Structure of PDB 5unh Chain A Binding Site BS01

Receptor Information
>5unh Chain A (length=385) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLED
KSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNA
YIQKYLPSDKHLDAIPILYYIIFVIGFLVNIVVVTLFCCQKKVSSIYIFN
LAVADLLLLATLPLWATYYSYRYDWLFGPVMCKVFGSFLTLNMFASIFFI
TCMSVDRYQSVIYASYIVPLVWCMACLSSLPTFYFRDVRTIEYLGVNACI
MAFPPEKYAQWSAGIALMKNILGFIIPLIFIATCYFGIRKHLLKTYGKNR
ITRDQVLKMAAAVVLAFIICWLPFHVLTFLDALAWMGVINSCEVIAVIDL
ALPFAILLGFTNSCVNPFLYCFVGNRFQQKLRSVF
Ligand information
Ligand ID8EM
InChIInChI=1S/C37H31N7O3/c1-2-9-34-38-33-20-19-28(43(24-29-12-8-21-47-29)36(45)27-10-4-3-5-11-27)22-32(33)37(46)44(34)23-25-15-17-26(18-16-25)30-13-6-7-14-31(30)35-39-41-42-40-35/h3-8,10-22H,2,9,23-24H2,1H3,(H,39,40,41,42)
InChIKeySYDVEZUPFQXMSM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccco6)C(=O)c7ccccc7
ACDLabs 12.01N4(Cc1ccc(cc1)c2c(cccc2)c3nnnn3)C(=Nc5ccc(cc5C4=O)N(C(c6ccccc6)=O)Cc7occc7)CCC
CACTVS 3.385CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6occc6)C(=O)c7ccccc7
FormulaC37 H31 N7 O3
NameN-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain5unh 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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PDB5unh Structural basis for selectivity and diversity in angiotensin II receptors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		W100 Y103 L124 T125 M128 F129 T178 R182 M214 K215 W269 F272 I304 F308
Binding residue
(residue number reindexed from 1)		W165 Y168 L189 T190 M193 F194 T232 R236 M268 K269 W321 F324 I356 F360
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.46,Ki=0.35nM
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:5unh, PDBe:5unh, PDBj:5unh
PDBsum5unh
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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