Structure of PDB 2dcn Chain E Binding Site BS01

Receptor Information
>2dcn Chain E (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 IDCKP
InChIInChI=1S/C6H11O10P/c7-3-2(1-15-17(12,13)14)16-6(11,4(3)8)5(9)10/h2-4,7-8,11H,1H2,(H,9,10)(H2,12,13,14)/t2-,3-,4-,6-/m1/s1
InChIKeyLXQWHMQOSMCJIZ-ZGEUXELVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C@H]1[C@@H](O)[C@@](O)(O[C@@H]1CO[P](O)(O)=O)C(O)=O
CACTVS 3.385O[CH]1[CH](O)[C](O)(O[CH]1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C(C1C(C(C(O1)(C(=O)O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 2.0.6C([C@@H]1[C@H]([C@H]([C@@](O1)(C(=O)O)O)O)O)OP(=O)(O)O
FormulaC6 H11 O10 P
Name6-O-phosphono-beta-D-psicofuranosonic acid;
(2R,3R,4S,5R)-2,3,4-TRIHYDROXY-5-[(PHOSPHONATOOXY)METHYL]TETRAHYDROFURAN-2-CARBOXYLIC ACID;
2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM;
6-O-phosphono-beta-D-psicosonic acid;
6-O-phosphono-D-psicosonic acid;
6-O-phosphono-psicosonic acid
ChEMBL
DrugBankDB04663
ZINCZINC000012504457
PDB chain2dcn Chain E Residue 2005 [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)		G34 S35 F90 Y106 R108 I137 R166 G253 D256 D292
Binding residue
(residue number reindexed from 1)		G33 S34 F89 Y105 R107 I136 R165 G252 D255 D291
Annotation score1
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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