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Reactive loop cleaved human cbg in complex with cortisol

Analyse Reactive loop cleaved human cbg in complex with cortisol in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4C49
Type: protein
Length: 1,448 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Corticosteroid-binding globulin
UniProt: P08185
Ligands: HCY
Pockets: 14 · best druggability 0.78

Structure

x-ray diffraction · 4 distinct chains · 30% helix, 37% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Corticosteroid-binding globulin	protein	367	31% helix, 36% strand	P08185
B	Corticosteroid-binding globulin	protein	362	31% helix, 37% strand	P08185
C	Corticosteroid-binding globulin	protein	363	29% helix, 38% strand	P08185
D	Corticosteroid-binding globulin	protein	356	30% helix, 38% strand	P08185

Ligands and binding sites

HCY · (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione · ligand · 4 copies · chains A, D, B, C

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

Pockets

14 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	912	0.78	0.81	100	empty
2	1197	0.74	0.77	97	HCY
3	856	0.72	0.77	89	empty
4	714	0.71	0.78	73	HCY
5	237	0.59	0.79	29	empty

Interfaces

4 interfaces between chains.

A–B · 785 Å² buried · 10 hydrogen bonds · protein-protein
C–D · 704 Å² buried · 6 hydrogen bonds · protein-protein
B–C · 386 Å² buried · 3 hydrogen bonds · protein-protein
A–D · 380 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

4C49 · Reactive loop cleaved human CBG in complex with cortisol · the same entry in another collection · chain D against D, TM-score 1.00
P08185 · AlphaFold monomer V2.0 prediction for corticosteroid-binding globulin (P08185) · a predicted model of the same protein · chain C against A, TM-score 0.91

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 P08185
Elsewhere: RCSB PDB 4C49 · PDBe 4C49 · UniProt P08185

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