MolNFT v1 · #151600 · protein

Structure of partially reduced rsrr in space group P2(1)2(1)2(1)

6HSM · RRF2 family transcriptional regulator: “Structure of partially reduced rsrr in space group P2(1)2(1)2(1)”. X-ray diffraction, 3 ligands (FES, MG, CL), 16 pockets (best druggability 0.81). MolNFT v1 #151600 on GenesisL1: 3D…

PDB: 6HSM
Type: protein
Length: 1,276 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: RRF2 family transcriptional regulator
UniProt: F2RGC9
Ligands: FES, MG, CL
Pockets: 16 · best druggability 0.81

Structure

x-ray diffraction · 6 distinct chains · 57% helix, 7% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	RRF2 family transcriptional regulator	protein	164	58% helix, 7% strand	F2RGC9
D	RRF2 family transcriptional regulator	protein	160	56% helix, 7% strand	F2RGC9
B	RRF2 family transcriptional regulator	protein	163	56% helix, 7% strand	F2RGC9
C, F, H	RRF2 family transcriptional regulator	protein	158	58% helix, 7% strand	F2RGC9
E	RRF2 family transcriptional regulator	protein	159	57% helix, 7% strand	F2RGC9
G	RRF2 family transcriptional regulator	protein	156	59% helix, 7% strand	F2RGC9

Ligands and binding sites

FES · Fe2/s2 (inorganic) cluster · ligand · 8 copies · chains A, D, B, C, E, G, F, H
MG · Magnesium ion · metal · chains A, B
CL · Chloride ion · ion · 3 copies · chains D, B, F
MPD · (4S)-2-methyl-2,4-pentanediol · additive · 28 copies · chains A, D, E, G, B, C, F, H
GOL · Glycerol · additive · 5 copies · chains A, D, E, B, C, F, H
MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A, D, E, G

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

Pockets

16 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1155	0.81	0.82	129	MPD, GOL, MES
2	1095	0.79	0.81	130	MPD, GOL
3	60	0.72	0.98	19	MPD
4	228	0.71	0.86	28	empty
5	230	0.70	0.86	29	MPD

Interfaces

14 interfaces between chains.

E–G · 2356 Å² buried · 27 hydrogen bonds · protein-protein
A–D · 2345 Å² buried · 28 hydrogen bonds · protein-protein
F–H · 2339 Å² buried · 23 hydrogen bonds · protein-protein
B–C · 2287 Å² buried · 23 hydrogen bonds · protein-protein
A–B · 607 Å² buried · 7 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 covalent (additive adduct).

Compared structures

6HSM · Structure of partially reduced RsrR in space group P2(1)2(1)2(1) · the same entry in another collection · chain H against H, 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 F2RGC9
Elsewhere: RCSB PDB 6HSM · PDBe 6HSM · UniProt F2RGC9

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