MolNFT v1 · #135061 · protein

Crystal structure of the E153Q mutant of the cftr inhibitory factor cif containing the adducted (S)-1,2-epoxyhexane hydrolysis intermediate

5TNL: “Crystal structure of the E153Q mutant of the cftr inhibitory factor cif containing the adducted…”. X-ray diffraction, 1 ligand (7FB), 7 pockets (best druggability 0.79). MolNFT v1 #135061 on GenesisL1: 3D structure, binding sites…

PDB: 5TNL
Type: protein
Length: 1,187 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cftr inhibitory factor
UniProt: A0A0M3KL26
Ligands: 7FB
Pockets: 7 · best druggability 0.79

Structure

x-ray diffraction · 2 distinct chains · 42% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cftr inhibitory factor	protein	296	43% helix, 20% strand	A0A0M3KL26
B, C, D	Cftr inhibitory factor	protein	297	42% helix, 20% strand	A0A0M3KL26

Ligands and binding sites

7FB · (2R)-hexane-1,2-diol · ligand · 4 copies · chains A, B, C, D

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

Pockets

7 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	286	0.79	0.91	42	empty
2	274	0.79	0.91	41	empty
3	566	0.70	0.79	70	empty
4	259	0.62	0.81	29	empty
5	244	0.61	0.80	29	empty

Interfaces

5 interfaces between chains.

C–D · 1456 Å² buried · 16 hydrogen bonds · protein-protein
A–B · 1450 Å² buried · 14 hydrogen bonds · protein-protein
A–D · 680 Å² buried · 5 hydrogen bonds · protein-protein
B–C · 658 Å² buried · 5 hydrogen bonds · protein-protein
A–C · 487 Å² buried · 8 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 covalent, 4 disulfide (covalent ligand, disulfide).

Compared structures

5TNL · Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the… · 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 A0A0M3KL26
Elsewhere: RCSB PDB 5TNL · PDBe 5TNL · UniProt A0A0M3KL26

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