Structure of PDB 2jg1 Chain D Binding Site BS01

Receptor Information
>2jg1 Chain D (length=313) 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]
GSHMILTLTLNPSVDISYPLTALKLDDVNRVQEVSKTAGGKGLNVTRVLA
QVGEPVLASGFIGGELGQFIAKKLDHADIKHAFYNIKGETRNCIAILHEG
QQTEILEQGPEIDNQEAAGFIKHFEQMMEKVEAVAISGSLPKGLNQDYYA
QIIERCQNKGVPVILDCSGATLQTVLENPYKPTVIKPNISELYQLLNQPL
DESLESLKQAVSQPLFEGIEWIIVSLGAQGAFAKHNHTFYRVNIPTISVL
NPVGSGDSTVAGITSAILNHENDHDLLKKANTLGMLNAQEAQTGYVNLNN
YDDLFNQIEVLEV
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 chain2jg1 Chain D Residue 1312 [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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PDB2jg1 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)		K38 N185 S222 G224 A225 G227 I241 I244 V246 V250 G251 S252 G253 D254 T256 N278 G281 M282
Binding residue
(residue number reindexed from 1)		K41 N188 S225 G227 A228 G230 I244 I247 V249 V253 G254 S255 G256 D257 T259 N281 G284 M285
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G251 S252 G253 D254
Catalytic site (residue number reindexed from 1) G254 S255 G256 D257
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2jg1, PDBe:2jg1, PDBj:2jg1
PDBsum2jg1
PubMed17459874
UniProtP0A0B9|LACC_STAA8 Tagatose-6-phosphate kinase (Gene Name=lacC)

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