Structure of PDB 6ixj Chain F Binding Site BS01

Receptor Information
>6ixj Chain F (length=251) Species: 571 (Klebsiella oxytoca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKVVFITGATSGFGEAAAQVFADAGWSLVLSGRRFERLKTLQDKLASQVP
VHIIELDVRDSDSVAAAVAALPADFADITTLINNAGLALSPQPAQKVDLD
DWKTMIDTNVTGLVNVTHALLPTLINHGAGASIINIGSIAGQWPYPGSHV
YGASKAFVKQFSYNLRCDLLGTGVRVTDLAPGIAETEFTLVRTKGDQAAS
DNLYRGTTPLSARDIAEQMFYIATLPDHMNINRVEVMPVRQAWQPFAIDR
D
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 chain6ixj Chain F Residue 301 [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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PDB6ixj Biochemical and structural investigation of sulfoacetaldehyde reductase fromKlebsiella oxytoca.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G11 T13 S14 G15 F16 R36 R37 D60 V61 N87 A88 G89 T111 I139 S141 Y154 K158 P184 A187 T189 E190 F191
Binding residue
(residue number reindexed from 1)		G8 T10 S11 G12 F13 R33 R34 D57 V58 N84 A85 G86 T108 I136 S138 Y151 K155 P181 A184 T186 E187 F188
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.313: sulfoacetaldehyde reductase (NADPH).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6ixj, PDBe:6ixj, PDBj:6ixj
PDBsum6ixj
PubMed30718306
UniProtD3U1D9|ISFD_KLEOX Sulfoacetaldehyde reductase (Gene Name=isfD)

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