Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:301;
C:303;
D:303;
D:302;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ACT C:301;
C:302;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
8EZ B:301;
D:301;
Valid;
Valid;
none;
none;
submit data
142.196 C8 H14 O2 C[C@H...
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 236 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 211 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 166 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
Ligand no: 1; Ligand: 8EZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8EZ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5MZY; Ligand: 8EZ; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 5mzy.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RLQ 3SK 0.03622 0.40384 2.41935
2 2J5B TYE 0.007375 0.44225 3.01887
3 1IXE CIT 0.02623 0.4108 4.43548
4 4MUQ LY0 0.02544 0.40406 4.43548
5 2BTM PGA 0.01856 0.41502 5.55556
6 2FN1 PYR 0.02889 0.40903 6.04839
7 4ISS TAR 0.01561 0.42474 6.41509
8 2CYC TYR 0.02087 0.41667 6.85484
9 4V3I ASP LEU THR ARG PRO 0.004916 0.44976 7.00389
10 3HQP FDP 0.02539 0.40049 7.54717
11 1MJT ITU 0.01032 0.42561 8.30189
12 4F8L AES 0.03133 0.41341 10.3448
13 1M32 PLP 0.03967 0.40227 10.4839
14 4OEV OXL 0.04099 0.40254 10.8871
15 3A8H TAY 0.02152 0.41706 12.7358
16 5U83 ZN8 0.02589 0.41163 13.6792
17 4YMZ 13P 0.0351 0.40064 19.5219
18 1RZX ACE VAL LYS GLU SER LEU VAL 0.04555 0.4001 25.5102
Pocket No.: 2; Query (leader) PDB : 5MZY; Ligand: 8EZ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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