Structure of PDB 4x30 Chain A Binding Site BS01

Receptor Information
>4x30 Chain A (length=372) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLYKMSSINADFAFNLYRRFTVETPDKNIFFSPVSISAALVMLSFGACC
STQTEIVETLGFNLTDTPMVEIQHGFQHLICSLNFPKKELELQIGNALFI
GKHLKPLAKFLNDVKTLYETEVFSTDFSNISAAKQEINSHVEMQTKGKVV
GLIQDLKPNTIMVLVNYIHFKAQWANPFDPSKTEDSSSFLIDKTTTVQVP
MMHQMEQYYHLVDMELNCTVLQMDYSKNALALFVLPKEGQMESVEAAMSS
KTLKKWNRLLQKGWVDLFVPKFSISATYDLGATLLKMGIQHAYSENADFS
GLTEDNGLKLSNAAHKAVLHIGEKGTEAAAVPEVELTFLHPIIQIDRSFM
LLILERSTRSILFLGKVVNPTE
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 chain4x30 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x30 Crystal structure of human Thyroxine-binding globulin complexed with thyroine at 1.55 Angstrom resolution
Resolution1.55 Å
Binding residue
(original residue number in PDB)		S23 L246 L269 K270 N273 L376 E377 R378 R381
Binding residue
(residue number reindexed from 1)		S7 L230 L253 K254 N257 L354 E355 R356 R359
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4x30, PDBe:4x30, PDBj:4x30
PDBsum4x30
PubMed
UniProtP05543|THBG_HUMAN Thyroxine-binding globulin (Gene Name=SERPINA7)

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