MolNFT v1 · #36880 · protein

Adenosine-5-phosphosulfate reductase in complex with sulfite (covalent adduct)

2FJD · Adenylylsulfate reductase, subunit a: “Adenosine-5-phosphosulfate reductase in complex with sulfite (covalent adduct)”. X-ray diffraction, 2 ligands (SF4, SFD), 19 pockets (best druggability 0.86). MolNFT v1 #36880 on GenesisL1: 3D…

PDB: 2FJD
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
UniProt: O28603, O28604
Ligands: SF4, SFD
Pockets: 19 · best druggability 0.86

Structure

x-ray diffraction · 2 distinct chains · 36% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C	Adenylylsulfate reductase, subunit a (EC 1.8.99.2)	protein	642	41% helix, 17% strand	O28603
B, D	Adenylylsulfate reductase, subunit B (EC 1.8.99.2)	protein	149	13% helix, 23% strand	O28604

Ligands and binding sites

SF4 · Iron/sulfur cluster · ligand · 4 copies · chains A, B, C, D
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

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

Pockets

19 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	781	0.86	0.89	93	SFD
2	702	0.85	0.89	86	SFD
3	688	0.82	0.86	82	empty
4	216	0.82	0.95	54	empty
5	112	0.63	0.87	29	empty

Interfaces

5 interfaces between chains.

C–D · 4499 Å² buried · 76 hydrogen bonds · protein-protein
A–B · 4483 Å² buried · 78 hydrogen bonds · protein-protein
A–C · 1715 Å² buried · 31 hydrogen bonds · protein-protein
C–B · 862 Å² buried · 9 hydrogen bonds · protein-protein
A–D · 848 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

2FJD · adenosine-5-phosphosulfate reductase in complex with sulfite (covalent adduct) · the same entry in another collection · chain B against B, 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
Every structure of UniProt O28603
Every structure of UniProt O28604
Elsewhere: RCSB PDB 2FJD · PDBe 2FJD · UniProt O28603 · UniProt O28604

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