Structure of PDB 4bv9 Chain B Binding Site BS01

Receptor Information
>4bv9 Chain B (length=302) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAPAFLSAEEVQDHLRSSSLLIPPLEAALANFSKGPDGGVMQPVRTVVPV
AKHRGFLGVMPAYSAAEDALTTKLVTFYEPSHQASVLLFDPSNGSLLAVM
DGNVITAKRTAAVSAIATKLLKPPGSDVLCILGAGVQAYSHYEIFTEQFS
FKEVRMWNRTRENAEKFASTVQGDVRVCSSVQEAVTGADVIITVTMATEP
ILFGEWVKPGAHINAVGASRPDWRELDDELMRQAVLYVDSREAALKESGD
VLLSGADIFAELGEVISGAKPAHCEKTTVFKSLGMAVEDLVAAKLVYDSW
SS
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain4bv9 Chain B Residue 1312 [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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PDB4bv9 Crystal Structure of Mouse Mu-Crystallin Complexed with Nadph and the T3 Thyroid Hormone
Resolution2.193 Å
Binding residue
(original residue number in PDB)		S90 H91 T115 R118 T119 G144 V145 Q146 N167 R168 T169 N172 V203 T204 M205 A206 V225 G226 S291 G293
Binding residue
(residue number reindexed from 1)		S81 H82 T106 R109 T110 G135 V136 Q137 N158 R159 T160 N163 V194 T195 M196 A197 V216 G217 S282 G284
Annotation score4
Binding affinityMOAD: Kd=1.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) G60 S228
Catalytic site (residue number reindexed from 1) G58 S219
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
View graph for
Cellular Component
External links
PDB RCSB:4bv9, PDBe:4bv9, PDBj:4bv9
PDBsum4bv9
PubMed24467707
UniProtO54983|CRYM_MOUSE Ketimine reductase mu-crystallin (Gene Name=Crym)

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