MolNFT v1 · #33457 · protein
Catechol-O-methyltransferase in complex with an inhibitor
2CL5 · Catechol O-methyltransferase: “Catechol-O-methyltransferase in complex with an inhibitor”. X-ray diffraction, 3 ligands (SAM, BIE, MG), 2 pockets (best druggability 0.81). MolNFT v1 #33457 on GenesisL1: 3D structure, binding sites…
- PDB
- 2CL5
- Type
- protein
- Length
- 428 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Catechol O-methyltransferase
- EC
- 2.1.1.6
- UniProt
- P22734
- Ligands
- SAM, BIE, MG
- Pockets
- 2 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Catechol O-methyltransferase (EC 2.1.1.6) | protein | 214 | 48% helix, 23% strand | P22734 |
| B | Catechol O-methyltransferase (EC 2.1.1.6) | protein | 214 | 46% helix, 23% strand | P22734 |
Ligands and binding sites
- SAM · S-adenosylmethionine · ligand · 2 copies · chains A, B
- BIE · (3,4-dihydroxy-2-nitrophenyl)(phenyl)methanone · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- BU3 · (R,R)-2,3-butanediol · additive · 3 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1050 | 0.81 | 0.82 | 97 | MG, SAM, BIE, BU3, MES |
| 2 | 65 | 0.29 | 0.74 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 443 Ų buried · 3 hydrogen bonds · protein-protein
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 P22734
- Elsewhere: RCSB PDB 2CL5 · PDBe 2CL5 · UniProt P22734
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