MolNFT v1 · #56036 · protein

Crystal structure of rhodobacter sphaeroides sige in complex with the anti-sigma chrr

2Z2S · Rpoe, ecf sige: “Crystal structure of rhodobacter sphaeroides sige in complex with the anti-sigma chrr”. X-ray diffraction, 2 ligands (ZN, SO4), 20 pockets (best druggability 0.81). MolNFT v1 #56036 on GenesisL1: 3D structure…

PDB: 2Z2S
Type: protein
Length: 1,348 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Rpoe, ecf sige; Anti-sigma factor chrr, transcriptional activator chrr
UniProt: Q3IYV6, P40685
Ligands: ZN, SO4
Pockets: 20 · best druggability 0.81

Structure

x-ray diffraction · 8 distinct chains · 48% helix, 11% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Rpoe, ecf sige	protein	166	66% helix, 0% strand	Q3IYV6
B	Anti-sigma factor chrr, transcriptional activator chrr	protein	182	29% helix, 21% strand	P40685
C	Rpoe, ecf sige	protein	172	64% helix, 0% strand	Q3IYV6
D	Anti-sigma factor chrr, transcriptional activator chrr	protein	169	31% helix, 20% strand	P40685
E	Rpoe, ecf sige	protein	155	71% helix, 0% strand	Q3IYV6
F	Anti-sigma factor chrr, transcriptional activator chrr	protein	169	29% helix, 23% strand	P40685
G	Rpoe, ecf sige	protein	160	69% helix, 0% strand	Q3IYV6
H	Anti-sigma factor chrr, transcriptional activator chrr	protein	175	29% helix, 25% strand	P40685

Ligands and binding sites

ZN · Zinc ion · metal · 4 copies · chains B, D, F, H
SO4 · Sulfate ion · ion · 2 copies · chains E, G

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

Pockets

20 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	1020	0.81	0.83	97	empty
2	774	0.81	0.84	80	empty
3	309	0.79	0.90	38	empty
4	362	0.76	0.86	46	empty
5	139	0.62	0.85	36	empty

Interfaces

16 interfaces between chains.

C–D · 2633 Å² buried · 30 hydrogen bonds · protein-protein
A–B · 2581 Å² buried · 28 hydrogen bonds · protein-protein
E–F · 2468 Å² buried · 28 hydrogen bonds · protein-protein
G–H · 2468 Å² buried · 26 hydrogen bonds · protein-protein
A–G · 616 Å² buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 26 modified (engineered).

Compared structures

2Z2S · Crystal Structure of Rhodobacter sphaeroides SigE in complex with the anti-sigma ChrR · the same entry in another collection · chain H against H, TM-score 1.00
P40685 · AlphaFold monomer V2.0 prediction for anti-sigma-E factor chrr (P40685) · a predicted model of the same protein · chain H against A, TM-score 0.99

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 Q3IYV6
Every structure of UniProt P40685
Elsewhere: RCSB PDB 2Z2S · PDBe 2Z2S · UniProt Q3IYV6 · UniProt P40685

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