Structure of PDB 4g5h Chain A Binding Site BS03

Receptor Information
>4g5h Chain A (length=346) Species: 158878 (Staphylococcus aureus subsp. aureus Mu50) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLVPRGSAMGFDDKILLITGGTGSFGNAVMKRFLDSNIKEIRIFSRDEKK
QDDIRKKYNNSKLKFYIGDVRDSQSVETAMRDVDYVFHAAALKQVPSCEF
FPVEAVKTNIIGTENVLQSAIHQNVKKVICLSTDKAAYPINAMGISKAMM
EKVFVAKSRNIRSEQTLICGTRYGNVMASRGSVIPLFIDKIKAGEPLTIT
DPDMTRFLMSLEDAVELVVHAFKHAETGDIMVQKAPSSTVGDLATALLEL
FEADNAIEIIGTRHGEKKAETLLTREEYAQCEDMGDYFRVPADSRDLNYS
NYVETGNEKITQSYEYNSDNTHILTVEEIKEKLLTLEYVRNELNDY
Ligand information
Ligand IDUD7
InChIInChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1
InChIKeyXBILTLYIKDPORV-HZUXRPHDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](NC(C)=O)[CH](O)C1=O
CACTVS 3.370C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)C1=O
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(=O)C(O)C3NC(=O)C)C)O)O
OpenEye OEToolkits 1.7.6C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O
OpenEye OEToolkits 1.7.6CC1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O
FormulaC17 H25 N3 O16 P2
Name
ChEMBL
DrugBank
ZINCZINC000056871098
PDB chain4g5h Chain A Residue 403 [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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PDB4g5h Dynamic elements govern the catalytic activity of CapE, a capsular polysaccharide-synthesizing enzyme from Staphylococcus aureus.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		Y269 S304 Y305 E306 Y307 N311
Binding residue
(residue number reindexed from 1)		Y278 S313 Y314 E315 Y316 N320
Annotation score3
Enzymatic activity
Enzyme Commision number 5.1.3.2: UDP-glucose 4-epimerase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003978 UDP-glucose 4-epimerase activity
Biological Process
GO:0009103 lipopolysaccharide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4g5h, PDBe:4g5h, PDBj:4g5h
PDBsum4g5h
PubMed24157361
UniProtA0A0H3JPH0

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