MolNFT v1 · #66896 · protein
Crystal structure of sulfolobus solfataricus ADH(SSADH) double mutant (W95L,N249Y)
3I4C · NAD-dependent alcohol dehydrogenase: “Crystal structure of sulfolobus solfataricus ADH(SSADH) double mutant (W95L,N249Y)”. X-ray diffraction, 1 ligand (ZN), 20 pockets (best druggability 0.78). MolNFT v1 #66896 on GenesisL1: 3D…
- PDB
- 3I4C
- Type
- protein
- Length
- 1,948 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NAD-dependent alcohol dehydrogenase
- EC
- 1.1.1.1
- UniProt
- P39462
- Ligands
- ZN
- Pockets
- 20 · best druggability 0.78
Structure
x-ray diffraction · 6 distinct chains · 32% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NAD-dependent alcohol dehydrogenase (EC 1.1.1.1) | protein | 340 | 31% helix, 29% strand | P39462 |
| B | NAD-dependent alcohol dehydrogenase (EC 1.1.1.1) | protein | 312 | 33% helix, 29% strand | P39462 |
| C | NAD-dependent alcohol dehydrogenase (EC 1.1.1.1) | protein | 316 | 31% helix, 29% strand | P39462 |
| D | NAD-dependent alcohol dehydrogenase (EC 1.1.1.1) | protein | 327 | 32% helix, 29% strand | P39462 |
| E | NAD-dependent alcohol dehydrogenase (EC 1.1.1.1) | protein | 319 | 33% helix, 29% strand | P39462 |
| H | NAD-dependent alcohol dehydrogenase (EC 1.1.1.1) | protein | 334 | 32% helix, 28% strand | P39462 |
Ligands and binding sites
- ZN · Zinc ion · metal · 12 copies · chains A, B, C, D, E, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1019 | 0.78 | 0.80 | 111 | empty |
| 2 | 1053 | 0.77 | 0.79 | 116 | empty |
| 3 | 719 | 0.74 | 0.80 | 53 | empty |
| 4 | 624 | 0.74 | 0.80 | 67 | empty |
| 5 | 745 | 0.73 | 0.79 | 77 | empty |
Interfaces
11 interfaces between chains.
- C–D · 1823 Ų buried · 42 hydrogen bonds · protein-protein
- A–B · 1781 Ų buried · 39 hydrogen bonds · protein-protein
- E–H · 725 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 722 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 705 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 3I4C · Crystal structure of Sulfolobus Solfataricus ADH(SsADH) double mutant (W95L,N249Y) · the same entry in another collection · chain H against H, TM-score 1.00
- P39462 · AlphaFold monomer V2.0 prediction for NAD-dependent alcohol dehydrogenase (P39462) · a predicted model of the same protein · chain E 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 P39462
- Elsewhere: RCSB PDB 3I4C · PDBe 3I4C · UniProt P39462
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