Structure of PDB 4ebu Chain A Binding Site BS01

Receptor Information
>4ebu Chain A (length=306) Species: 314256 (Oceanicola granulosus HTCC2516) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVDLGTENLYFQSMMHILSIGECMAELAPADLPGTYRLGFAGDTFNTAWY
LARLRPESRISYFSAIGDDALSQQMRAAMSAAGIDGGGLRVIPGRTVGLY
LITLRSFAYWRGQSAARELAGDADALAAAMARADVVYFSGITLAILDQCG
RATLLRALAQARATGRTIAFDPNLRPRLWAGTGEMTETIMQGAAVSDIAL
PSFEDEAAWFGDAGPDATADRYARAGVRSVVVKNGPHAVHFLQDGRRGRV
PVPPVAQVVDTTAAGDSFNAGLLDSVLAGQPLETAIAAAAALAGQVVQGK
GALVEV
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 chain4ebu Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ebu Crystal structure of a sugar kinase (Target EFI-502312) from Oceanicola granulosus, with bound AMP/ADP crystal form I
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S192 K223 G225 V245 A254 G255 F258 A283
Binding residue
(residue number reindexed from 1)		S202 K233 G235 V255 A264 G265 F268 A293
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) A253 A254 G255 D256
Catalytic site (residue number reindexed from 1) A263 A264 G265 D266
Enzyme Commision number 2.7.1.45: 2-dehydro-3-deoxygluconokinase.
Gene Ontology
Molecular Function
GO:0008673 2-dehydro-3-deoxygluconokinase activity
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0046872 metal ion binding
Biological Process
GO:0006974 DNA damage response
GO:0016310 phosphorylation
GO:0019698 D-galacturonate catabolic process
GO:0042840 D-glucuronate catabolic process
GO:0046835 carbohydrate phosphorylation
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:4ebu, PDBe:4ebu, PDBj:4ebu
PDBsum4ebu
PubMed
UniProtQ2CIP5

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