Structure of PDB 1kof Chain A Binding Site BS01

Receptor Information
>1kof Chain A (length=171) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTNHDHHIYVLMGVSGSGKSAVASEVAHQLHAAFLDGDFLHPRRNIEKMA
SGEPLNDDDRKPWLQALNDAAFAMQRTNKVSLIVCSALKKHYRDLLREGN
PNLSFIYLKGDFDVIESRLKARKGHFFKTQMLVTQFETLQEPGADETDVL
VVDIDQPLEGVVASTIEVIKK
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
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)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain1kof Chain A Residue 500 [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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PDB1kof Conformational changes during the catalytic cycle of gluconate kinase as revealed by X-ray crystallography.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S17 G18 G20 K21 S22 A23 R120 L160
Binding residue
(residue number reindexed from 1)		S15 G16 G18 K19 S20 A21 R118 L158
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.12: gluconokinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0042803 protein homodimerization activity
GO:0046316 gluconokinase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0016310 phosphorylation
GO:0046177 D-gluconate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1kof, PDBe:1kof, PDBj:1kof
PDBsum1kof
PubMed12054802
UniProtP46859|GNTK_ECOLI Thermoresistant gluconokinase (Gene Name=gntK)

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