Structure of PDB 2i99 Chain B Binding Site BS01

Receptor Information
>2i99 Chain B (length=311) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVPAFLSAAEVEEHLRSSSLLIPPLETALANFSSGPEGGVMQPVRTVVPV
TKHRGYLGVMPAYSAAEDALTTKLVTFYEDRGITSVVPSHQATVLLFEPS
NGTLLAVMDGNVITAKRTAAVSAIATKFLKPPSSEVLCILGAGVQAYSHY
EIFTEQFSFKEVRIWNRTKENAEKFADTVQGEVRVCSSVQEAVAGADVII
TVTLATEPILFGEWVKPGAHINAVGASRPDWRELDDELMKEAVLYVDSQE
AALKESGDVLLSGAEIFAELGEVIKGVKPAHCEKTTVFKSLGMAVEDTVA
AKLIYDSWSSG
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 chain2i99 Chain B Residue 501 [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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PDB2i99 Crystal structure of human {micro}-crystallin complexed with NADPH
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D82 H92 T120 G143 A144 G145 V146 Q147 N168 R169 T170 V204 T205 L206 A207 V226 G227 S292 L293 G294
Binding residue
(residue number reindexed from 1)		D80 H90 T118 G141 A142 G143 V144 Q145 N166 R167 T168 V202 T203 L204 A205 V224 G225 S290 L291 G292
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G60 S229
Catalytic site (residue number reindexed from 1) G58 S227
Enzyme Commision number 1.5.1.25: thiomorpholine-carboxylate dehydrogenase.
Gene Ontology
Molecular Function
GO:0003714 transcription corepressor activity
GO:0005515 protein binding
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:0006554 lysine catabolic process
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:0005782 peroxisomal matrix
GO:0005829 cytosol
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:2i99, PDBe:2i99, PDBj:2i99
PDBsum2i99
PubMed17242435
UniProtQ14894|CRYM_HUMAN Ketimine reductase mu-crystallin (Gene Name=CRYM)

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