Structure of PDB 6vms Chain R Binding Site BS01

Receptor Information
>6vms Chain R (length=278) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADL
LVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISID
RYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNE
CIIANPAFVVYSSIVSFYVPFIVILLVYIKIYIVLRRRRKLVNTNRKLSQ
QKEKKATQLLAIYLGLFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLG
YVNSAINPIIYTTFNIEFRKAFLKILHC
Ligand information
Ligand ID08Y
InChIInChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
InChIKeyOZVBMTJYIDMWIL-AYFBDAFISA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)C[CH]1N2C(=O)[C](NC(=O)[CH]3CN(C)[CH]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C]2(O)[CH]7CCCN7C1=O)C(C)C
ACDLabs 12.01Brc7nc6cccc5C4=CC(C(=O)NC1(OC3(O)N(C1=O)C(C(=O)N2CCCC23)CC(C)C)C(C)C)CN(C)C4Cc7c56
CACTVS 3.370CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C
OpenEye OEToolkits 1.7.2CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5Cc6c7c(cccc7[nH]c6Br)C5=C4)C)O
OpenEye OEToolkits 1.7.2CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5Cc6c7c(cccc7[nH]c6Br)C5=C4)C)O
FormulaC32 H40 Br N5 O5
Namebromoergocryptine;
bromocriptine
ChEMBLCHEMBL493
DrugBankDB01200
ZINCZINC000053683151
PDB chain6vms Chain R Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6vms Structure of a D2 dopamine receptor-G-protein complex in a lipid membrane.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		D114 C118 T119 I183 I184 W386 F389 F390 T412
Binding residue
(residue number reindexed from 1)		D83 C87 T88 I152 I153 W221 F224 F225 T247
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6vms, PDBe:6vms, PDBj:6vms
PDBsum6vms
PubMed32528175
UniProtD9IEF7;
P14416|DRD2_HUMAN D(2) dopamine receptor (Gene Name=DRD2)

[Back to BioLiP]