PDB Entry (1q0n)

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PDB ID: 1q0n Resolution: 1.25 Å Exp. Method: X-RAY DIFFRACTION
PMID: 11080626 DOI: None
Protein
Protein Name: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
Protein Class: TRANSFERASE
Uniprot ID/ACC: P26281 (HPPK_ECOLI) Organism: Escherichia coli
Gene Symbol: - Gene ID: 948792
Pocket Descriptors
Volume: 890.24 Depth: 17.8751
Hydrophobicity: 0.664706 Drug Score: 0.770723
Pocket Similarity: Calculate
Ligand
Ligand Name:   2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE
HET ID:   PH2 PubChem:   135398568
DrugBank:   DB02119 ChEMBL:   CHEMBL1233322
Canonical SMILES:   Nc1nc2NCC(=Nc2c(=O)[nH]1)CO
Standard InChI:   InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)
Molecular Formula:   C7H9N5O2 Mol. Weight:   195.17867 Heavy Atoms:   14
Charge:   0 Is Chiral:   False logP:   -1.0028
HBD:   4 HBA:   6 TPSA:   116.39
#Bonds:   16 #Rotatable Bonds:   1 Shape Complexity:   0.2857143
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-