6YG2
Crystal structure of MKK7 (MAP2K7) in complex with ibrutnib, with covalent and allosteric binding modes
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Dual specificity mitogen-activated protein kinase kinase 7 | polymer | 307 | 34944.6 | 1 | UniProt (O14733) Pfam (PF00069) | Homo sapiens (Human) | MAPKK 7,JNK-activating kinase 2,MAPK/ERK kinase 7,MEK 7,Stress-activated protein kinase kinase 4,SAPKK4,c-Jun N-terminal kinase kinase 2,JNKK 2 |
| 2 | B, C, D, E, F... (A) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 8 | Chemie (EDO) | |||
| 3 | J, K, L, M (A) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 4 | Chemie (DMS) | |||
| 4 | N (A) | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one | non-polymer | 440.5 | 1 | Chemie (1E8) | |||
| 5 | O (A) | 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one | non-polymer | 442.5 | 1 | Chemie (8E8) | |||
| 6 | P (A) | water | water | 18.0 | 182 | Chemie (HOH) |
Sequence modifications
A: 116 - 421 (UniProt: O14733)
| PDB | External Database | Details |
|---|---|---|
| Ser 115 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 34944.6 | |
| Non-Polymers* | Number of molecules | 14 |
| Total formula weight | 1692.1 | |
| All* | Total formula weight | 36636.7 |
