MolNFT v1 · #72759 · protein
Crystal structures and enzymatic mechanisms of a populus tomentosa 4- COUMARATE:COA ligase
3NI2 · 4-COUMARATE:COA ligase: “Crystal structures and enzymatic mechanisms of a populus tomentosa 4- COUMARATE:COA ligase”. X-ray diffraction, 1 ligand (AYL), 2 pockets (best druggability 0.82). MolNFT v1 #72759 on GenesisL1: 3D…
- PDB
- 3NI2
- Type
- protein
- Length
- 528 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-COUMARATE:COA ligase
- EC
- 6.2.1.12
- UniProt
- Q941M3
- Ligands
- AYL
- Pockets
- 2 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-COUMARATE:COA ligase (EC 6.2.1.12) | protein | 528 | 31% helix, 25% strand | Q941M3 |
Ligands and binding sites
- AYL · 5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine · ligand · chains A
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 3 copies · chains A
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 | 1110 | 0.82 | 0.83 | 123 | AYL, EPE |
| 2 | 67 | 0.27 | 0.73 | 17 | empty |
Compared structures
- 3NI2 · Crystal structures and enzymatic mechanisms of a Populus tomentosa 4-coumarate:CoA ligase · the same entry in another collection · chain A against A, TM-score 1.00
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 Q941M3
- Elsewhere: RCSB PDB 3NI2 · PDBe 3NI2 · UniProt Q941M3
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