Structure of PDB 2q2r Chain B Binding Site BS02

Receptor Information
>2q2r Chain B (length=370) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APAGSHMNIKELSLHELCEELKTPAWNAPLTFVGDVGGTSARMGFVREGK
NDSVHACVTRYSMKRKDITEIIEFFNEIIELMPASVMKRVKAGVINVPGP
VTGGAVGGPFNNLKGIARLSDYPKALFPPGHSAILNDLEAGGFGVLAVSD
AHVFSEYFGVMWEGTQWRTCEQEPAGSVIGRGRCLVLAPGTGLGSSLIYY
NPQHIVVPLELGSQTLPMRKDIDYIQTLHAELKLFPNYENMVSGAGLEFH
YRQVVRGSRPPCSAGEIAKLASEGDANACKAMKKYHEYLMRVGSEASMAL
LPLTIVLVGDNIVNNAFFYRNPQNLKEMHHEALNHEMERFGFQSRVSYLR
QKKLLNLNLMGCYRCGLDLS
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2q2r Chain B Residue 2001 [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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PDB2q2r The Crystal Structure of Trypanosoma cruzi Glucokinase Reveals Features Determining Oligomerization and Anomer Specificity of Hexose-phosphorylating Enzymes.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G184 T185 A261 A265 N308 N312
Binding residue
(residue number reindexed from 1)		G190 T191 A264 A268 N311 N315
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.2: glucokinase.
Gene Ontology
Molecular Function
GO:0004340 glucokinase activity
GO:0005524 ATP binding
GO:0005536 D-glucose binding
Biological Process
GO:0006096 glycolytic process
GO:0051156 glucose 6-phosphate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2q2r, PDBe:2q2r, PDBj:2q2r
PDBsum2q2r
PubMed17761195
UniProtQ4E4E1

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