MolNFT v1 · #104977 · protein + DNA

Crystal structure of T. fusca CAS3-ADP

4QQY · CRISPR-associated helicase, CAS3 family: “Crystal structure of T. fusca CAS3-ADP”. X-ray diffraction, 2 ligands (ADP, FE), 20 pockets (best druggability 0.88). MolNFT v1 #104977 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 4QQY
Type: protein + DNA
Length: 3,630 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: CRISPR-associated helicase, CAS3 family; Hd nuclease
UniProt: Q47PJ0
Ligands: ADP, FE
Pockets: 20 · best druggability 0.88

Structure

x-ray diffraction · 5 distinct chains · 43% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	CRISPR-associated helicase, CAS3 family	protein	896	43% helix, 14% strand	Q47PJ0
B, D, F, H	Hd nuclease	dna	9	—	—
C	CRISPR-associated helicase, CAS3 family	protein	902	43% helix, 15% strand	Q47PJ0
E	CRISPR-associated helicase, CAS3 family	protein	902	43% helix, 14% strand	Q47PJ0
G	CRISPR-associated helicase, CAS3 family	protein	894	43% helix, 14% strand	Q47PJ0

Ligands and binding sites

ADP · Adenosine-5'-diphosphate · ligand · 4 copies · chains A, C, E, G
FE · Fe (III) ion · metal · 8 copies · chains A, B, C, D, E, F, G, 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, 19 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1023	0.88	0.89	104	empty
2	990	0.88	0.89	119	empty
3	719	0.87	0.91	89	empty
4	663	0.86	0.90	84	empty
5	348	0.80	0.90	54	empty

Interfaces

13 interfaces between chains.

A–C · 1823 Å² buried · 13 hydrogen bonds · protein-protein
E–G · 1656 Å² buried · 10 hydrogen bonds · protein-protein
E–F · 1505 Å² buried · 31 hydrogen bonds · protein-nucleic
G–H · 1499 Å² buried · 36 hydrogen bonds · protein-nucleic
C–D · 1495 Å² buried · 36 hydrogen bonds · protein-nucleic

Compared structures

4QQY · Crystal structure of T. fusca Cas3-ADP · 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 Q47PJ0
Elsewhere: RCSB PDB 4QQY · PDBe 4QQY · UniProt Q47PJ0

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