Receptor
PDB id Resolution Class Description Source Keywords
5MZX 2 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF THE DECARBOXYLASE AIBA/AIBB IN COMPLEX DIPHOSPHO PANTETHEINE MYXOCOCCUS XANTHUS (STRAIN DK 1622) DECARBOXYLASE COA TRANSFERASE LIKE FOLD COENZYME A LYASE
Ref.: AIBA/AIBB INDUCES AN INTRAMOLECULAR DECARBOXYLATION ISOVALERATE BIOSYNTHESIS BY MYXOCOCCUS XANTHUS. ANGEW. CHEM. INT. ED. ENGL. V. 56 9986 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL C:305;
A:301;
D:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ACT B:302;
C:301;
C:304;
C:302;
D:302;
C:303;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
4PS D:301;
B:301;
Valid;
Valid;
Atoms found MORE than expected: % Diff = 2;
none;
submit data
438.328 C11 H24 N2 O10 P2 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MZY 1.6 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF THE DECARBOXYLASE AIBA/AIBB IN COMPLEX POSSIBLE TRANSITION STATE ANALOG MYXOCOCCUS XANTHUS (STRAIN DK 1622) DECARBOXYLASE COA TRANSFERASE LIKE FOLD TRANSITION STATE ALYASE
Ref.: AIBA/AIBB INDUCES AN INTRAMOLECULAR DECARBOXYLATION ISOVALERATE BIOSYNTHESIS BY MYXOCOCCUS XANTHUS. ANGEW. CHEM. INT. ED. ENGL. V. 56 9986 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 5MZZ - 8EW C6 H8 O4 CC(=CC(=O)....
2 5MZY - 8EZ C8 H14 O2 C[C@H]1CCC....
3 5MZX - 4PS C11 H24 N2 O10 P2 S CC(C)(CO[P....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 5MZZ - 8EW C6 H8 O4 CC(=CC(=O)....
2 5MZY - 8EZ C8 H14 O2 C[C@H]1CCC....
3 5MZX - 4PS C11 H24 N2 O10 P2 S CC(C)(CO[P....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 5MZZ - 8EW C6 H8 O4 CC(=CC(=O)....
2 5MZY - 8EZ C8 H14 O2 C[C@H]1CCC....
3 5MZX - 4PS C11 H24 N2 O10 P2 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4PS; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 4PS 1 1
2 PNS 0.783333 1
3 9EF 0.61194 0.934426
4 PNY 0.580645 0.827586
5 9Z3 0.555556 0.949153
6 H2V 0.526316 0.966667
7 N7E 0.526316 0.904762
8 JQG 0.525641 0.966102
9 PSR 0.519481 0.966667
10 PAZ 0.515152 0.881356
11 COD 0.490566 0.670588
12 SH3 0.488372 0.791667
13 COA 0.477477 0.682353
14 AFY 0.465116 0.865672
15 9Z6 0.464286 0.919355
16 OPI 0.458333 0.8
17 S2N 0.456522 0.890625
18 168 0.423077 0.786885
19 COS 0.403361 0.666667
20 0T1 0.401709 0.662791
Similar Ligands (3D)
Ligand no: 1; Ligand: 4PS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5MZY; Ligand: 8EZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5mzy.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5MZY; Ligand: 8EZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5mzy.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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