Structure of PDB 2xn6 Chain A Binding Site BS04

Receptor Information
>2xn6 Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYKMSSINADFAFNLYRRFTVETPDKNIFFSPVSISAALVMLSFGACCST
QTEIVETLGFNLTDTPMVEIQHGFQHLICSLNFPKKELELQIGNALFIGK
HLKPLAKFLNDVKTLYETEVFSTDFSNISAAKQEINSHVEMQTKGKVVGL
IQDLKPNTIMVLVNYIHFKAQWANPFDPSKTEDSSSFLIDKTTTVQVPMM
HQMDQYYHLVDMELNCTVLQMDYSKNALALFVLPKEGQMESVEAAMSSKT
LKKWNRLLQKGWVDLFVPKFSISATYDLGATLLKMGIQHAYSENADFSGL
TEDNGLKLSNAAHKAVLHIGEKGTEAAGAMFLEAIPR
Ligand information
Ligand IDF6Y
InChIInChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)
InChIKeyBZTDTCNHAFUJOG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352OC(=O)c1ccc2C(=O)O[C@]3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1
OpenEye OEToolkits 1.6.1c1cc2c(cc1C(=O)O)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O
CACTVS 3.352OC(=O)c1ccc2C(=O)O[C]3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1
ACDLabs 10.04O=C(O)c5cc1c(C(=O)OC13c4ccc(O)cc4Oc2cc(O)ccc23)cc5
FormulaC21 H12 O7
Name3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXYLIC ACID
ChEMBLCHEMBL1614944
DrugBank
ZINCZINC000004534389
PDB chain2xn6 Chain A Residue 1369 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xn6 Allosteric Modulation of Hormone Release from Thyroxine and Corticosteroid Binding-Globulins.
Resolution1.29 Å
Binding residue
(original residue number in PDB)		Y225 N273
Binding residue
(residue number reindexed from 1)		Y207 N255
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.80,Kd=1.6nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004867 serine-type endopeptidase inhibitor activity
Cellular Component
GO:0005615 extracellular space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2xn6, PDBe:2xn6, PDBj:2xn6
PDBsum2xn6
PubMed21325280
UniProtP05543|THBG_HUMAN Thyroxine-binding globulin (Gene Name=SERPINA7)

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