PDB Entry (1p11)
PDB ID: 1p11 Resolution: 1.93 Å Exp. Method: X-RAY DIFFRACTION
PMID: 1998685 DOI: 10.1021/bi00222a032
Protein
Protein Name: Subtilisin Carlsberg
Uniprot ID/ACC: P00780 (SUBC_BACLI) Organism: Bacillus licheniformis
Gene Symbol: subC Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   Boc-Ala-Ala-Pro-(OPh)Pval-Lac-Ala-OMe
Canonical SMILES:   CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)[P@@](=O)(O[C@@H](C)C(=O)N[C@@H](C)C(O)=O)Oc1ccccc1
Standard InChI:   InChI=1S/C32H50N5O11P/c1-18(2)28(49(45,48-23-14-11-10-12-15-23)47-22(6)26(39)34-21(5)30(42)43)36-27(40)24-16-13-17-37(24)29(41)20(4)33-25(38)19(3)35-31(44)46-32(7,8)9/h10-12,14-15,18-22,24,28H,13,16-17H2,1-9H3,(H,33,38)(H,34,39)(H,35,44)(H,36,40)(H,42,43)/t19-,20-,21-,22-,24-,28+,49+/m0/s1
HET Code:   PVA PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C32H50N5O11P Mol. Weight:   711.32446 logP:   2.7601
HBD:   5 HBA:   10
#Rotatable Bonds:   15 TPSA:   218.77
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Phosphorylation SER 195 B None - Phosphonate
Binding Affinity
-