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 |
||
- |