Structure of PDB 5olz Chain A Binding Site BS01

Receptor Information
>5olz Chain A (length=387) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSL
AAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAI
AIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQ
PKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYL
RIFAAARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDA
QKKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYL
ERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLW
LMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRS
Ligand information
Ligand IDT4E
InChIInChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
InChIKeyZHUZHTHIEMXLRA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c(nnc(n2)N)c3ccc(c(c3)Cl)O
CACTVS 3.370Nc1nnc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3
ACDLabs 12.01Clc3cc(c1nnc(nc1c2ccccc2)N)ccc3O
FormulaC15 H11 Cl N4 O
Name4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol
ChEMBLCHEMBL2024114
DrugBank
ZINCZINC000084602037
PDB chain5olz Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5olz Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V84 F168 E169 M177 W246 L249 H250 N253 H278
Binding residue
(residue number reindexed from 1)		V86 F170 E171 M179 W328 L331 H332 N335 H360
Annotation score1
Binding affinityMOAD: Kd=250pM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001609 G protein-coupled adenosine receptor activity
GO:0004930 G protein-coupled receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0001973 G protein-coupled adenosine receptor signaling pathway
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5olz, PDBe:5olz, PDBj:5olz
PDBsum5olz
PubMed29311713
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P29274|AA2AR_HUMAN Adenosine receptor A2a (Gene Name=ADORA2A)

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