Structure of PDB 5o0j Chain A Binding Site BS01

Receptor Information
>5o0j Chain A (length=453) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNWESLYEKALDKVEASIRKVRGVLLAYNTNIDAIKYLKREDLEKRIEKV
GKEEVLRYSEELPKEIETIPQLLGSILWSIKRGKAAELLVVSREVREYMR
KWGWDELRMGGQVGIMANLLGGVYGIPVIAHVPQLSELQASLFLDGPIYV
PTFERGELRLIHPREFRKGEEDCIHYIYEFPRNFKVLDFEAPRENRFIGA
ADDYNPILYVREEWIERFEEIAKRSELAIISGLHPLTQENHGKPIKLVRE
HLKILNDLGIRAHLEFAFTPDEVVRLEIVKLLKHFYSVGLNEVELASVVS
VMGEKELAERIISKDPADPIAVIEGLLKLIKETGVKRIHFHTYGYYLALT
REKGEHVRDALLFSALAAATKAMKGNIEKLSDIREGLAVPIGEQGLEVEK
ILEKEFSLRDGIGSIEDYQLTFIPTKVVKKPKSTVGIGDTISSSAFVSEF
SLH
Ligand information
Ligand ID8BR
InChIInChI=1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
InChIKeyDNPIJKNXFSPNNY-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(O)O)O)O)N
ACDLabs 10.04Brc2nc1c(ncnc1n2C3OC(C(O)C3O)COP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c(Br)nc12
CACTVS 3.341Nc1ncnc2n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
FormulaC10 H13 Br N5 O7 P
Name8-BROMO-ADENOSINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL1230617
DrugBankDB03349
ZINCZINC000013527361
PDB chain5o0j Chain A Residue 501 [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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PDB5o0j Structural basis for ADP-dependent glucokinase inhibition by 8-bromo-substituted adenosine nucleotide.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		E198 N295 H345 T346 Y347 V431 V432 P435 I441
Binding residue
(residue number reindexed from 1)		E194 N291 H341 T342 Y343 V427 V428 P431 I437
Annotation score3
Binding affinityMOAD: Kd=16.85uM
PDBbind-CN: -logKd/Ki=4.77,Kd=16.85uM
Enzymatic activity
Enzyme Commision number 2.7.1.-
2.7.1.147: ADP-specific glucose/glucosamine kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004340 glucokinase activity
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0043843 ADP-specific glucokinase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006006 glucose metabolic process
GO:0006096 glycolytic process
GO:0016310 phosphorylation
GO:0051156 glucose 6-phosphate metabolic process
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:5o0j, PDBe:5o0j, PDBj:5o0j
PDBsum5o0j
PubMed29784881
UniProtO58328|GLKA_PYRHO ADP-dependent glucose/glucosamine kinase (Gene Name=glkA)

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