Receptor
PDB id Resolution Class Description Source Keywords
1Q7E 1.6 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF YFDW PROTEIN FROM E. COLI ESCHERICHIA COLI STRUCTURAL GENOMICS INTERTWINED DIMER PSI PROTEIN STRUCTUINITIATIVE NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL GENNYSGXRC TRANSFERASE
Ref.: STRUCTURE OF ESCHERICHIA COLI YFDW, A TYPE III COA TRANSFERASE. ACTA CRYSTALLOGR.,SECT.D V. 60 507 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MET A:500;
A:600;
Valid;
Valid;
none;
none;
submit data
149.211 C5 H11 N O2 S CSCC[...
MPD A:1000;
A:1100;
A:1200;
A:1300;
A:700;
A:800;
A:900;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Q7E 1.6 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF YFDW PROTEIN FROM E. COLI ESCHERICHIA COLI STRUCTURAL GENOMICS INTERTWINED DIMER PSI PROTEIN STRUCTUINITIATIVE NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL GENNYSGXRC TRANSFERASE
Ref.: STRUCTURE OF ESCHERICHIA COLI YFDW, A TYPE III COA TRANSFERASE. ACTA CRYSTALLOGR.,SECT.D V. 60 507 2004
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 307 families.
1 1PT8 - OXL C2 O4 C(=O)(C(=O....
2 1PT5 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 1Q7E - MET C5 H11 N O2 S CSCC[C@@H]....
4 1Q6Y - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 275 families.
1 1PT8 - OXL C2 O4 C(=O)(C(=O....
2 1PT5 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 1Q7E - MET C5 H11 N O2 S CSCC[C@@H]....
4 1Q6Y - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 1P5R - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1T3Z - CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
7 1VGR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2VJO - OXL C2 O4 C(=O)(C(=O....
9 1VGQ - CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
10 3UBM - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 1PT8 - OXL C2 O4 C(=O)(C(=O....
2 1PT5 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 1Q7E - MET C5 H11 N O2 S CSCC[C@@H]....
4 1Q6Y - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 1P5R - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1T3Z - CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
7 1VGR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2VJO - OXL C2 O4 C(=O)(C(=O....
9 1VGQ - CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
10 3UBM - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MET; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 MED 1 1
2 MET 1 1
3 DBB 0.518519 0.655172
4 ABA 0.518519 0.655172
5 2FM 0.514286 0.666667
6 MF3 0.5 0.647059
7 NVA 0.5 0.758621
8 B3M 0.472222 0.8125
9 HSE 0.466667 0.617647
10 DAB 0.466667 0.636364
11 SME 0.457143 0.717949
12 MHO 0.457143 0.717949
13 API 0.451613 0.606061
14 HCS 0.451613 0.733333
15 CDT 0.447368 0.756757
16 2MM 0.444444 0.657143
17 NLE 0.441176 0.766667
18 ONL 0.441176 0.71875
19 11C 0.428571 0.606061
20 MSE 0.428571 0.9
21 UN1 0.428571 0.606061
22 GGL 0.424242 0.625
23 DGL 0.424242 0.625
24 GLU 0.424242 0.625
25 CBH 0.418605 0.685714
26 ORN 0.411765 0.65625
27 FME 0.410256 0.84375
28 AME 0.410256 0.771429
29 LEU 0.40625 0.666667
30 C2N 0.4 0.633333
31 DCY 0.4 0.666667
32 JM6 0.4 0.7
33 CYS 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Q7E; Ligand: MET; 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: 1q7e.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1Q7E; Ligand: MET; 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: 1q7e.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1Q7E; Ligand: MET; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1q7e.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1Q7E; Ligand: MET; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1q7e.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback