Receptor
PDB id Resolution Class Description Source Keywords
4B3U 1.8 Å EC: 2.7.7.24 PSEUDOMONAS AERUGINOSA RMLA IN COMPLEX WITH ALLOSTERIC INHIB PSEUDOMONAS AERUGINOSA TRANSFERASE THYMIDYLYLTRANSFERASE ALLOSTERIC INHIBITOR
Ref.: ALLOSTERIC COMPETITIVE INHIBITORS OF THE GLUCOSE-1-THYMIDYLYLTRANSFERASE (RMLA) FROM PSEUDOMONAS AERUG ACS CHEM. BIOL. V. 8 387 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1294;
B:1294;
C:1294;
D:1294;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:1295;
C:1295;
C:1296;
D:1295;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MES A:1296;
B:1295;
C:1297;
D:1296;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
NWL A:400;
B:400;
C:400;
D:400;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 4.7 uM
260.292 C13 H16 N4 O2 CCNC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ASJ 2.25 Å EC: 2.7.7.24 PSEUDOMONAS AERUGINOSA RMLA IN COMPLEX WITH ALLOSTERIC INHIB PSEUDOMONAS AERUGINOSA TRANSFERASE
Ref.: ALLOSTERIC COMPETITIVE INHIBITORS OF THE GLUCOSE-1-THYMIDYLYLTRANSFERASE (RMLA) FROM PSEUDOMONAS AERUG ACS CHEM. BIOL. V. 8 387 2013
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4ASJ Kd = 0.028 uM N6A C18 H18 N4 O4 S CN(C1=C(N(....
2 1G1L - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
3 4B42 - 942 C16 H20 N4 O3 CCCCN1C(=C....
4 4B4G ic50 = 0.175 uM KKT C16 H22 N4 O4 S CCCCS(=O)(....
5 4B4B - GJB C12 H12 N2 O3 c1ccc(cc1)....
6 4B4M ic50 = 0.205 uM JWT C18 H17 F N4 O4 S CN(C1=C(N(....
7 3ZLK ic50 = 1.32 uM Y46 C17 H16 N4 O4 S c1ccc(cc1)....
8 4B2W - BZ0 C18 H16 N4 O3 c1ccc(cc1)....
9 1G0R - THM C10 H14 N2 O5 CC1=CN(C(=....
10 4ARW Kd = 0.074 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL Kd = 0.395 uM 4WF C11 H11 N3 O3 c1ccc(cc1)....
12 4B5B ic50 = 0.387 uM BBE C19 H20 N4 O4 S Cc1cccc(c1....
13 4ASY - N5Y C19 H18 N4 O3 CN(C1=C(N(....
14 1FXO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
15 4B3U ic50 = 4.7 uM NWL C13 H16 N4 O2 CCNC1=C(N(....
16 4B2X - NIQ C13 H22 N4 O2 CCCCN1C(=C....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4ASJ Kd = 0.028 uM N6A C18 H18 N4 O4 S CN(C1=C(N(....
2 1G1L - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
3 4B42 - 942 C16 H20 N4 O3 CCCCN1C(=C....
4 4B4G ic50 = 0.175 uM KKT C16 H22 N4 O4 S CCCCS(=O)(....
5 4B4B - GJB C12 H12 N2 O3 c1ccc(cc1)....
6 4B4M ic50 = 0.205 uM JWT C18 H17 F N4 O4 S CN(C1=C(N(....
7 3ZLK ic50 = 1.32 uM Y46 C17 H16 N4 O4 S c1ccc(cc1)....
8 4B2W - BZ0 C18 H16 N4 O3 c1ccc(cc1)....
9 1G0R - THM C10 H14 N2 O5 CC1=CN(C(=....
10 4ARW Kd = 0.074 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL Kd = 0.395 uM 4WF C11 H11 N3 O3 c1ccc(cc1)....
12 4B5B ic50 = 0.387 uM BBE C19 H20 N4 O4 S Cc1cccc(c1....
13 4ASY - N5Y C19 H18 N4 O3 CN(C1=C(N(....
14 1FXO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
15 4B3U ic50 = 4.7 uM NWL C13 H16 N4 O2 CCNC1=C(N(....
16 4B2X - NIQ C13 H22 N4 O2 CCCCN1C(=C....
17 1IIM - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
18 1IIN - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
19 1MP3 - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
20 1MP4 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
21 3PKQ - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
22 6B5E - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
23 6B5K - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
24 1LVW - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4ASJ Kd = 0.028 uM N6A C18 H18 N4 O4 S CN(C1=C(N(....
2 1G1L - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
3 4B42 - 942 C16 H20 N4 O3 CCCCN1C(=C....
4 4B4G ic50 = 0.175 uM KKT C16 H22 N4 O4 S CCCCS(=O)(....
5 4B4B - GJB C12 H12 N2 O3 c1ccc(cc1)....
6 4B4M ic50 = 0.205 uM JWT C18 H17 F N4 O4 S CN(C1=C(N(....
7 3ZLK ic50 = 1.32 uM Y46 C17 H16 N4 O4 S c1ccc(cc1)....
8 4B2W - BZ0 C18 H16 N4 O3 c1ccc(cc1)....
9 1G0R - THM C10 H14 N2 O5 CC1=CN(C(=....
10 4ARW Kd = 0.074 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL Kd = 0.395 uM 4WF C11 H11 N3 O3 c1ccc(cc1)....
12 4B5B ic50 = 0.387 uM BBE C19 H20 N4 O4 S Cc1cccc(c1....
13 4ASY - N5Y C19 H18 N4 O3 CN(C1=C(N(....
14 1FXO - TMP C10 H15 N2 O8 P CC1=CN(C(=....
15 4B3U ic50 = 4.7 uM NWL C13 H16 N4 O2 CCNC1=C(N(....
16 4B2X - NIQ C13 H22 N4 O2 CCCCN1C(=C....
17 1IIM - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
18 1IIN - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
19 1MP3 - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
20 1MP4 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
21 3PKQ - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
22 6B5E - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
23 6B5K - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
24 1LVW - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NWL; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 NWL 1 1
2 Y46 0.578125 0.701299
3 BZ0 0.569231 0.915254
4 N6A 0.478261 0.688312
5 KKT 0.472222 0.658537
6 N5Y 0.452055 0.883333
7 4WF 0.444444 0.883333
8 BBE 0.441558 0.679487
9 JWT 0.434211 0.654321
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio1) has 94 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio1) has 94 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio3) has 133 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ASJ; Ligand: N6A; 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: 4asj.bio3) has 133 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ASJ; Ligand: N6A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4asj.bio2) has 132 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4ASJ; Ligand: N6A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4asj.bio2) has 132 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4ASJ; Ligand: N6A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4asj.bio4) has 94 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4ASJ; Ligand: N6A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4asj.bio4) has 94 residues
No: Leader PDB Ligand Sequence Similarity
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