5I3M
Crystal structure of the catalytic domain of MMP-12 in complex with a selective sugar-conjugated thiourea-linked carboxylate zinc-chelator water-soluble inhibitor (DC31).
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, C, D (A, B, C, D) | Macrophage metalloelastase | polymer | 159 | 17614.7 | 4 | UniProt (P39900) Pfam (PF00413) | Homo sapiens (Human) | MME,Macrophage elastase,hME,Matrix metalloproteinase-12,MMP-12 |
| 2 | DA, E, M, V (D, A, B, C) | (2S)-2-{[2-({[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamothioyl}amino)ethyl](biphenyl-4-ylsulfonyl)amino}-3-methylbutanoic acid (non-preferred name) | non-polymer | 638.8 | 4 | Chemie (67F) | Homo sapiens | ||
| 3 | EA, F, FA, G, N... (D, A, B, C) | ZINC ION | non-polymer | 65.4 | 8 | Chemie (ZN) | |||
| 4 | AA, GA, H, HA, I... (C, D, A, B) | CALCIUM ION | non-polymer | 40.1 | 12 | Chemie (CA) | |||
| 5 | JA, K (D, A) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 2 | Chemie (DMS) | |||
| 6 | L, S (A, B) | S-1,2-PROPANEDIOL | non-polymer | 76.1 | 2 | Chemie (PGO) | |||
| 7 | CA, T, U (C, B) | 1,4-DIETHYLENE DIOXIDE | non-polymer | 88.1 | 3 | Chemie (DIO) | |||
| 8 | BA (C) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 1 | Chemie (EDO) | |||
| 9 | KA, LA, MA, NA (A, B, C, D) | water | water | 18.0 | 430 | Chemie (HOH) |
Sequence modifications
A, B, C, D: 106 - 263 (UniProt: P39900)
| PDB | External Database | Details |
|---|---|---|
| Met 105 | - | initiating methionine |
| Asp 171 | Phe 171 | engineered mutation |
| Gln 219 | Glu 219 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 70458.7 | |
| Non-Polymers* | Number of molecules | 32 |
| Total formula weight | 4194.1 | |
| All* | Total formula weight | 74652.8 |
