Structure of PDB 2ceo Chain B Binding Site BS01

Receptor Information
>2ceo Chain B (length=367) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YKMSSINADFAFNLYRRFTVETPDKNIFFSPVSISAALVMLSFGACCSTQ
TEIVETLGFNLTDTPMVEIQHGFQHLICSLNFPKKELELQIGNALFIGKH
LKPLAKFLNDVKTLYETEVFSTDFSNISAAKQEINSHVEMQTKGKVVGLI
QDLKPNTIMVLVNYIHFKAQWANPFDPSKTEDSSSFLIDKTTTVQVPMMH
QMEQYYHLVDMELNCTVLQMDYSKNALALFVLPKEGQMESVEAAMSSKTL
KKWNRLLQKGWVDLFVPKFSISATYDLGATLLKMGIQHAYSENADFSGLT
EDNGLKLSNAAHKAVLHIGEKGTEAAAVPENTFLHPIIQIDRSFMLLILE
RSTRSILFLGKVVNPTE
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 chain2ceo Chain B Residue 1395 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ceo Structural Mechanism for the Carriage and Release of Thyroxine in the Blood.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S23 L246 L269 N273 R378 R381
Binding residue
(residue number reindexed from 1)		S4 L227 L250 N254 R351 R354
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004867 serine-type endopeptidase inhibitor activity
Biological Process
GO:0070327 thyroid hormone transport
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0070062 extracellular exosome

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ceo, PDBe:2ceo, PDBj:2ceo
PDBsum2ceo
PubMed16938877
UniProtP05543|THBG_HUMAN Thyroxine-binding globulin (Gene Name=SERPINA7)

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