MolNFT v1 · #169048 · protein

Mn-bound structure of an engineered protein trimer, TRICYT3

6WZ1 · Soluble cytochrome B562: “Mn-bound structure of an engineered protein trimer, TRICYT3”. X-ray diffraction, 4 ligands (HEC, CA, MN), 7 pockets (best druggability 0.73). MolNFT v1 #169048 on GenesisL1: 3D structure, binding sites and…

PDB: 6WZ1
Type: protein
Length: 318 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Soluble cytochrome B562
UniProt: P0ABE7
Ligands: HEC, CA, MN, CL
Pockets: 7 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 80% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Soluble cytochrome B562	protein	106	80% helix, 0% strand	P0ABE7

Ligands and binding sites

HEC · Heme C · ligand · 3 copies · chains A, B, C
CA · Calcium ion · metal · 4 copies · chains B, C
MN · Manganese (II) ion · metal · chains A, B, C
CL · Chloride ion · ion · 4 copies · chains A, B, C

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

Pockets

7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	68	0.73	0.98	15	CL
2	352	0.67	0.81	50	CL, HEC
3	193	0.60	0.82	35	HEC
4	177	0.59	0.82	24	HEC
5	252	0.59	0.79	29	empty

Interfaces

3 interfaces between chains.

B–C · 690 Å² buried · 8 hydrogen bonds · protein-protein
A–C · 654 Å² buried · 8 hydrogen bonds · protein-protein
A–B · 641 Å² buried · 8 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 cofactor (heme c attachment).

Compared structures

6WZ1 · Mn-bound structure of an engineered protein trimer, TriCyt3 · the same entry in another collection · chain A against A, TM-score 1.00
P0ABE7 · AlphaFold monomer V2.0 prediction for soluble cytochrome B562 (P0ABE7) · a predicted model of the same protein · chain B against A, TM-score 0.96

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 P0ABE7
Elsewhere: RCSB PDB 6WZ1 · PDBe 6WZ1 · UniProt P0ABE7

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