Structure of PDB 2var Chain B Binding Site BS04

Receptor Information
>2var Chain B (length=311) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDVIALGEPLIQFNSFNPGPLRFVNYFEKHVAGSELNFCIAVVRNHLSCS
LIARVGNDEFGKNIIEYSRAQGIDTSHIKVDNESFTGIYFIQRGYPIPMK
SELVYYRKGSAGSRLSPEDINENYVRNSRLVHSTGITLAISDNAKEAVIK
AFELAKSRSLDTNIRPKLWSSLEKAKETILSILKKYDIEVLITDPDDTKI
LLDVTDPDEAYRKYKELGVKVLLYKLGSKGAIAYKDNVKAFKDAYKVPVE
DPTGAGDAMAGTFVSLYLQGKDIEYSLAHGIAASTLVITVRGDNELTPTL
EDAERFLNEFK
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain2var Chain B Residue 1316 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2var The Structure of Sulfolobus Solfataricus 2-Keto-3-Deoxygluconate Kinase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K226 G228 G231 M260 S285 I289
Binding residue
(residue number reindexed from 1)		K225 G227 G230 M259 S284 I288
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G255 A256 G257 D258
Catalytic site (residue number reindexed from 1) G254 A255 G256 D257
Enzyme Commision number 2.7.1.178: 2-dehydro-3-deoxyglucono/galactono-kinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005524 ATP binding
GO:0008671 2-dehydro-3-deoxygalactonokinase activity
GO:0008673 2-dehydro-3-deoxygluconokinase activity
GO:0016301 kinase activity
Biological Process
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2var, PDBe:2var, PDBj:2var
PDBsum2var
PubMed19018105
UniProtQ97U29|KDGK_SACS2 2-dehydro-3-deoxygluconokinase/2-dehydro-3-deoxygalactonokinase (Gene Name=kdgK)

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