MolNFT v1 · #85723 · protein
Rat ldha in complex with 2-((4-(2-((3-((2-methyl-1,3-benzothiazol-6- YL)AMINO)3-oxo-PROPYL)CARBAMOYLAMINO)ETHOXY) phenyl) methylpropanedioic acid
4AL4 · L-lactate dehydrogenase a chain: “Rat ldha in complex with 2-((4-(2-((3-((2-methyl-1,3-benzothiazol-6…”. X-ray diffraction, 1 ligand (W7E), 20 pockets (best druggability 0.89). MolNFT v1 #85723 on GenesisL1: 3D structure, binding…
- PDB
- 4AL4
- Type
- protein
- Length
- 1,320 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- L-lactate dehydrogenase a chain
- EC
- 1.1.1.27
- UniProt
- P04642
- Ligands
- W7E
- Pockets
- 20 · best druggability 0.89
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | L-lactate dehydrogenase a chain (EC 1.1.1.27) | protein | 330 | 45% helix, 19% strand | P04642 |
Ligands and binding sites
- W7E · 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid · ligand · 7 copies · chains A, B, C, D
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 986 | 0.89 | 0.91 | 108 | empty |
| 2 | 242 | 0.70 | 0.86 | 39 | W7E |
| 3 | 239 | 0.70 | 0.86 | 38 | W7E |
| 4 | 221 | 0.70 | 0.86 | 39 | W7E |
| 5 | 239 | 0.70 | 0.85 | 39 | W7E |
Interfaces
6 interfaces between chains.
- C–D · 2914 Ų buried · 29 hydrogen bonds · protein-protein
- A–B · 2885 Ų buried · 25 hydrogen bonds · protein-protein
- B–D · 1650 Ų buried · 22 hydrogen bonds · protein-protein
- A–C · 1617 Ų buried · 24 hydrogen bonds · protein-protein
- B–C · 972 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4AL4 · rat LDHA in complex with 2-((4-(2-((3-((2-methyl-1,3-benzothiazol-6… · the same entry in another collection · chain A against A, TM-score 1.00
- P04642 · AlphaFold monomer V2.0 prediction for L-lactate dehydrogenase a chain (P04642) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P04642
- Elsewhere: RCSB PDB 4AL4 · PDBe 4AL4 · UniProt P04642
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