MolNFT v1 · #48914 · protein

Crystal structure of human flap with an iodinated analog of mk-591

2Q7R · Arachidonate 5-lipoxygenase-activating protein: “Crystal structure of human flap with an iodinated analog of mk-591”. X-ray diffraction, 1 ligand (3CS), 13 pockets (best druggability 0.82). MolNFT v1 #48914 on GenesisL1: 3D…

PDB: 2Q7R
Type: protein
Length: 874 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Arachidonate 5-lipoxygenase-activating protein
UniProt: P20292
Ligands: 3CS
Pockets: 13 · best druggability 0.82

Structure

x-ray diffraction · 3 distinct chains · 71% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, E	Arachidonate 5-lipoxygenase-activating protein	protein	140	76% helix, 0% strand	P20292
B, D	Arachidonate 5-lipoxygenase-activating protein	protein	148	68% helix, 0% strand	P20292
C, F	Arachidonate 5-lipoxygenase-activating protein	protein	149	70% helix, 0% strand	P20292

Ligands and binding sites

3CS · 3-[3-(3,3-dimethylbutanoyl)-1-(4-iodobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid · ligand · 6 copies · chains A, B, C, D, E, F

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

Pockets

13 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1094	0.82	0.83	67	empty
2	129	0.80	0.98	40	empty
3	1187	0.80	0.81	59	empty
4	228	0.70	0.86	26	3CS
5	195	0.69	0.87	29	3CS

Interfaces

7 interfaces between chains.

A–C · 1345 Å² buried · 17 hydrogen bonds · protein-protein
D–F · 1329 Å² buried · 17 hydrogen bonds · protein-protein
E–F · 1262 Å² buried · 16 hydrogen bonds · protein-protein
A–B · 1249 Å² buried · 13 hydrogen bonds · protein-protein
B–C · 1239 Å² buried · 16 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 18 modified (engineered).

Compared structures

2Q7R · Crystal structure of human FLAP with an iodinated analog of MK-591 · the same entry in another collection · chain F against F, TM-score 1.00
P20292 · AlphaFold monomer V2.0 prediction for arachidonate 5-lipoxygenase- activating protein… · a predicted model of the same protein · chain A 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 P20292
Elsewhere: RCSB PDB 2Q7R · PDBe 2Q7R · UniProt P20292

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