MolNFT v1 · #129743 · protein
Mrck beta in complex with bdp-00009066
5OTF · SERINE/THREONINE-protein kinase mrck beta: “Mrck beta in complex with bdp-00009066”. X-ray diffraction, 2 ligands (AQ5, CL), 7 pockets (best druggability 0.74). MolNFT v1 #129743 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 5OTF
- Type
- protein
- Length
- 411 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase mrck beta
- EC
- 2.7.11.1
- UniProt
- Q9Y5S2
- Ligands
- AQ5, CL
- Pockets
- 7 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase mrck beta (EC 2.7.11.1) | protein | 411 | 41% helix, 13% strand | Q9Y5S2 |
Ligands and binding sites
- AQ5 · (6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane · ligand · chains A
- CL · Chloride ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 261 | 0.74 | 0.87 | 29 | AQ5 |
| 2 | 312 | 0.61 | 0.79 | 43 | EDO |
| 3 | 63 | 0.33 | 0.77 | 12 | empty |
| 4 | 85 | 0.30 | 0.72 | 20 | empty |
| 5 | 64 | 0.29 | 0.74 | 18 | empty |
Compared structures
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 Q9Y5S2
- Elsewhere: RCSB PDB 5OTF · PDBe 5OTF · UniProt Q9Y5S2
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