Structure of PDB 5tzy Chain A Binding Site BS01

Receptor Information
>5tzy Chain A (length=418) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLPPQLSFGLYVAAFALGFPLNVLAIRGATAHARLRLTPSAVYALNLGCS
DLLLTVSLPLKAVEALASGAWPLPASLCPVFAVAHFFPLYAGGGFLAALS
AARYLGAAFPLGYQAFRRPCYSWGVCAAIWALVLCHLGLVFGLEAPGGWL
DHSNTSLGINTPNGSPVCLEAWDPASAGPARFSLSLLLFFLPLAITAFCF
VGCLRALARGSNIFEMLRIDEGEGYYTIGIGHLLTKSPLNAAKSELDKAI
GRNTEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMG
ETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTWD
AYGLTHRRKLRAAWVAGGALLTLLLCVGPYNASNVASFLYPNLGGSWRKL
GLITGAWSVVLNPLVTGY
Ligand information
Ligand IDMK6
InChIInChI=1S/C29H31NO6S/c1-17-10-22(35-8-5-9-37(3,33)34)11-18(2)26(17)20-7-4-6-19(12-20)16-36-25-14-21-13-23-27(24(21)15-30-25)28(23)29(31)32/h4,6-7,10-12,14-15,23,27-28H,5,8-9,13,16H2,1-3H3,(H,31,32)/t23-,27-,28+/m1/s1
InChIKeyCODQKEMYZZKQAE-QPVYNBJUSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C1C2C1Cc3c2cnc(c3)OCc4cc(ccc4)c5c(cc(OCCCS(=O)(C)=O)cc5C)C
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1c2cccc(c2)COc3cc4c(cn3)C5C(C4)C5C(=O)O)C)OCCCS(=O)(=O)C
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1c2cccc(c2)COc3cc4c(cn3)[C@H]5[C@@H](C4)[C@@H]5C(=O)O)C)OCCCS(=O)(=O)C
CACTVS 3.385Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3cc4C[C@H]5[C@@H]([C@H]5c4cn3)C(O)=O)c2
CACTVS 3.385Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3cc4C[CH]5[CH]([CH]5c4cn3)C(O)=O)c2
FormulaC29 H31 N O6 S
Name(5aR,6S,6aS)-3-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid
ChEMBLCHEMBL4297471
DrugBankDB14937
ZINC
PDB chain5tzy Chain A Residue 2402 [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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PDB5tzy Structural basis for the cooperative allosteric activation of the free fatty acid receptor GPR40.
Resolution3.22 Å
Binding residue
(original residue number in PDB)		A83 F87 Y91 L138 G139 F142 L158 R183 L186 Y2240 R2258
Binding residue
(residue number reindexed from 1)		A82 F86 Y90 L137 G138 F141 L157 R181 L184 Y380 R398
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E1011
Catalytic site (residue number reindexed from 1) E221
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
Cellular Component
GO:0016020 membrane
GO:0030430 host cell cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5tzy, PDBe:5tzy, PDBj:5tzy
PDBsum5tzy
PubMed28581512
UniProtO14842|FFAR1_HUMAN Free fatty acid receptor 1 (Gene Name=FFAR1);
P00720|ENLYS_BPT4 Endolysin (Gene Name=E)

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