MolNFT v1 · #183477 · protein

Crystal structure of a shortened ipgc variant in complex with (1R)-2- amino-1-(4-FLUOROPHENYL)ETHANOL

7NRG · Chaperone protein ipgc: “Crystal structure of a shortened ipgc variant in complex with (1R)-2- amino-1-(4-FLUOROPHENYL)ETHANOL”. X-ray diffraction, 3 ligands (UQB, MG, CL), 3 pockets (best druggability 0.61). MolNFT v1 #183477 on…

PDB: 7NRG
Type: protein
Length: 277 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Chaperone protein ipgc
UniProt: P0A2U4
Ligands: UQB, MG, CL
Pockets: 3 · best druggability 0.61

Structure

x-ray diffraction · 2 distinct chains · 77% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Chaperone protein ipgc	protein	137	77% helix, 0% strand	P0A2U4
B	Chaperone protein ipgc	protein	140	77% helix, 0% strand	P0A2U4

Ligands and binding sites

UQB · (1R)-2-amino-1-(4-fluorophenyl)ethanol · ligand · chains A, B
MG · Magnesium ion · metal · chains A, B
CL · Chloride ion · ion · 4 copies · chains A, B
DMS · Dimethyl sulfoxide · additive · 2 copies · chains A
PEG · Di(hydroxyethyl)ether · additive · chains A
PGE · Triethylene glycol · additive · chains B

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

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	259	0.61	0.80	27	UQB
2	298	0.59	0.78	41	MG
3	61	0.34	0.77	13	empty

Interfaces

1 interface between chains.

A–B · 809 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

7NRG · Crystal structure of a shortened IpgC variant in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
P0A2U4 · AlphaFold monomer V2.0 prediction for chaperone protein ipgc (P0A2U4) · a predicted model of the same protein · chain A against A, TM-score 0.92

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 P0A2U4
Elsewhere: RCSB PDB 7NRG · PDBe 7NRG · UniProt P0A2U4

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