MolNFT v1 · #121772 · protein

Quasi racemic structure of allo-ILE7-shk and D-shk

5I5A · Kappa-stichotoxin-SHE3A: “Quasi racemic structure of allo-ILE7-shk and D-shk”. X-ray diffraction, 3 ligands (MLT, NA, LI). MolNFT v1 #121772 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5I5A
Type: protein
Length: 70 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Kappa-stichotoxin-SHE3A
UniProt: P29187
Ligands: MLT, NA, LI

Structure

x-ray diffraction · 1 distinct chain · 46% helix, 6% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Kappa-stichotoxin-SHE3A	protein	35	46% helix, 6% strand	P29187

Ligands and binding sites

MLT · D-malate · ligand · chains B
NA · Sodium ion · metal · chains A
LI · Lithium ion · metal · chains A, B
GOL · Glycerol · additive · 2 copies · chains A, B

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

Interfaces

1 interface between chains.

A–B · 257 Å² buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 34 d-amino, 6 disulfide (D-amino acid, disulfide).

Compared structures

5I5A · quasi racemic structure of allo-Ile7-ShK and D-ShK · the same entry in another collection · chain A against A, TM-score 1.00
P29187 · AlphaFold monomer V2.0 prediction for kappa-stichotoxin-SHE3A (P29187) · a predicted model of the same protein · chain A against A, TM-score 0.90

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 P29187
Elsewhere: RCSB PDB 5I5A · PDBe 5I5A · UniProt P29187

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