Structure of PDB 3vhv Chain A Binding Site BS01

Receptor Information
>3vhv Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSLSTISRALTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAG
KQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNS
QFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKV
LLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKGQSWQRFYQLTKLLD
SMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNVKPL
YFHRK
Ligand information
Ligand IDLD1
InChIInChI=1S/C18H13N5O2S/c24-15-9-25-14-7-6-12(8-13(14)20-15)16-17(11-4-2-1-3-5-11)26-18-21-19-10-23(18)22-16/h1-8,10,17H,9H2,(H,20,24)/t17-/m0/s1
InChIKeyPAZOXNQSXSODTC-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)C2C(=Nn3cnnc3S2)c4ccc5c(c4)NC(=O)CO5
CACTVS 3.370O=C1COc2ccc(cc2N1)C3=Nn4cnnc4S[CH]3c5ccccc5
ACDLabs 12.01O=C1Nc5c(OC1)ccc(C2=Nn4cnnc4SC2c3ccccc3)c5
OpenEye OEToolkits 1.7.2c1ccc(cc1)[C@H]2C(=Nn3cnnc3S2)c4ccc5c(c4)NC(=O)CO5
CACTVS 3.370O=C1COc2ccc(cc2N1)C3=Nn4cnnc4S[C@H]3c5ccccc5
FormulaC18 H13 N5 O2 S
Name6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzoxazin-3(4H)-one
ChEMBL
DrugBank
ZINCZINC000060292678
PDB chain3vhv Chain A Residue 1 [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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PDB3vhv Identification of Benzoxazin-3-one Derivatives as Novel, Potent, and Selective Nonsteroidal Mineralocorticoid Receptor Antagonists
Resolution1.35 Å
Binding residue
(original residue number in PDB)		N770 Q776 M807 L810 S811 L814 F829 M845 M852 L938 F941 C942 T945
Binding residue
(residue number reindexed from 1)		N46 Q52 M83 L86 S87 L90 F105 M121 M128 L209 F212 C213 T216
Annotation score1
Binding affinityMOAD: ic50=510nM
PDBbind-CN: -logKd/Ki=6.29,IC50=510nM
BindingDB: IC50=510nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3vhv, PDBe:3vhv, PDBj:3vhv
PDBsum3vhv
PubMed22074142
UniProtP08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

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