Structure of PDB 5unf Chain A Binding Site BS01

Receptor Information
>5unf Chain A (length=386) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLED
KSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNA
HLDAIPILYYIIFVIGFLVNIVVVTLFCCQKGPKKVSSIYIFNLAVADLL
LLATLPLWATYYSYRYDWLFGPVMCKVFGSFLTLNMFASIFFITCMSVDR
YQSVIYPFPWQASYIVPLVWCMACLSSLPTFYFRDVRTIEYLGVNACIMA
FPPEKYAQWSAGIALMKNILGFIIPLIFIATCYFGIRKHLLKTNSYGKNR
ITRDQVLKMAAAVVLAFIICWLPFHVLTFLDALAWMGVINSCEVIAVIDL
ALPFAILLGFTNSCVNPFLYCFVGNRFQQKLRSVFR
Ligand information
Ligand ID8ES
InChIInChI=1S/C36H29N7O2S/c1-2-33-37-31-19-18-27(42(22-24-9-4-3-5-10-24)36(45)32-13-8-20-46-32)21-30(31)35(44)43(33)23-25-14-16-26(17-15-25)28-11-6-7-12-29(28)34-38-40-41-39-34/h3-21H,2,22-23H2,1H3,(H,38,39,40,41)
InChIKeyKDPHUUTUDFDLBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7cccs7
ACDLabs 12.01N4(C(c3c(ccc(N(C(=O)c1cccs1)Cc2ccccc2)c3)N=C4CC)=O)Cc7ccc(c6ccccc6c5nnnn5)cc7
CACTVS 3.385CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7sccc7
FormulaC36 H29 N7 O2 S
NameN-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide
ChEMBLCHEMBL289472
DrugBank
ZINCZINC000003842574
PDB chain5unf Chain A Residue 1501 [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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PDB5unf Structural basis for selectivity and diversity in angiotensin II receptors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y51 W100 Y103 L124 M128 F129 T178 R182 M214 K215 F272 I304 F308
Binding residue
(residue number reindexed from 1)		Y109 W158 Y161 L182 M186 F187 T230 R234 M266 K267 F324 I356 F360
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.47,Ki=0.34nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004945 angiotensin type II receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006954 inflammatory response
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
GO:0042981 regulation of apoptotic process
GO:0097746 blood vessel diameter maintenance
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:5unf, PDBe:5unf, PDBj:5unf
PDBsum5unf
PubMed28379944
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P50052|AGTR2_HUMAN Type-2 angiotensin II receptor (Gene Name=AGTR2)

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