3VFE
Virtual Screening and X-Ray Crystallography for Human Kallikrein 6 Inhibitors with an Amidinothiophene P1 Group
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Kallikrein-6 | polymer | 223 | 24417.7 | 1 | UniProt (Q92876) Pfam (PF00089) | Homo sapiens (human) | Neurosin, Protease M, SP59, Serine protease 18, Serine protease 9, Zyme |
| 2 | B (A) | 4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thiophen-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide | non-polymer | 554.7 | 1 | Chemie (0HL) | |||
| 3 | C (A) | water | water | 18.0 | 154 | Chemie (HOH) |
Sequence modifications
A: 16 - 245 (UniProt: Q92876)
| PDB | External Database | Details |
|---|---|---|
| Gly 74 | Arg 78 | engineered mutation |
| Gln 76 | Arg 80 | engineered mutation |
| Gln 132 | Asn 134 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 24417.7 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 554.7 | |
| All* | Total formula weight | 24972.4 |
