Structure of PDB 2dcn Chain B Binding Site BS02

Receptor Information
>2dcn Chain B (length=308) Species: 273063 (Sulfurisphaera tokodaii str. 7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKLITLGEILIEFNALSPGPLRHVSYFEKHVAGSEANYCVAFIKQGNECG
IIAKVGDDEFGYNAIEWLRGQGVDVSHMKIDPSAPTGIFFIQRHYPVPLK
SESIYYRKGSAGSKLSPEDVDEEYVKSADLVHSSGITLAISSTAKEAVYK
AFEIASNRSFDTNIRLKLWSAEEAKREILKLLSKFHLKFLITDTDDSKII
LGESDPDKAAKAFSDYAEIIVMKLGPKGAIVYYDGKKYYSSGYQVPVEDV
TGAGDALGGTFLSLYYKGFEMEKALDYAIVASTLNVMIRGDQENLPTTKD
IETFLREM
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 chain2dcn Chain B Residue 3002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2dcn Crystal structure of 2-keto-3-deoxygluconate kinase from Sulfolobus tokodaii complexed with 2-keto-6-phosphogluconate
Resolution2.25 Å
Binding residue
(original residue number in PDB)		D194 K224 G226 P227 G229 G255 S283 V287
Binding residue
(residue number reindexed from 1)		D193 K223 G225 P226 G228 G254 S282 V286
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G253 A254 G255 D256
Catalytic site (residue number reindexed from 1) G252 A253 G254 D255
Enzyme Commision number 2.7.1.45: 2-dehydro-3-deoxygluconokinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008673 2-dehydro-3-deoxygluconokinase activity
GO:0016301 kinase activity
Biological Process
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:2dcn, PDBe:2dcn, PDBj:2dcn
PDBsum2dcn
PubMed
UniProtQ96XN9|KDGK_SULTO 2-dehydro-3-deoxygluconokinase (Gene Name=kdgK)

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