Structure of PDB 2riw Chain A Binding Site BS01

Receptor Information
>2riw 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
HQMEQYYHLVDMELNCTVLQMDYSKNALALFVLPKEGQMESVEAAMSSKT
LKKWNRLLQKGWVDLFVPKFSISATYDLGATLLKMGIQHAYSENADFSGL
TEDNGLKLSNAAHKAVLHIGEKGTEAAGAMFLEAIPR
Ligand information
Ligand IDT44
InChIInChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
InChIKeyXUIIKFGFIJCVMT-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)C[C@@H](C(=O)O)N
CACTVS 3.341N[CH](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O
ACDLabs 10.04O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2
CACTVS 3.341N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O
OpenEye OEToolkits 1.5.0c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(C(=O)O)N
FormulaC15 H11 I4 N O4
Name3,5,3',5'-TETRAIODO-L-THYRONINE
ChEMBLCHEMBL1624
DrugBankDB00451
ZINCZINC000003830993
PDB chain2riw Chain A Residue 1395 [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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PDB2riw Allosteric modulation of hormone release from thyroxine and corticosteroid-binding globulins
Resolution2.04 Å
Binding residue
(original residue number in PDB)		S23 Q238 L246 L269 K270 N273
Binding residue
(residue number reindexed from 1)		S5 Q220 L228 L251 K252 N255
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004867 serine-type endopeptidase inhibitor activity
Cellular Component
GO:0005615 extracellular space

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Molecular Function
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Cellular Component
External links
PDB RCSB:2riw, PDBe:2riw, PDBj:2riw
PDBsum2riw
PubMed21325280
UniProtP05543|THBG_HUMAN Thyroxine-binding globulin (Gene Name=SERPINA7)

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