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Receptor
PDB id Resolution Class Description Source Keywords
4ARW 2.2 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1294;
B:1294;
C:1294;
C:1295;
D:1294;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GOL B:1295;
D:1295;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HNR A:400;
B:400;
C:400;
D:400;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.21 uM
352.409 C15 H20 N4 O4 S CCCCN...
MES A:450;
B:450;
C:450;
D:450;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
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 ic50 = 0.073 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 ic50 = 0.21 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL ic50 = 1.14 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 ic50 = 0.073 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 ic50 = 0.21 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL ic50 = 1.14 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 ic50 = 0.073 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 ic50 = 0.21 uM HNR C15 H20 N4 O4 S CCCCN1C(=C....
11 3ZLL ic50 = 1.14 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: HNR; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 HNR 1 1
2 N6A 0.61194 0.888889
3 942 0.555556 0.7875
4 JWT 0.493506 0.847059
5 BBE 0.4625 0.901235
6 KKT 0.454545 0.939024
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: 63
This union binding pocket(no: 1) in the query (biounit: 4asj.bio1) has 94 residues
No: Leader PDB Ligand Sequence Similarity
1 4RJD TFP None
2 5NNT DPV None
3 6BOC RIM None
4 6BKK 308 None
5 6BOC EU7 None
6 6BKL RIM None
7 1UO5 PIH None
8 6BKL EU7 None
9 1RL4 BL5 1.06383
10 4DDY DN6 1.52091
11 1Q7E MET 1.70648
12 2B6N ALA PRO THR 1.79856
13 4WGF HX2 1.95122
14 3E70 GDP 2.38908
15 1TKU 5RP 2.94118
16 3B9Z CO2 3.07167
17 5NM7 GLY 3.38346
18 5FJJ MAN 3.41297
19 4G86 BNT 3.52113
20 3UN3 G16 3.75427
21 4V3I ASP LEU THR ARG PRO 3.89105
22 1T10 F6P 4.09556
23 2YFB SIN 4.26357
24 4UCC ZKW 4.29185
25 4WEI GLC GAL 4.33213
26 2GWH PCI 4.43686
27 4LIK CIT 4.43686
28 1M2Z BOG 4.66926
29 5OSW DIU 4.77816
30 5FPN KYD 4.77816
31 2BO4 FLC 4.77816
32 5FPE 3TR 4.77816
33 3KL3 DHI 4.77816
34 5LX9 OLB 4.77816
35 1JGS SAL 5.07246
36 2VAR AMP 5.11945
37 3WUR O4B 5.26316
38 2YVE MBT 5.40541
39 5A4W QCT 5.66038
40 1XZ3 ICF 5.74713
41 3W9F I3P 5.76923
42 5L3S G 6.14334
43 1XPJ TLA 6.34921
44 3LL5 IP8 6.4257
45 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 6.48464
46 6DZN AE3 7.07965
47 3AI3 SOE 7.22433
48 3TDC 0EU 7.84983
49 4F4S EFO 7.89474
50 2HZL PYR 8.19113
51 1I1Q TRP 8.19113
52 1NU4 MLA 8.24742
53 1T0S BML 9.30233
54 2OG2 MLI 9.89761
55 3KP6 SAL 10.596
56 43CA NPO 11.9658
57 6C0B MLI 12.628
58 5OYH T99 12.9534
59 5Z84 CHD 13.5593
60 5FH7 5XL 14.5161
61 3IWD M2T 19.3548
62 4WG0 CHD 33.3333
63 2G30 ALA ALA PHE 37.5
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: 12
This union binding pocket(no: 3) in the query (biounit: 4asj.bio3) has 133 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 6HT0 GQ8 1.29032
3 5OCQ CIT 1.40351
4 4XDA ADP 2.73038
5 3ZPG 5GP 2.73038
6 3AQT RCO 3.26531
7 3T3Z 9PL 3.41297
8 5N7O 69Y 4.97738
9 5W7B MYR 7.50853
10 1R6N 434 8.53081
11 1Q8Q MAN MMA 12.3016
12 5W97 CHD 13.5593
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: 8
This union binding pocket(no: 5) in the query (biounit: 4asj.bio2) has 132 residues
No: Leader PDB Ligand Sequence Similarity
1 3RV5 DXC None
2 5TVI MYR 2.17391
3 5CHR 4NC 2.18978
4 2NW9 FT6 4.09556
5 2D2F ADP 4.4
6 5M36 9SZ 4.80349
7 2BIF SIN 5.11945
8 3U7Q HCA 11.6041
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: 5
This union binding pocket(no: 7) in the query (biounit: 4asj.bio4) has 94 residues
No: Leader PDB Ligand Sequence Similarity
1 1PVS 7HP 1.06383
2 2FKA BEF 2.32558
3 1GZF NIR 2.36967
4 1WRA PC 3.07167
5 5TI9 NFK 5.46075
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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