Structure of PDB 2jgv Chain D Binding Site BS01

Receptor Information
>2jgv Chain D (length=310) Species: 93061 (Staphylococcus aureus subsp. aureus NCTC 8325) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMILTLTLNPSVDISYPLTALKLDDVNRVQEVSKTAGGKGLNVTRVLAQV
GEPVLASGFIGGELGQFIAKKLDHADIKHAFYNIKGETRNCIAILHEGQQ
TEILEQGPEIDNQEAAGFIKHFEQLLEKVEAVAISGSLPKGLNQDYYAQI
IERCQNKGVPVILDCSGATLQTVLENPYKPTVIKPNISELYQLLNQPLDE
SLESLKQAVSQPLFEGIEWIIVSLGAQGAFAKHNHTFYRVNIPTISVLNP
VGSGDSTVAGITSAILNHENDHDLLKKANTLGMLNAQEAQTGYVNLNNYD
DLFNQIEVLV
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 chain2jgv Chain D Residue 1311 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2jgv Structures of Staphylococcus Aureus D-Tagatose-6-Phosphate Kinase Implicate Domain Motions in Specificity and Mechanism.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G224 I244 V246 S252 G253 T256 N278 G281 M282
Binding residue
(residue number reindexed from 1)		G225 I245 V247 S253 G254 T257 N279 G282 M283
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G251 S252 G253 D254
Catalytic site (residue number reindexed from 1) G252 S253 G254 D255
Enzyme Commision number 2.7.1.144: tagatose-6-phosphate kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008443 phosphofructokinase activity
GO:0009024 tagatose-6-phosphate kinase activity
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0016773 phosphotransferase activity, alcohol group as acceptor
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005988 lactose metabolic process
GO:0016310 phosphorylation
GO:0019512 lactose catabolic process via tagatose-6-phosphate
GO:0046835 carbohydrate phosphorylation
GO:2001059 D-tagatose 6-phosphate catabolic process
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2jgv, PDBe:2jgv, PDBj:2jgv
PDBsum2jgv
PubMed17459874
UniProtP0A0B9|LACC_STAA8 Tagatose-6-phosphate kinase (Gene Name=lacC)

[Back to BioLiP]