Structure of PDB 5unf Chain B Binding Site BS01

Receptor Information
>5unf Chain B (length=399) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLED
KSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNA
YIQKYLGSGSCSQKPSDKHLDAIPILYYIIFVIGFLVNIVVVTLFCCQKV
SSIYIFNLAVADLLLLATLPLWATYYSYRYDWLFGPVMCKVFGSFLTLNM
FASIFFITCMSVDRYQSVIYPFWQASYIVPLVWCMACLSSLPTFYFRDVR
TIEYLGVNACIMAFPPEKYAQWSAGIALMKNILGFIIPLIFIATCYFGIR
KHLLKTNSYGKNRITRDQVLKMAAAVVLAFIICWLPFHVLTFLDALAWMG
VINSCEVIAVIDLALPFAILLGFTNSCVNPFLYCFVGNRFQQKLRSVFR
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 B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 K215 F272 I304 F308
Binding residue
(residue number reindexed from 1)		Y127 W172 Y175 L196 M200 F201 T243 R247 K280 F337 I369 F373
Annotation score1
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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