MolNFT v1 · #121564 · protein

Human FABP3 in complex with 6-chloro-2-methyl-4-phenyl-quinoline-3- carboxylic acid

5HZ9 · Fatty acid-binding protein, heart: “Human FABP3 in complex with 6-chloro-2-methyl-4-phenyl-quinoline-3- carboxylic acid”. X-ray diffraction, 3 ligands (5M8, SO4, CL), 20 pockets (best druggability 0.84). MolNFT v1 #121564 on…

PDB: 5HZ9
Type: protein
Length: 1,079 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fatty acid-binding protein, heart
UniProt: P05413
Ligands: 5M8, SO4, CL
Pockets: 20 · best druggability 0.84

Structure

x-ray diffraction · 2 distinct chains · 15% helix, 57% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, G, H	Fatty acid-binding protein, heart	protein	135	16% helix, 57% strand	P05413
F	Fatty acid-binding protein, heart	protein	134	14% helix, 57% strand	P05413

Ligands and binding sites

5M8 · 6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid · ligand · 17 copies · chains A, E, G, H, B, F, C, D
SO4 · Sulfate ion · ion · 19 copies · chains A, H, B, F, C, E, D, G
CL · Chloride ion · ion · 2 copies · chains F, G, H

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	300	0.84	0.95	35	CL, 5M8
2	309	0.84	0.94	34	5M8
3	289	0.84	0.95	33	5M8
4	282	0.84	0.95	32	5M8
5	644	0.84	0.88	73	5M8, CL

Interfaces

15 interfaces between chains.

C–E · 484 Å² buried · 7 hydrogen bonds · protein-protein
B–F · 466 Å² buried · 4 hydrogen bonds · protein-protein
D–G · 446 Å² buried · 7 hydrogen bonds · protein-protein
F–G · 444 Å² buried · 4 hydrogen bonds · protein-protein
C–D · 440 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

5HZ9 · human FABP3 in complex with 6-Chloro-2-methyl-4-phenyl-quinoline-3-carboxylic acid · the same entry in another collection · chain H against H, TM-score 1.00
P05413 · AlphaFold monomer V2.0 prediction for fatty acid-binding protein, heart (P05413) · a predicted model of the same protein · chain F against A, TM-score 0.98

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 P05413
Elsewhere: RCSB PDB 5HZ9 · PDBe 5HZ9 · UniProt P05413

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