Structure of PDB 3v2w Chain A Binding Site BS01

Receptor Information
>3v2w Chain A (length=442) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDYVNYDIIVRHYNYTGKLNISALTSVVFILICCFIILENIFVLLTIWKT
KKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGS
MFVALSASVFSLLAIAIERYITMLKNNFRLFLLISACWVISLILGGLPIM
GWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRT
RNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAI
GRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALI
NMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVI
TTFRTGTWDAYASRSSENVALLKTVIIVLSVFIACWAPLFILLLLDVGCK
VKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRI
Ligand information
Ligand IDML5
InChIInChI=1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m1/s1
InChIKeyFWJRVGZWNDOOFH-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCc1cccc(c1)NC(=O)C(CCP(=O)(O)O)N
CACTVS 3.370CCCCCCc1cccc(NC(=O)[C@H](N)CC[P](O)(O)=O)c1
OpenEye OEToolkits 1.7.6CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)N
CACTVS 3.370CCCCCCc1cccc(NC(=O)[CH](N)CC[P](O)(O)=O)c1
ACDLabs 12.01O=C(Nc1cc(ccc1)CCCCCC)C(N)CCP(=O)(O)O
FormulaC16 H27 N2 O4 P
Name{(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid
ChEMBLCHEMBL1221649
DrugBank
ZINCZINC000038190873
PDB chain3v2w 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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PDB3v2w Crystal structure of a lipid G protein-coupled receptor.
Resolution3.35 Å
Binding residue
(original residue number in PDB)		Y29 K34 N101 E121 M124 F125 L128 L276 L297
Binding residue
(residue number reindexed from 1)		Y13 K18 N78 E98 M101 F102 L105 L393 L414
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.11,Ki=77nM
Enzymatic activity
Catalytic site (original residue number in PDB) E1011 D1020
Catalytic site (residue number reindexed from 1) E211 D220
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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Biological Process
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Cellular Component
External links
PDB RCSB:3v2w, PDBe:3v2w, PDBj:3v2w
PDBsum3v2w
PubMed22344443
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P21453|S1PR1_HUMAN Sphingosine 1-phosphate receptor 1 (Gene Name=S1PR1)

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