MolNFT v1 · #131318 · protein

Pandda analysis group deposition -- crystal structure of DCLRE1A in complex with FMOPL000073A

5Q1L · DNA cross-link repair 1A protein: “Pandda analysis group deposition -- crystal structure of DCLRE1A in complex with FMOPL000073A”. X-ray diffraction, 2 ligands (AWA, NI), 4 pockets (best druggability 0.51). MolNFT v1 #131318 on…

PDB: 5Q1L
Type: protein
Length: 341 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: DNA cross-link repair 1A protein
UniProt: Q6PJP8
Ligands: AWA, NI
Pockets: 4 · best druggability 0.51

Structure

x-ray diffraction · 1 distinct chain · 33% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	DNA cross-link repair 1A protein	protein	341	33% helix, 22% strand	Q6PJP8

Ligands and binding sites

AWA · (6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-4-carboxylic acid · ligand · chains A
NI · Nickel (II) ion · metal · chains A
MLI · Malonate ion · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	147	0.51	0.79	29	MLI
2	92	0.38	0.76	14	empty
3	69	0.34	0.76	19	empty
4	97	0.33	0.73	17	empty

Compared structures

Q6PJP8 · AlphaFold monomer V2.0 prediction for DNA cross-link repair 1A protein (Q6PJP8) · 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 Q6PJP8
Elsewhere: RCSB PDB 5Q1L · PDBe 5Q1L · UniProt Q6PJP8

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