MolNFT v1 · #179029 · protein

Crystal structure of SARS-cov-2 3CL protease in complex with compound 4

7JT7 · 3C-like proteinase: “Crystal structure of SARS-cov-2 3CL protease in complex with compound 4”. X-ray diffraction, 1 ligand (TG3), 2 pockets (best druggability 0.52). MolNFT v1 #179029 on GenesisL1: 3D structure, binding sites and…

PDB: 7JT7
Type: protein
Length: 306 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3C-like proteinase
EC: 3.4.22.69
UniProt: P0DTD1
Ligands: TG3
Pockets: 2 · best druggability 0.52

Structure

x-ray diffraction · 1 distinct chain · 24% helix, 29% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C-like proteinase (EC 3.4.22.69)	protein	306	24% helix, 29% strand	P0DTD1

Ligands and binding sites

TG3 · Ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino) butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate · ligand · chains A

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

Pockets

2 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	201	0.52	0.77	30	TG3
2	79	0.31	0.73	16	empty

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

7JT7 · Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 · 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 P0DTD1
Elsewhere: RCSB PDB 7JT7 · PDBe 7JT7 · UniProt P0DTD1

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