MolNFT v1 · #151541 · protein
Pentafunctional arom complex from chaetomium thermophilum
6HQV · Pentafunctional arom polypeptide: “Pentafunctional arom complex from chaetomium thermophilum”. X-ray diffraction, 6 ligands (SKM, NAD, GLU), 20 pockets (best druggability 0.80). MolNFT v1 #151541 on GenesisL1: 3D structure, binding…
- PDB
- 6HQV
- Type
- protein
- Length
- 3,091 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pentafunctional arom polypeptide
- EC
- 4.2.1.10, 2.7.1.71, 4.2.3.4, 2.5.1.19, 1.1.1.25
- UniProt
- G0S061
- Ligands
- SKM, NAD, GLU, 3DS, ZN, PO4
- Pockets
- 20 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pentafunctional arom polypeptide (EC 4.2.1.10, 2.7.1.71, 4.2.3.4, 2.5.1.19, 1.1.1.25) | protein | 1555 | 42% helix, 19% strand | G0S061 |
| B | Pentafunctional arom polypeptide (EC 4.2.1.10, 2.7.1.71, 4.2.3.4, 2.5.1.19, 1.1.1.25) | protein | 1536 | 42% helix, 19% strand | G0S061 |
Ligands and binding sites
- SKM · (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid · ligand · 6 copies · chains A, B
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- GLU · Glutamic acid · ligand · 2 copies · chains A, B
- 3DS · (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1009 | 0.80 | 0.81 | 96 | empty |
| 2 | 571 | 0.79 | 0.85 | 64 | NAD, GLU, PO4 |
| 3 | 574 | 0.78 | 0.85 | 63 | NAD, GLU, PO4 |
| 4 | 1043 | 0.77 | 0.79 | 111 | SKM, PO4 |
| 5 | 1048 | 0.77 | 0.79 | 109 | SKM, PO4 |
Interfaces
1 interface between chains.
- A–B · 2600 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 75 modified, 2 covalent (engineered, covalent ligand).
Compared structures
- 6HQV · Pentafunctional AROM Complex from Chaetomium thermophilum · the same entry in another collection · chain B against B, 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 G0S061
- Elsewhere: RCSB PDB 6HQV · PDBe 6HQV · UniProt G0S061
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