Structure of PDB 3la6 Chain E Binding Site BS01

Receptor Information
>3la6 Chain E (length=260) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRGIESPQVLEEHGISVYASIPLSEWQKARDSYKQSQLLAVGNPTDLAIE
AIRSLRTSLHFAMMQAQNNVLMMTGVSPSIGMTFVCANLAAVISQTNKRV
LLIDCDMRKGYTHELLGTNNVNGLSEILIGQGDITTAAKPTSIAKFDLIP
RGQVPPNPSELLMSERFAELVNWASKNYDLVLIDTPPILAVTDAAIVGRH
VGTTLMVARYAVNTLKEVETSLSRFEQNGIPVKGVILNSIFRRASAYQDY
GYYEYEYKSD
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-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)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3la6 Chain E Residue 1000 [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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PDB3la6 Identification of structural and molecular determinants of the tyrosine-kinase Wzc and implications in capsular polysaccharide export
Resolution3.2 Å
Binding residue
(original residue number in PDB)		L472 S473 Q476 D480 K492 Q493 S537 G539 M540 T541 F542 Y569 N696 S697
Binding residue
(residue number reindexed from 1)		L23 S24 Q27 D31 K34 Q35 S79 G81 M82 T83 F84 Y111 N238 S239
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.10.-
Gene Ontology
Biological Process
GO:0045226 extracellular polysaccharide biosynthetic process

View graph for
Biological Process
External links
PDB RCSB:3la6, PDBe:3la6, PDBj:3la6
PDBsum3la6
PubMed20633230
UniProtP76387|WZC_ECOLI Tyrosine-protein kinase wzc (Gene Name=wzc)

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