PDB Entry (1y5u)

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PDB ID: 1y5u Resolution: 1.6 Å Exp. Method: X-RAY DIFFRACTION
PMID: 17191291 DOI: 10.1002/cmdc.200600185
Protein
Protein Name: Cationic trypsin
Protein Class: HYDROLASE
Uniprot ID/ACC: P00760 (TRY1_BOVIN) Organism: Bos taurus
Gene Symbol: - Gene ID: 615026
Pocket Descriptors
Volume: 392.128 Depth: 19.5018
Hydrophobicity: 0.671053 Drug Score: 0.0674369
Pocket Similarity: Calculate
Ligand
Ligand Name:   2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL
HET ID:   TL4 PubChem:   5326927
DrugBank:   DB04793 ChEMBL:   CHEMBL1236312
Canonical SMILES:   NC(=N)c1ccc(cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1cccc(c1)C(=N)N
Standard InChI:   InChI=1S/C20H22N4O4/c21-19(22)11-4-6-13(7-5-11)27-15-9-25-18-16(10-26-17(15)18)28-14-3-1-2-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1
Molecular Formula:   C20H22N4O4 Mol. Weight:   382.4131 Heavy Atoms:   28
Charge:   0 Is Chiral:   True logP:   2.8474
HBD:   4 HBA:   8 TPSA:   136.66
#Bonds:   35 #Rotatable Bonds:   6 Shape Complexity:   0.3
Stereocomplexity:   0.2 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
Binding MOAD Kd : 220 nM