MolNFT v1 · #36878 · protein

Adenosine-5'-phosphosulfate reductase im complex with products

2FJB · Adenylylsulfate reductase, subunit a: “Adenosine-5'-phosphosulfate reductase im complex with products”. X-ray diffraction, 4 ligands (SF4, AMP, SFD), 20 pockets (best druggability 0.86). MolNFT v1 #36878 on GenesisL1: 3D structure…

PDB: 2FJB
Type: protein
Length: 1,582 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Adenylylsulfate reductase, subunit a; Adenylylsulfate reductase, subunit B
EC: 1.8.99.2
Ligands: SF4, AMP, SFD, NA
Pockets: 20 · best druggability 0.86

Structure

x-ray diffraction · 2 distinct chains · 35% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C	Adenylylsulfate reductase, subunit a (EC 1.8.99.2)	protein	642	40% helix, 17% strand	—
B, D	Adenylylsulfate reductase, subunit B (EC 1.8.99.2)	protein	149	13% helix, 23% strand	—

Ligands and binding sites

SF4 · Iron/sulfur cluster · ligand · 4 copies · chains A, B, C, D
AMP · Adenosine monophosphate · ligand · 3 copies · chains A, C
SFD · (S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryloxy)(hydroxy)phosphoryloxy)-2,3,4-trihydroxypentyl)-7,8-dimethyl-2,4-dioxo-2,3,4,4A-tetrahydrobenzo[g]pteridine-5(10H)-sulfonic acid · ligand · 2 copies · chains A, B, C, D
NA · Sodium ion · metal · chains C

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

Pockets

20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	786	0.86	0.89	88	SFD, AMP
2	709	0.85	0.89	87	NA, SFD, AMP
3	678	0.83	0.87	82	empty
4	222	0.83	0.96	50	empty
5	103	0.63	0.88	28	empty

Interfaces

5 interfaces between chains.

C–D · 4509 Å² buried · 75 hydrogen bonds · protein-protein
A–B · 4478 Å² buried · 75 hydrogen bonds · protein-protein
A–C · 1707 Å² buried · 32 hydrogen bonds · protein-protein
C–B · 868 Å² buried · 8 hydrogen bonds · protein-protein
A–D · 850 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

2FJB · Adenosine-5'-phosphosulfate reductase im complex with products · 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
Elsewhere: RCSB PDB 2FJB · PDBe 2FJB

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