MolNFT v1 · #48913 · protein
Crystal structure of alcaligenes faecalis aadh in complex with P- chlorobenzylamine.
2Q7Q · Aralkylamine dehydrogenase light chain: “Crystal structure of alcaligenes faecalis aadh in complex with P- chlorobenzylamine.”. X-ray diffraction, 1 ligand (C2B), 9 pockets (best druggability 0.77). MolNFT v1 #48913 on GenesisL1: 3D…
- PDB
- 2Q7Q
- Type
- protein
- Length
- 945 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aralkylamine dehydrogenase light chain; Aralkylamine dehydrogenase heavy chain
- EC
- 1.4.99.4
- UniProt
- P84887, P84888
- Ligands
- C2B
- Pockets
- 9 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 8% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| D | Aralkylamine dehydrogenase light chain (EC 1.4.99.4) | protein | 109 | 8% helix, 34% strand | P84887 |
| H | Aralkylamine dehydrogenase light chain (EC 1.4.99.4) | protein | 122 | 18% helix, 34% strand | P84887 |
| A | Aralkylamine dehydrogenase heavy chain (EC 1.4.99.4) | protein | 356 | 6% helix, 49% strand | P84888 |
| B | Aralkylamine dehydrogenase heavy chain (EC 1.4.99.4) | protein | 358 | 6% helix, 48% strand | P84888 |
Ligands and binding sites
- C2B · 1-(4-chlorophenyl)methanamine · ligand · 2 copies · chains D, B, H, A
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 | 501 | 0.77 | 0.85 | 39 | empty |
| 2 | 523 | 0.76 | 0.84 | 40 | empty |
| 3 | 51 | 0.68 | 0.97 | 20 | empty |
| 4 | 52 | 0.68 | 0.96 | 17 | C2B |
| 5 | 180 | 0.62 | 0.84 | 34 | C2B |
Interfaces
5 interfaces between chains.
- H–A · 1405 Ų buried · 25 hydrogen bonds · protein-protein
- D–B · 1387 Ų buried · 27 hydrogen bonds · protein-protein
- H–B · 970 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 930 Ų buried · 19 hydrogen bonds · protein-protein
- D–A · 678 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide, 2 modified (disulfide, cofactor).
Compared structures
- 2Q7Q · Crystal structure of Alcaligenes faecalis AADH in complex with p-chlorobenzylamine. · the same entry in another collection · chain B against B, TM-score 1.00
- P84887 · AlphaFold monomer V2.0 prediction for aralkylamine dehydrogenase light chain (P84887) · a predicted model of the same protein · chain D against A, TM-score 1.00
- P84888 · AlphaFold monomer V2.0 prediction for aralkylamine dehydrogenase heavy chain (P84888) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P84887
- Every structure of UniProt P84888
- Elsewhere: RCSB PDB 2Q7Q · PDBe 2Q7Q · UniProt P84887 · UniProt P84888
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