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 269 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 237 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 187 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: 32
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 HSE 0.466667 0.617647
9 DAB 0.466667 0.636364
10 MHO 0.457143 0.717949
11 SME 0.457143 0.717949
12 HCS 0.451613 0.733333
13 API 0.451613 0.606061
14 CDT 0.447368 0.756757
15 2MM 0.444444 0.657143
16 NLE 0.441176 0.766667
17 ONL 0.441176 0.71875
18 UN1 0.428571 0.606061
19 11C 0.428571 0.606061
20 MSE 0.428571 0.9
21 DGL 0.424242 0.625
22 GGL 0.424242 0.625
23 GLU 0.424242 0.625
24 CBH 0.418605 0.685714
25 ORN 0.411765 0.65625
26 FME 0.410256 0.84375
27 AME 0.410256 0.771429
28 LEU 0.40625 0.666667
29 JM6 0.4 0.7
30 CYS 0.4 0.666667
31 DCY 0.4 0.666667
32 C2N 0.4 0.633333
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
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