Structure of PDB 3cr3 Chain A Binding Site BS03

Receptor Information
>3cr3 Chain A (length=192) Species: 272623 (Lactococcus lactis subsp. lactis Il1403) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLTIDTTIEWLGKFNEKIQENKAYLSELDGPIGDGDHGANMARGMSETMK
ALEVSNFGNVSEIFKKVAMTLMSKVGGASGPLYGSAFLAMSKTAIETLDT
SELIYAGLEAIQKRGKAQVGEKTMVDIWSAFLNDLQTDSASKDNLEKVVK
ASAGLLATKGRASYLGERSIGHIDPGTQSSAYLFETLLEVVA
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 chain3cr3 Chain A Residue 1211 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cr3 X-ray Structures of the Three Lactococcus lactis Dihydroxyacetone Kinase Subunits and of a Transient Intersubunit Complex.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D29 D34 D36 H37 N40 G77 A78 S79 L82 G115 A117 T123 D174 P175 G176
Binding residue
(residue number reindexed from 1)		D29 D34 D36 H37 N40 G77 A78 S79 L82 G115 A117 T123 D174 P175 G176
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.121: phosphoenolpyruvate--glycerone phosphotransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004371 glycerone kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0046872 metal ion binding
GO:0047324 phosphoenolpyruvate-glycerone phosphotransferase activity
Biological Process
GO:0006071 glycerol metabolic process
GO:0016310 phosphorylation
GO:0019563 glycerol catabolic process
Cellular Component
GO:0005737 cytoplasm
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:3cr3, PDBe:3cr3, PDBj:3cr3
PDBsum3cr3
PubMed18957416
UniProtQ9CIV7|DHAL_LACLA PTS-dependent dihydroxyacetone kinase, ADP-binding subunit DhaL (Gene Name=dhaL)

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