MolNFT v1 · #87857 · protein

Crystal structure of retro-aldolase RA110.4-6 complexed with inhibitor 1-(6-methoxy-2-naphthalenyl)-1,3-butanedione

4CDL · Steroid delta-isomerase: “Crystal structure of retro-aldolase RA110.4-6 complexed with inhibitor…”. X-ray diffraction, 1 ligand (LLK), 1 pocket (best druggability 0.68). MolNFT v1 #87857 on GenesisL1: 3D structure, binding sites and…

PDB: 4CDL
Type: protein
Length: 126 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Steroid delta-isomerase
EC: 5.3.3.1
UniProt: P07445
Ligands: LLK
Pockets: 1 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 40% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Steroid delta-isomerase (EC 5.3.3.1)	protein	126	30% helix, 40% strand	P07445

Ligands and binding sites

LLK · (2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one · ligand · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	272	0.68	0.83	38	LLK

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

4CDL · Crystal Structure of Retro-aldolase RA110.4-6 Complexed with Inhibitor… · 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 P07445
Elsewhere: RCSB PDB 4CDL · PDBe 4CDL · UniProt P07445

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