MolNFT v1 · #84639 · protein

NMEPHEB25 insulin analogue crystal structure

3ZQR · Insulin a chain: “NMEPHEB25 insulin analogue crystal structure”. X-ray diffraction, 3 ligands (IPH, ZN, CL), 9 pockets (best druggability 0.81). MolNFT v1 #84639 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3ZQR
Type: protein
Length: 294 residues
Chains: 12
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Insulin a chain; Insulin B chain
UniProt: P01308
Ligands: IPH, ZN, CL
Pockets: 9 · best druggability 0.81

Structure

x-ray diffraction · 5 distinct chains · 69% helix, 9% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, E, G, I, K	Insulin a chain	protein	21	48% helix, 5% strand	P01308
B	Insulin B chain	protein	29	72% helix, 7% strand	P01308
D, F	Insulin B chain	protein	28	75% helix, 11% strand	P01308
H	Insulin B chain	protein	27	74% helix, 11% strand	P01308
J, L	Insulin B chain	protein	28	71% helix, 11% strand	P01308

Ligands and binding sites

IPH · Phenol · ligand · 6 copies · chains A, B, F, H, C, D, J, L, E, G, I, K
ZN · Zinc ion · metal · 2 copies · chains B, F, J, D, H, L
CL · Chloride ion · ion · 2 copies · chains B, F, J, D, H, L

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

Pockets

9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	181	0.81	0.95	33	IPH
2	179	0.80	0.95	31	IPH
3	306	0.75	0.87	50	IPH
4	108	0.46	0.79	19	empty
5	81	0.43	0.80	20	ZN, CL

Interfaces

39 interfaces between chains.

J–L · 753 Å² buried · 8 hydrogen bonds · protein-protein
B–D · 658 Å² buried · 9 hydrogen bonds · protein-protein
F–H · 647 Å² buried · 10 hydrogen bonds · protein-protein
K–L · 616 Å² buried · 1 hydrogen bond · protein-protein
G–H · 605 Å² buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 18 disulfide, 6 modified (disulfide, nonstandard).

Compared structures

3ZQR · NMePheB25 insulin analogue crystal structure · 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
Every structure of UniProt P01308
Elsewhere: RCSB PDB 3ZQR · PDBe 3ZQR · UniProt P01308

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.