Receptor
PDB id Resolution Class Description Source Keywords
5A0U 2.4 Å EC: 4.-.-.- STRUCTURE OF CUTC CHOLINE LYASE CHOLINE BOUND FORM FROM KLEB PNEUMONIAE. KLEBSIELLA PNEUMONIAE LYASE CUTC CHOLINE TMA LYASE GLYCYL RADICAL ENZYME
Ref.: STRUCTURE AND FUNCTION OF CUTC CHOLINE LYASE FROM H MICROBIOTA BACTERIUM KLEBSIELLA PNEUMONIAEE J.BIOL.CHEM. V. 290 21732 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CHT H:2000;
G:2000;
F:2000;
B:2000;
E:2000;
A:2000;
D:2000;
C:2000;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
104.171 C5 H14 N O C[N+]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A0U 2.4 Å EC: 4.-.-.- STRUCTURE OF CUTC CHOLINE LYASE CHOLINE BOUND FORM FROM KLEB PNEUMONIAE. KLEBSIELLA PNEUMONIAE LYASE CUTC CHOLINE TMA LYASE GLYCYL RADICAL ENZYME
Ref.: STRUCTURE AND FUNCTION OF CUTC CHOLINE LYASE FROM H MICROBIOTA BACTERIUM KLEBSIELLA PNEUMONIAEE J.BIOL.CHEM. V. 290 21732 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 5A0U - 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 : 5A0U; Ligand: CHT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5a0u.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5A0U; 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: 5a0u.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5A0U; Ligand: CHT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5a0u.bio5) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5A0U; Ligand: CHT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5a0u.bio5) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5A0U; Ligand: CHT; Similar sites found: 28
This union binding pocket(no: 5) in the query (biounit: 5a0u.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YIQ PQQ 0.01099 0.42236 1.45138
2 5UR1 YY9 0.04327 0.40206 1.92926
3 2O1S TDP 0.01708 0.40523 2.0934
4 1ITZ TPP 0.02556 0.40646 2.22222
5 1ZOA 140 0.04494 0.40646 2.32558
6 5DX0 SFG 0.03659 0.40103 2.5788
7 4N7C AEF 0.009432 0.4118 2.84091
8 5L9B AKG 0.007354 0.4042 3.1746
9 4FHD EEM 0.04348 0.40308 3.26087
10 4FHD 0TT 0.04348 0.40308 3.26087
11 3ITJ FAD 0.02622 0.43137 3.84615
12 5THQ NDP 0.02265 0.4172 4.04412
13 1VLH PNS 0.02464 0.40086 4.04624
14 3NUG NAD 0.03632 0.40731 4.04858
15 4CUB GAL NAG 0.002767 0.43511 4.91803
16 2WVZ KIF 0.01082 0.41092 5.51075
17 2Q2V NAD 0.03031 0.41378 5.88235
18 3T4L ZEA 0.01441 0.41093 7.40741
19 5G5G MCN 0.02644 0.4201 7.42358
20 2X2M X2M 0.01721 0.4123 7.64331
21 5VQ4 ICS 0.01152 0.42754 7.72358
22 5DKK FMN 0.01783 0.40807 10.3448
23 3B1M KRC 0.01758 0.41181 10.6007
24 2FDW D3G 0.007631 0.40414 11.1345
25 4GFD 0YB 0.009249 0.4295 11.2195
26 4WUJ FMN 0.01881 0.40688 11.5646
27 2WSB NAD 0.04453 0.41129 11.811
28 2YAJ 4HP 0.0003236 0.48654 43.522
Pocket No.: 6; Query (leader) PDB : 5A0U; Ligand: CHT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5a0u.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5A0U; Ligand: CHT; Similar sites found: 26
This union binding pocket(no: 7) in the query (biounit: 5a0u.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UA4 BGC 0.009712 0.40365 1.97802
2 1UA4 GLC 0.009712 0.40365 1.97802
3 4PYW ACE THR THR ALA ILE NH2 0.02314 0.40456 2.22772
4 4WZ8 3W7 0.04109 0.41026 2.3407
5 3B1Q NOS 0.0008773 0.40913 2.45399
6 5G3N X28 0.01932 0.40541 3.14961
7 1Z83 AP5 0.04311 0.40056 3.57143
8 2SFP PPI 0.01404 0.40507 3.60825
9 4USF 6UI 0.01276 0.4177 3.61842
10 3W2E NAD 0.04149 0.40917 4.05904
11 3W2E FAD 0.04149 0.40917 4.05904
12 2ZE7 DST 0.0322 0.40001 4.34783
13 4X7Y SAH 0.02947 0.41811 5.10949
14 5T2U NAP 0.04551 0.40036 5.24194
15 1G8K MGD 0.04393 0.40512 5.26316
16 1RO7 CSF 0.03147 0.40052 5.40541
17 3FSY SCA 0.02894 0.4024 5.42169
18 4WKB TDI 0.01914 0.40562 5.7377
19 4WCX MET 0.007672 0.41481 5.83333
20 5JKG 6LF 0.01992 0.42256 6.43087
21 1YQS BSA 0.04504 0.4006 6.87679
22 3QXV MTX 0.01735 0.40248 7.93651
23 5N87 N66 0.02933 0.41157 8.6262
24 3E7O 35F 0.03616 0.40236 9.72222
25 2X4Z X4Z 0.02693 0.41248 11.1486
26 4NG2 OHN 0.02286 0.40331 27.4336
Pocket No.: 8; Query (leader) PDB : 5A0U; Ligand: CHT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 5a0u.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 5A0U; Ligand: CHT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 5a0u.bio4) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 5A0U; Ligand: CHT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 5a0u.bio4) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 5A0U; Ligand: CHT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 5a0u.bio6) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 5A0U; Ligand: CHT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 5a0u.bio6) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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