Structure of PDB 2e2p Chain A Binding Site BS01

Receptor Information
>2e2p Chain A (length=298) Species: 111955 (Sulfurisphaera tokodaii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMIIVGVDAGGTKTKAVAYDCEGNFIGEGSSGPGNYHNVGLTRAIENIKE
AVKIAAKGEADVVGMGVAGLDSKFDWENFTPLASLIAPKVIIQHDGVIAL
FAETLGEPGVVVIAGTGSVVEGYNGKEFLRVGGRGWLLSDDGSAYWVGRK
ALRKVLKMMDGLENKTILYNKVLKTINVKDLDELVMWSYTSSCQIDLVAS
IAKAVDEAANEGDTVAMDILKQGAELLASQAVYLARKIGTNKVYLKGGMF
RSNIYHKFFTLYLEKEGIISDLGKRSPEIGAVILAYKEVGCDIKKLIS
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 chain2e2p Chain A Residue 600 [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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PDB2e2p Crystal structures of an ATP-dependent hexokinase with broad substrate specificity from the hyperthermophilic archaeon Sulfolobus tokodaii.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G115 T116 A199 A202 K203 D206 G248 R251
Binding residue
(residue number reindexed from 1)		G115 T116 A199 A202 K203 D206 G248 R251
Annotation score5
Binding affinityMOAD: Ki=18uM
PDBbind-CN: -logKd/Ki=4.74,Ki=18uM
Enzymatic activity
Enzyme Commision number 2.7.1.1: hexokinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004396 hexokinase activity
GO:0016740 transferase activity
Biological Process
GO:0046835 carbohydrate phosphorylation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2e2p, PDBe:2e2p, PDBj:2e2p
PDBsum2e2p
PubMed17229727
UniProtQ96Y14

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