PDB Entry (1tmm)

Download

Visualizer: MichelaNGLo

PDB ID: 1tmm Resolution: 1.25 Å Exp. Method: X-RAY DIFFRACTION
PMID: 15952765 DOI: 10.1021/bi0503495
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: 572.096 Depth: 18.7541
Hydrophobicity: 0.682759 Drug Score: 0.358237
Pocket Similarity: Calculate
Ligand
Ligand Name:   6-HYDROXYMETHYLPTERIN
HET ID:   HHR PubChem:   135415975
DrugBank:   DB03197 ChEMBL:   CHEMBL101541
Canonical SMILES:   OCc1cnc2c(n1)c(=O)[nH]c(n2)N
Standard InChI:   InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)
Molecular Formula:   C7H7N5O2 Mol. Weight:   193.16278 Heavy Atoms:   14
Charge:   0 Is Chiral:   False logP:   -0.6312
HBD:   3 HBA:   6 TPSA:   117.78
#Bonds:   16 #Rotatable Bonds:   1 Shape Complexity:   0.14285715
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
Binding MOAD Kd : 1100 nM