Receptor
PDB id Resolution Class Description Source Keywords
5FAW 1.85 Å EC: 4.3.99.4 T502A MUTANT OF CHOLINE TMA-LYASE DESULFOVIBRIO ALASKENSIS MUTANT RADICAL LYASE
Ref.: MOLECULAR BASIS OF C-N BOND CLEAVAGE BY THE GLYCYL ENZYME CHOLINE TRIMETHYLAMINE-LYASE. CELL CHEM BIOL V. 23 1206 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:901;
A:907;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
CHT A:908;
B:902;
Valid;
Valid;
none;
none;
submit data
104.171 C5 H14 N O C[N+]...
MLI A:904;
A:905;
B:901;
A:903;
A:906;
A:902;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FAW 1.85 Å EC: 4.3.99.4 T502A MUTANT OF CHOLINE TMA-LYASE DESULFOVIBRIO ALASKENSIS MUTANT RADICAL LYASE
Ref.: MOLECULAR BASIS OF C-N BOND CLEAVAGE BY THE GLYCYL ENZYME CHOLINE TRIMETHYLAMINE-LYASE. CELL CHEM BIOL V. 23 1206 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5FAU - CHT C5 H14 N O C[N+](C)(C....
2 5FAW - CHT C5 H14 N O C[N+](C)(C....
3 5FAY - CHT C5 H14 N O C[N+](C)(C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5A0U - CHT C5 H14 N O C[N+](C)(C....
2 5FAU - CHT C5 H14 N O C[N+](C)(C....
3 5FAW - CHT C5 H14 N O C[N+](C)(C....
4 5FAY - CHT C5 H14 N O C[N+](C)(C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5A0U - CHT C5 H14 N O C[N+](C)(C....
2 5FAU - CHT C5 H14 N O C[N+](C)(C....
3 5FAW - CHT C5 H14 N O C[N+](C)(C....
4 5FAY - CHT C5 H14 N O C[N+](C)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CHT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CHT 1 1
2 ETM 0.411765 0.78125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FAW; Ligand: CHT; Similar sites found: 34
This union binding pocket(no: 1) in the query (biounit: 5faw.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VW1 DAN 0.02334 0.40207 1.14778
2 4M52 FAD 0.03822 0.41669 1.71674
3 3VP6 HLD 0.02105 0.41234 1.76125
4 1UKZ AMP 0.01982 0.40745 1.97044
5 1UKZ ADP 0.03784 0.40745 1.97044
6 2WME NAP 0.02374 0.40169 2.04082
7 2WOX NDP 0.04095 0.40768 2.04499
8 4Y85 499 0.01985 0.40193 2.40964
9 1YIQ PQQ 0.009082 0.42662 2.46734
10 5X1M DHB 0.02831 0.41201 2.53165
11 3T4L ZEA 0.02238 0.40119 2.59259
12 1GQ2 NAP 0.0234 0.41524 2.7027
13 5TO8 7FM 0.04194 0.41004 3.5461
14 2SFP PPI 0.0109 0.4151 3.60825
15 4WKB TDI 0.02168 0.4071 3.68852
16 1UA4 BGC 0.005407 0.4208 3.73626
17 1UA4 GLC 0.005407 0.4208 3.73626
18 4WCX MET 0.01081 0.40182 4.79167
19 5KGS 6SR 0.01508 0.44003 4.814
20 1Z83 AP5 0.033 0.41068 5.61225
21 2YKL NLD 0.01711 0.40099 5.66038
22 2HJR APR 0.03237 0.40108 5.79268
23 5KY3 GFB 0.01543 0.41792 6.19718
24 3ITJ FAD 0.02896 0.42893 6.21302
25 2WVZ KIF 0.01548 0.40316 6.58602
26 3OGN 3OG 0.01551 0.4093 7.25806
27 2YBQ SAH 0.01212 0.44528 8.56164
28 1GXS DKA 0.0101 0.40708 9.49367
29 3GGU 017 0.04228 0.40024 10.101
30 4X7Y SAH 0.02948 0.42213 10.9489
31 3QXV MTX 0.01871 0.40516 11.1111
32 4CUB GAL NAG 0.002709 0.43675 11.4754
33 3B1Q NOS 0.0006886 0.40855 13.8037
34 2YAJ 4HP 0.00002429 0.54225 38.0368
Pocket No.: 2; Query (leader) PDB : 5FAW; Ligand: CHT; 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: 5faw.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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