MolNFT v1 · #179291 · protein

Acmsd in complex with diflunisal

7K12 · 2-amino-3-carboxymuconate 6-semialdehyde decarboxylase: “Acmsd in complex with diflunisal”. X-ray diffraction, 2 ligands (1FL, ZN), 3 pockets (best druggability 0.73). MolNFT v1 #179291 on GenesisL1: 3D structure, binding sites and…

PDB: 7K12
Type: protein
Length: 662 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 2-amino-3-carboxymuconate 6-semialdehyde decarboxylase
EC: 4.-.-.-
UniProt: Q83V25
Ligands: 1FL, ZN
Pockets: 3 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 46% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	2-amino-3-carboxymuconate 6-semialdehyde decarboxylase (EC 4.-.-.-)	protein	331	46% helix, 15% strand	Q83V25

Ligands and binding sites

1FL · 5-(2,4-difluorophenyl)-2-hydroxy-benzoic acid · ligand · chains A, B
ZN · Zinc ion · metal · chains A
CIT · Citric acid · additive · 2 copies · chains A, B

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

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	608	0.73	0.80	61	CIT
2	427	0.68	0.80	44	1FL
3	75	0.34	0.75	24	empty

Interfaces

1 interface between chains.

A–B · 2517 Å² buried · 25 hydrogen bonds · protein-protein

Compared structures

7K12 · ACMSD in complex with diflunisal · 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 Q83V25
Elsewhere: RCSB PDB 7K12 · PDBe 7K12 · UniProt Q83V25

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