRAVYIGALFPMSGGWPGGQACQPAVEMALEDVNSRRDILPDYELKLI
HHDSKCDPGQATKYLYELLYNDPIKIILMPGCSSVSTLVAEAARMWNLIV
LSYGSSSPALSNRQRFPTFFRTHPSATLHNPTRVKLFEKWGWKKIATIQQ
TTEVFTSTLDDLEERVKEAGIEITFRQSFFSDPAVPVKNLKRQDARIIVG
LFYETEARKVFCEVYKERLFGKKYVWFLIGWYADNWFKIYDPSINCTVDE
MTEAVEGHITTEIVMLNPANTRSISNMTSQEFVEKLTKRLKRHPEETGGF
QEAPLAYDAIWALALALNKTSRLEDFNYNNQTITDQIYRAMNSSSFEGVS
GHVVFDASGSRMAWTLIEQLQGGSYKKIGYYDSTKDDLSWSKTDKWIGGS
PPADDYK
Ligand information
Ligand ID2BV
InChIInChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1
InChIKeyJGGVBBYJRQOPPA-BBRMVZONSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](NC[CH](O)C[P](O)(=O)CC1CCCCC1)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 1.7.6C[C@@H](c1ccc(c(c1)Cl)Cl)NC[C@@H](CP(=O)(CC2CCCCC2)O)O
OpenEye OEToolkits 1.7.6CC(c1ccc(c(c1)Cl)Cl)NCC(CP(=O)(CC2CCCCC2)O)O
CACTVS 3.385C[C@H](NC[C@H](O)C[P](O)(=O)CC1CCCCC1)c2ccc(Cl)c(Cl)c2
ACDLabs 12.01Clc1ccc(cc1Cl)C(NCC(O)CP(=O)(O)CC2CCCCC2)C
FormulaC18 H28 Cl2 N O3 P
Name(R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid;
CGP 54626
ChEMBLCHEMBL1213187
DrugBank
ZINCZINC000031544793
PDB chain4mr7 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mr7 Structural mechanism of ligand activation in human GABA(B) receptor.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		W65 C129 S130 G151 S153 H170 W278 E349
Binding residue
(residue number reindexed from 1)		W18 C82 S83 G104 S106 H123 W231 E302
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004965 G protein-coupled GABA receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
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:4mr7, PDBe:4mr7, PDBj:4mr7
PDBsum4mr7
PubMed24305054
UniProtQ9UBS5|GABR1_HUMAN Gamma-aminobutyric acid type B receptor subunit 1 (Gene Name=GABBR1)

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