Structure of PDB 7p9p Chain BBB Binding Site BS01

Receptor Information
>7p9p Chain BBB (length=306) Species: 559292,1315976 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQGTMYYGFDIGGTKIEFGAFDADLVRVARERVATPTESYAAFLDAIVTL
VNNADAEFGVKGTVGIGIPGIADVETGKLLTSNIPAAMGHTLQRDLEERL
QRPVKIENDANCFALSEAWDEDLRGEPSVLGLILGTGVGGGLIFNGKVHS
GRANIAGEIGHTRLPYDALKLLGMENAPIFPCGCKNSGCIDNYLSGRGFE
QLYDHYFSEKLSAPEIIAHYEQGERRAVQHVERFMELLAICLANIFTCLD
PHVVVLGGGLSNFELIYQELPKRLPAHLLHVAKLPKIIKARHGDAGGVRG
AAFLNL
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain7p9p Chain BBB Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7p9p Structure and function of N-acetylglucosamine kinase illuminates the catalytic mechanism of ROK kinases
Resolution2.11 Å
Binding residue
(original residue number in PDB)		G131 T132 G192 E196 G254 G255 N258
Binding residue
(residue number reindexed from 1)		G135 T136 G196 E200 G258 G259 N262
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.59: N-acetylglucosamine kinase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0016301 kinase activity
GO:0031386 protein tag activity
GO:0042802 identical protein binding
GO:0044389 ubiquitin-like protein ligase binding
GO:0045127 N-acetylglucosamine kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006044 N-acetylglucosamine metabolic process
GO:0009254 peptidoglycan turnover
GO:0016310 phosphorylation
GO:0016925 protein sumoylation
GO:0046835 carbohydrate phosphorylation
Cellular Component
GO:0000794 condensed nuclear chromosome
GO:0005634 nucleus
GO:0005940 septin ring

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7p9p, PDBe:7p9p, PDBj:7p9p
PDBsum7p9p
PubMed
UniProtQ12306|SMT3_YEAST Ubiquitin-like protein SMT3 (Gene Name=SMT3);
R8APY9

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