Structure of PDB 3ikh Chain B Binding Site BS01

Receptor Information
>3ikh Chain B (length=283) Species: 272620 (Klebsiella pneumoniae subsp. pneumoniae MGH 78578) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRVYVTGNITVDETWSIPDIPKKGASIHGVKVSQDIGGKGANQAIILSRC
GIETRLIAATGNDSNGAWIRQQIKNEPLMLLPDGHFNQHSDTSIILNSAD
NAIITTTAAADTFSLDEMIPHMADAVAGDILLQQGNFSLDKTRALFQYAR
SRGMTTVFNPSPVNPDFCHLWPLIDIAVVNESEAELLQPYGVKTLVITQG
AAGAWLVQEGQRQFCPAVPAEALDTTGAGDTFLAVMLASALLRGVAPDAL
ALAHASRAAAITVSRRGTLSAFPGSRELAALLT
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3ikh Chain B Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ikh Crystal structure of Ribokinase in Complex with ATP and glycerol in the active site from Klebsiella pneumoniae
Resolution1.88 Å
Binding residue
(original residue number in PDB)		N182 T200 G202 A203 A230 G231 F234 A261
Binding residue
(residue number reindexed from 1)		N180 T198 G200 A201 A228 G229 F232 A259
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G229 A230 G231 D232
Catalytic site (residue number reindexed from 1) G227 A228 G229 D230
Enzyme Commision number 2.7.1.15: ribokinase.
Gene Ontology
Molecular Function
GO:0004747 ribokinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006014 D-ribose metabolic process
GO:0016310 phosphorylation
GO:0019303 D-ribose catabolic process
GO:0046835 carbohydrate phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ikh, PDBe:3ikh, PDBj:3ikh
PDBsum3ikh
PubMed
UniProtA6T989

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