Structure of PDB 2var Chain B Binding Site BS03

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 IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain2var Chain B Residue 1315 [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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PDB2var The Structure of Sulfolobus Solfataricus 2-Keto-3-Deoxygluconate Kinase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R166 G228 S229 G231 A245 G255 A256 G257 D258 M260 S285 I289
Binding residue
(residue number reindexed from 1)		R165 G227 S228 G230 A244 G254 A255 G256 D257 M259 S284 I288
Annotation score3
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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