Structure of PDB 8ctr Chain D Binding Site BS01

Receptor Information
>8ctr Chain D (length=297) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMKILLIGKNGQVGWELQRSLSTLGDVVAVDYFDKELCGDLTNLDGIAQT
VRTVRPDVVVNAAAHTAVDKAESERELSDLLNDKGVAVLAAESAKLGALM
VHYSTDYVFDGAGSHYRREDEATGPLNVYGETKRAGELALEQGNPRHLIF
RTSWVYATRGANFAKTMLRLAGEKETLSIIDDQHGAPTGAELLADCTATA
IRETLRDPALAGTYHLVASGETSWCDYARYVFEVARAHGAELAVQEVKGI
PTTAYPTPAKRPLNSRLSNEKFQQAFGVTLPDWRQGVARVVTEVLGK
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[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)c1ccc[n+](c1)[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 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain8ctr Chain D 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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PDB8ctr Crystal Structure of dTDP-4-dehydrorhamnose reductase from Klebsiella pneumoniae with bound NADP
Resolution1.65 Å
Binding residue
(original residue number in PDB)		G10 Q11 V12 D30 Y31 G38 D39 L40 A62 A63 T65 L80 Y102 S103 T104 Y128 K132 T151 S152 W153 V154
Binding residue
(residue number reindexed from 1)		G11 Q12 V13 D31 Y32 G39 D40 L41 A63 A64 T66 L81 Y103 S104 T105 Y129 K133 T152 S153 W154 V155
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.133: dTDP-4-dehydrorhamnose reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008831 dTDP-4-dehydrorhamnose reductase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0009243 O antigen biosynthetic process
GO:0019305 dTDP-rhamnose biosynthetic process
GO:0045226 extracellular polysaccharide biosynthetic process
Cellular Component
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:8ctr, PDBe:8ctr, PDBj:8ctr
PDBsum8ctr
PubMed
UniProtC9K1F1

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