PDB Entry (6n9j)
PDB ID: 6n9j Resolution: 2.17 Å Exp. Method: X-RAY DIFFRACTION
PMID: 30835452 DOI: 10.1021/acs.biochem.9b00098
Protein
Protein Name: Clostripain-related protein
Uniprot ID/ACC: Q8A866 (Q8A866_BACTN) Organism: Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC 10582 / E50 / VPI-5482)
Gene Symbol: BT_1308 Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   Ac-VLTK-AOMK
Canonical SMILES:   CC(C)C[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)COC(=O)c1c(C)cccc1C
Standard InChI:   InChI=1S/C33H53N5O8/c1-18(2)16-25(37-31(43)28(19(3)4)35-23(8)40)30(42)38-29(22(7)39)32(44)36-24(14-9-10-15-34)26(41)17-46-33(45)27-20(5)12-11-13-21(27)6/h11-13,18-19,22,24-25,28-29,39H,9-10,14-17,34H2,1-8H3,(H,35,40)(H,36,44)(H,37,43)(H,38,42)/t22-,24+,25+,28+,29+/m1/s1
HET Code:   CKC PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C33H53N5O8 Mol. Weight:   647.3894 logP:   1.20034
HBD:   6 HBA:   9
#Rotatable Bonds:   19 TPSA:   206.02
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aliphatic Subsititution CYS 183 A 13.14 14.46 Acyloxymethyl Carbonyl
Binding Affinity
-