Structure of PDB 4gvx Chain C Binding Site BS01

Receptor Information
>4gvx Chain C (length=258) Species: 395019 (Burkholderia multivorans ATCC 17616) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDLNLQDKVVIVTGGASGIGGAISMRLAEERAIPVVFARHAPDGAFLDAL
AQRQPRATYLPVELQDDAQCRDAVAQTIATFGRLDGLVNNAGVNDGIGLD
AGRDAFVASLERNLIHYYAMAHYCVPHLKATRGAIVNISSKTAVTGQGNT
SGYCASKGAQLALTREWAVALREHGVRVNAVIPAEVMTPLYRNWIATFED
PEAKLAEIAAKVPLGRRFTTPDEIADTAVFLLSPRASHTTGEWLFVDGGY
THLDRALV
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 chain4gvx Chain C 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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PDB4gvx Crystal structure of a short chain dehydrogenase homolog (target EFI-505321) from burkholderia multivorans, with bound NADP and L-fucose
Resolution1.499 Å
Binding residue
(original residue number in PDB)		G14 S17 G18 I19 R39 H40 E63 L64 N90 G92 I138 S139 S140 Y153 K157 P183 A184 V186 T188 L190 Y191
Binding residue
(residue number reindexed from 1)		G14 S17 G18 I19 R39 H40 E63 L64 N90 G92 I138 S139 S140 Y153 K157 P183 A184 V186 T188 L190 Y191
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G18 S140 T150 Y153 K157 W194
Catalytic site (residue number reindexed from 1) G18 S140 T150 Y153 K157 W194
Enzyme Commision number 1.1.1.435: L-fucose dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006004 fucose metabolic process
GO:0019317 fucose catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4gvx, PDBe:4gvx, PDBj:4gvx
PDBsum4gvx
PubMed
UniProtA0A0H3KNE7|LFUCD_BURM1 L-fucose dehydrogenase (Gene Name=BMULJ_04919)

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