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Human liver FABP1 bound to tetrahydrocannabinol

Analyse Human liver FABP1 bound to tetrahydrocannabinol in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6MP4
Type: protein
Length: 1,089 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fatty acid-binding protein, liver
UniProt: P07148
Ligands: TCI
Pockets: 18 · best druggability 0.86

Structure

x-ray diffraction · 2 distinct chains · 10% helix, 59% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, F, G, H	Fatty acid-binding protein, liver	protein	136	10% helix, 56% strand	P07148
E	Fatty acid-binding protein, liver	protein	137	10% helix, 62% strand	P07148

Ligands and binding sites

TCI · (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol · ligand · 3 copies · chains A, E, H
MLI · Malonate ion · additive · 3 copies · chains A, D, F

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

Pockets

18 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	370	0.86	0.95	44	MLI, TCI
2	332	0.85	0.94	42	MLI
3	323	0.85	0.94	39	MLI
4	331	0.85	0.94	39	empty
5	399	0.85	0.93	44	TCI

Interfaces

11 interfaces between chains.

B–E · 1173 Å² buried · 19 hydrogen bonds · protein-protein
G–H · 605 Å² buried · 4 hydrogen bonds · protein-protein
A–E · 598 Å² buried · 5 hydrogen bonds · protein-protein
C–D · 534 Å² buried · 4 hydrogen bonds · protein-protein
B–G · 245 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

6MP4 · Human liver FABP1 bound to tetrahydrocannabinol · the same entry in another collection · chain H against H, TM-score 1.00
P07148 · AlphaFold monomer V2.0 prediction for fatty acid-binding protein, liver (P07148) · a predicted model of the same protein · chain F against A, TM-score 0.90

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 P07148
Elsewhere: RCSB PDB 6MP4 · PDBe 6MP4 · UniProt P07148

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