MolNFT v1 · #23651 · protein
Transition state analog complex of muscle creatine kinase (R134K) mutant
1U6R · Creatine kinase, M chain: “Transition state analog complex of muscle creatine kinase (R134K) mutant”. X-ray diffraction, 4 ligands (ADP, IOM, MG), 9 pockets (best druggability 0.83). MolNFT v1 #23651 on GenesisL1: 3D structure…
- PDB
- 1U6R
- Type
- protein
- Length
- 760 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Creatine kinase, M chain
- EC
- 2.7.3.2
- UniProt
- P00563
- Ligands
- ADP, IOM, MG, NO3
- Pockets
- 9 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Creatine kinase, M chain (EC 2.7.3.2) | protein | 380 | 38% helix, 16% strand | P00563 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- IOM · (diaminomethyl-methyl-amino)-acetic acid · ligand · chains B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- NO3 · Nitrate ion · ion · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 393 | 0.83 | 0.91 | 57 | MG, NO3, ADP, IOM |
| 2 | 773 | 0.71 | 0.77 | 66 | MG, ADP |
| 3 | 62 | 0.70 | 0.97 | 25 | empty |
| 4 | 52 | 0.64 | 0.94 | 22 | empty |
| 5 | 346 | 0.62 | 0.78 | 45 | empty |
Interfaces
1 interface between chains.
- A–B · 1997 Ų buried · 44 hydrogen bonds · protein-protein
Compared structures
- 1U6R · Transition state analog complex of muscle creatine kinase (R134K) mutant · the same entry in another collection · chain A against A, TM-score 1.00
- P00563 · AlphaFold monomer V2.0 prediction for creatine kinase M-type (P00563) · a predicted model of the same protein · chain A against A, TM-score 0.94
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P00563
- Elsewhere: RCSB PDB 1U6R · PDBe 1U6R · UniProt P00563
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