Structure of PDB 2cgj Chain A Binding Site BS02

Receptor Information
>2cgj Chain A (length=479) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TFRNCVAVDLGASSGRVMLARYERECRSLTLREIHRFNNGLHSQNGYVTW
DVDSLESAIRLGLNKVCAAGIAIDSIGIDTWGVDFVLLDQQGQRVGLPVA
YRDSRTNGLMAQAQQQLGKRDIYQRSGIQFLPFNTLYQLRALTEQQPELI
PHIAHALLMPDYFSYRLTGKMNWEYTNATTTQLVNINSDDWDESLLAWSG
ANKAWFGRPTHPGNVIGHWICPQGNEIPVVAVASHDTASAVIASPLNGSR
AAYLSSGTWSLMGFESQTPFTNDTALAANITNEGGAEGRYRVLKNIMGLW
LLQRVLQERQINDLPALIAATQALPACRFIINPNDDRFINPDEMCSEIQA
ACREMAQPIPESDAELARCIFDSLALLYADVLHELAQLRGEDFSQLHIVG
GGCQNTLLNQLCADACGIRVIAGPVEASTLGNIGIQLMTLDELNNVDDFR
QVVSTTANLTTFTPNPDSEIAHYVALIHS
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 chain2cgj Chain A Residue 1482 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cgj Structure and Reaction Mechanism of L-Rhamnulose Kinase from Escherichia Coli.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		S14 G258 T259 Q304 L315 G402 Q405 N406
Binding residue
(residue number reindexed from 1)		S13 G257 T258 Q303 L314 G401 Q404 N405
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.5: rhamnulokinase.
Gene Ontology
Molecular Function
GO:0004370 glycerol kinase activity
GO:0005524 ATP binding
GO:0008993 rhamnulokinase activity
GO:0016301 kinase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006071 glycerol metabolic process
GO:0016310 phosphorylation
GO:0019299 rhamnose metabolic process
GO:0019301 rhamnose catabolic process
GO:0046835 carbohydrate phosphorylation
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:2cgj, PDBe:2cgj, PDBj:2cgj
PDBsum2cgj
PubMed16674975
UniProtP32171|RHAB_ECOLI L-Rhamnulokinase (Gene Name=rhaB)

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