Structure of PDB 4lrz Chain C Binding Site BS01

Receptor Information
>4lrz Chain C (length=211) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSSLSRTQIVNWLTRCGDIFSTESEYLTGLDREIGDADHGLNMNRGFSKV
VEKLPAIADKDIGFILKNTGMTLLSSVGGASGPLFGTFFIRAAQATQARQ
SLTLEELYQMFRDGADGVISRGKAEPGDKTMCDVWVPVVESLRQSSEQNL
SVPVALEAASSIAESAAQSTITMQARKGRASYLGERSIGHQDPGATSVMF
MMQMLALAAKE
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 chain4lrz Chain C Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lrz Coiled-Coil Helix Rotation Selects Repressing or Activating State of Transcriptional Regulator DhaR.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		D30 D35 D37 H38 G78 A79 S80 L83 G121 T129 M130 G177 R178 D191 G193
Binding residue
(residue number reindexed from 1)		D31 D36 D38 H39 G79 A80 S81 L84 G122 T130 M131 G178 R179 D192 G194
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:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016740 transferase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0043531 ADP binding
GO:0046872 metal ion binding
GO:0047324 phosphoenolpyruvate-glycerone phosphotransferase activity
Biological Process
GO:0006071 glycerol metabolic process
GO:0006090 pyruvate metabolic process
GO:0016310 phosphorylation
GO:0019563 glycerol catabolic process
GO:0046835 carbohydrate phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:1990234 transferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4lrz, PDBe:4lrz, PDBj:4lrz
PDBsum4lrz
PubMed24440518
UniProtP76014|DHAL_ECOLI PEP-dependent dihydroxyacetone kinase, ADP-binding subunit DhaL (Gene Name=dhaL)

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