Structure of PDB 5o0j Chain A Binding Site BS02

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 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		W82 R86 K88 F272
Binding residue
(residue number reindexed from 1)		W78 R82 K84 F268
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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