Structure of PDB 4bva Chain B Binding Site BS02

Receptor Information
>4bva Chain B (length=304) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRAPAFLSAEEVQDHLRSSSLLIPPLEAALANFSKGPDGGVMQPVRTVVP
VAKHRGFLGVMPAYSAAEDALTTKLVTFYEPSHQASVLLFDPSNGSLLAV
MDGNVITAKRTAAVSAIATKLLKPPGSDVLCILGAGVQAYSHYEIFTEQF
SFKEVRMWNRTRENAEKFASTVQGDVRVCSSVQEAVTGADVIITVTMATE
PILFGEWVKPGAHINAVGASRPDWRELDDELMRQAVLYVDSREAALKESG
DVLLSGADIFAELGEVISGAKPAHCEKTTVFKSLGMAVEDLVAAKLVYDS
WSSG
Ligand information
Ligand IDT3
InChIInChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
InChIKeyAUYYCJSJGJYCDS-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)O)N)I)I)O
CACTVS 3.341N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
ACDLabs 10.04O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c(O)cc1)c(I)c2
OpenEye OEToolkits 1.5.0c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
CACTVS 3.341N[CH](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
FormulaC15 H12 I3 N O4
Name3,5,3'TRIIODOTHYRONINE;
T3;
THYROID HORMONE;
LIOTHYRONINE
ChEMBLCHEMBL1544
DrugBankDB00279
ZINCZINC000003830999
PDB chain4bva Chain B Residue 1314 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bva Crystal Structure of Mouse Mu-Crystallin Complexed with Nadph and the T3 Thyroid Hormone
Resolution1.75 Å
Binding residue
(original residue number in PDB)		R47 V49 F58 G60 F79 S228 R229 W232 E256
Binding residue
(residue number reindexed from 1)		R46 V48 F57 G59 F78 S220 R221 W224 E248
Annotation score1
Binding affinityMOAD: Kd=0.06uM
Enzymatic activity
Catalytic site (original residue number in PDB) G60 S228
Catalytic site (residue number reindexed from 1) G59 S220
Enzyme Commision number 1.5.1.25: thiomorpholine-carboxylate dehydrogenase.
Gene Ontology
Molecular Function
GO:0003714 transcription corepressor activity
GO:0016491 oxidoreductase activity
GO:0042562 hormone binding
GO:0042803 protein homodimerization activity
GO:0047127 thiomorpholine-carboxylate dehydrogenase activity
GO:0050661 NADP binding
GO:0070324 thyroid hormone binding
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0007605 sensory perception of sound
GO:0042403 thyroid hormone metabolic process
GO:0070327 thyroid hormone transport
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4bva, PDBe:4bva, PDBj:4bva
PDBsum4bva
PubMed24467707
UniProtO54983|CRYM_MOUSE Ketimine reductase mu-crystallin (Gene Name=Crym)

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