MolNFT v1 · #153009 · protein

Crystal structure of intracellular B30.2 domain of BTN3A3 mutant in complex with hmbpp

6J0G · Butyrophilin subfamily 3 member A3: “Crystal structure of intracellular B30.2 domain of BTN3A3 mutant in complex with hmbpp”. X-ray diffraction, 1 ligand (H6P), 3 pockets (best druggability 0.76). MolNFT v1 #153009 on GenesisL1: 3D…

PDB: 6J0G
Type: protein
Length: 758 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Butyrophilin subfamily 3 member A3
UniProt: O00478
Ligands: H6P
Pockets: 3 · best druggability 0.76

Structure

x-ray diffraction · 2 distinct chains · 7% helix, 36% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Butyrophilin subfamily 3 member A3	protein	190	7% helix, 36% strand	O00478
C, D	Butyrophilin subfamily 3 member A3	protein	189	6% helix, 37% strand	O00478

Ligands and binding sites

H6P · (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate · ligand · 4 copies · chains A, B, C, D

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1100	0.76	0.78	115	H6P
2	97	0.42	0.77	17	H6P
3	64	0.42	0.81	22	empty

Interfaces

5 interfaces between chains.

A–D · 663 Å² buried · 9 hydrogen bonds · protein-protein
B–C · 662 Å² buried · 9 hydrogen bonds · protein-protein
C–D · 142 Å² buried · 0 hydrogen bonds · protein-protein
B–D · 98 Å² buried · 3 hydrogen bonds · protein-protein
A–B · 65 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

6J0G · Crystal structure of intracellular B30.2 domain of BTN3A3 mutant in complex with HMBPP · the same entry in another collection · chain D against D, TM-score 1.00
O00478 · AlphaFold monomer V2.0 prediction for butyrophilin subfamily 3 member A3 (O00478) · a predicted model of the same protein · chain B 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 O00478
Elsewhere: RCSB PDB 6J0G · PDBe 6J0G · UniProt O00478

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