MolNFT v1 · #49831 · protein

Fungal lectin CGL3 in complex with chitotriose (chitotetraose)

2R0H · CGL3 lectin: “Fungal lectin CGL3 in complex with chitotriose (chitotetraose)”. X-ray diffraction, 1 ligand (NAG), 5 pockets (best druggability 0.80). MolNFT v1 #49831 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2R0H
Type: protein
Length: 636 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: CGL3 lectin
UniProt: Q206Z5
Ligands: NAG
Pockets: 5 · best druggability 0.80

Structure

x-ray diffraction · 3 distinct chains · 1% helix, 47% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	CGL3 lectin	protein	160	3% helix, 46% strand	Q206Z5
B, D	CGL3 lectin	protein	159	2% helix, 48% strand	Q206Z5
C	CGL3 lectin	protein	158	0% helix, 48% strand	Q206Z5

Ligands and binding sites

NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 12 copies · chains A, B, C, D

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

Pockets

5 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	1118	0.80	0.81	68	empty
2	80	0.32	0.74	14	NAG
3	95	0.32	0.73	21	NAG
4	78	0.31	0.73	17	NAG
5	79	0.30	0.73	16	NAG

Interfaces

6 interfaces between chains.

A–B · 728 Å² buried · 9 hydrogen bonds · protein-protein
B–D · 709 Å² buried · 7 hydrogen bonds · protein-protein
A–C · 671 Å² buried · 7 hydrogen bonds · protein-protein
C–D · 659 Å² buried · 7 hydrogen bonds · protein-protein
A–D · 37 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

2R0H · Fungal lectin CGL3 in complex with chitotriose (chitotetraose) · the same entry in another collection · chain D against D, TM-score 1.00
Q206Z5 · AlphaFold monomer V2.0 prediction for galectin-3 (Q206Z5) · a predicted model of the same protein · chain C against A, TM-score 0.98

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 Q206Z5
Elsewhere: RCSB PDB 2R0H · PDBe 2R0H · UniProt Q206Z5

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