Structure of PDB 4bva Chain B Binding Site BS01

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 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 chain4bva Chain B Residue 1313 [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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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)		T115 R118 T119 G144 V145 Q146 N167 R168 T169 N172 V203 T204 M205 A206 V225 S291 L292 G293
Binding residue
(residue number reindexed from 1)		T107 R110 T111 G136 V137 Q138 N159 R160 T161 N164 V195 T196 M197 A198 V217 S283 L284 G285
Annotation score4
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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