Structure of PDB 3pbl Chain A Binding Site BS03

Receptor Information
>3pbl Chain A (length=432) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATL
VMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASIWNLCAISIDRYTA
VVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVC
SISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKNIFEMLRIDE
GLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKD
EAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGV
AGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAY
GVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSAT
TWLGYVNSALNPVIYTTFNIEFRKAFLKILSC
Ligand information
Ligand IDETQ
InChIInChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1
InChIKeyAADCDMQTJNYOSS-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCN1CCC[C@H]1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC
OpenEye OEToolkits 1.7.0CCc1cc(c(c(c1O)C(=O)NCC2CCCN2CC)OC)Cl
OpenEye OEToolkits 1.7.0CCc1cc(c(c(c1O)C(=O)NC[C@@H]2CCC[N@]2CC)OC)Cl
ACDLabs 12.01Clc1cc(c(O)c(c1OC)C(=O)NCC2N(CC)CCC2)CC
CACTVS 3.370CCN1CCC[CH]1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC
FormulaC17 H25 Cl N2 O3
Name3-chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-hydroxy-2-methoxybenzamide
ChEMBLCHEMBL8946
DrugBankDB15492
ZINCZINC000000001395
PDB chain3pbl Chain A Residue 1200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pbl Structure of the human dopamine d3 receptor in complex with a d2/d3 selective antagonist.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		D110 V111 I183 S192 F345 F346 H349 Y373
Binding residue
(residue number reindexed from 1)		D79 V80 I152 S161 F377 F378 H381 Y405
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E1011 D1020
Catalytic site (residue number reindexed from 1) E200 D209
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:3pbl, PDBe:3pbl, PDBj:3pbl
PDBsum3pbl
PubMed21097933
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P35462

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