Structure of PDB 4eum Chain A Binding Site BS01

Receptor Information
>4eum Chain A (length=294) Species: 314256 (Oceanicola granulosus HTCC2516) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVDLGTENLYFQSMMHILSIGECMAELAPADLPGTYRLGFAGDTFNTAWY
LARLRPESRISYFSAIGDDALSQQMRAAMSAAGIDGGGLRVIPGRTVGLY
LIFAYWRGQSAARELAGDADALAAAMARADVVYFSGITLAILDQCGRATL
LRALAQARATGRTIAFDPNLRPRLWAGTGEMTETIMQGAAVSDIALPSFE
DEAAWFGDAGPDATADRYARAGVRSVVVKNGPHAVHFLQDGRRGRVPVPP
VAQVVDTTAAGDSFNAGLLDSVLAGQPLETAIAAAAALAGQVVQ
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain4eum Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4eum Crystal structure of a sugar kinase (Target EFI-502132) from Oceanicola granulosus with bound AMP, crystal form II
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K223 G225 V242 A283
Binding residue
(residue number reindexed from 1)		K229 G231 V248 A289
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A253 A254 G255 D256
Catalytic site (residue number reindexed from 1) A259 A260 G261 D262
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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Cellular Component
External links
PDB RCSB:4eum, PDBe:4eum, PDBj:4eum
PDBsum4eum
PubMed
UniProtQ2CIP5

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