Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1295;
B:1295;
C:1295;
D:1295;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
N6A A:1294;
B:1294;
C:1294;
D:1294;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.073 uM
386.425 C18 H18 N4 O4 S CN(C1...
PO4 A:1296;
C:1296;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
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 6 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 (22)
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 1LVW - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
50% Homology Family (22)
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 1LVW - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: N6A; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 N6A 1 1
2 JWT 0.796875 0.948052
3 BBE 0.746269 0.986486
4 KKT 0.647059 0.853659
5 HNR 0.61194 0.888889
6 N5Y 0.555556 0.767123
7 Y46 0.486111 0.934211
8 NWL 0.478261 0.688312
9 4WF 0.426471 0.675325
10 BZ0 0.421053 0.72
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ASJ; Ligand: N6A; Similar sites found: 145
This union binding pocket(no: 1) in the query (biounit: 4asj.bio1) has 94 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1G0N PHH 0.003154 0.40629 1.41343
2 3U4C NDP 0.001413 0.40336 1.77936
3 2AE2 PTO 0.00353 0.40361 1.92308
4 2AE2 NAP 0.00353 0.40361 1.92308
5 4DEM YS4 0.002312 0.43632 2.04778
6 4OJ8 AKG 0.0002349 0.4083 2.04778
7 2YVF NAD 0.008011 0.40662 2.04778
8 2YVF FAD 0.007709 0.40656 2.04778
9 1V35 NAI 0.00339 0.40522 2.04778
10 2HMT NAI 0.001414 0.42407 2.08333
11 1KGQ NPI 0.005824 0.41819 2.18978
12 1KGQ SCO 0.006139 0.41819 2.18978
13 1H82 GZZ 0.005621 0.41152 2.38908
14 1H82 FAD 0.004905 0.41152 2.38908
15 3ZV6 4HB 0.001556 0.4178 2.4911
16 3ZV6 NAD 0.001451 0.4178 2.4911
17 3UXL CFI 0.001187 0.42078 2.73038
18 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.002248 0.41837 2.73038
19 3T31 FAD 0.003833 0.41385 2.73038
20 2GJN NIS 0.0007206 0.41122 2.73038
21 2GJN FMN 0.0006565 0.40923 2.73038
22 3T31 DCQ 0.005877 0.40871 2.73038
23 1GAD NAD 0.0007841 0.40845 2.73038
24 1RP0 AHZ 0.003741 0.42259 2.8169
25 3RFV 15L 0.0014 0.40045 2.99625
26 4A8H PUW 0.0003581 0.42487 3.07167
27 2IXB A2G 0.001079 0.41888 3.07167
28 2IXB NAD 0.000598 0.41837 3.07167
29 2ZB3 NDP 0.0006796 0.41359 3.07167
30 1SZD APR 0.001264 0.41301 3.07167
31 1ME8 RVP 0.01055 0.41047 3.07167
32 3KO8 NAD 0.001486 0.40685 3.07167
33 1ZK7 FAD 0.004311 0.40541 3.07167
34 3MB5 SAM 0.005765 0.40441 3.13725
35 2RH4 EMO 0.002528 0.41345 3.2491
36 1KOL NAD 0.002754 0.40292 3.26633
37 3RO7 TDR 0.000641 0.41285 3.39623
38 1RYI GOA 0.001563 0.41874 3.40314
39 1PEA ACM 0.000718 0.48676 3.41297
40 1VDC FAD 0.0007958 0.43279 3.41297
41 3EAU PDN 0.00527 0.42178 3.41297
42 3EAU NDP 0.00527 0.42178 3.41297
43 1E8G FCR 0.01692 0.40755 3.41297
44 1E8G FAD 0.01785 0.40755 3.41297
45 1G8S MET 0.0006759 0.47158 3.47826
46 1YBH FAD 0.008469 0.41714 4.09556
47 4L1F COS 0.0004919 0.40959 4.09556
48 4PVV HO4 0.002093 0.40918 4.09556
49 4L1F FAD 0.002028 0.40496 4.09556
50 4BJZ P3A 0.01273 0.40414 4.09556
51 4BJZ FAD 0.01273 0.40414 4.09556
52 3Q9T FAY 0.003885 0.40011 4.09556
53 1X1T NAD 0.008163 0.4113 4.23077
54 3WSJ MK1 0.003951 0.40849 4.31034
55 3IU9 T07 0.005454 0.41059 4.51389
56 1D6H COA 0.001366 0.42075 4.77816
57 2BJK NAD 0.002029 0.42247 5.11945
58 3LZW NAP 0.00285 0.42073 5.11945
59 1JQI CAA 0.0002744 0.41937 5.11945
60 4FWE FAD 0.001692 0.41756 5.11945
61 1JQI FAD 0.001258 0.4143 5.11945
62 3LZW FAD 0.001876 0.41078 5.11945
63 2J07 FAD 0.004152 0.40859 5.11945
64 2J07 HDF 0.004152 0.40859 5.11945
65 2HGS ADP 0.0004706 0.40684 5.11945
66 3OND ADN 0.006513 0.4009 5.11945
67 3OND NAD 0.006513 0.4009 5.11945
68 4O1M NAD 0.001906 0.40059 5.11945
69 2O4J VD4 0.0008315 0.40764 5.13699
70 1OAA OAA 0.001789 0.41673 5.40541
71 2CKM AA7 0.001372 0.41864 5.46075
72 1GSA ADP 0.002884 0.41327 5.46075
73 4K5S FAD 0.001453 0.40848 5.46075
74 4K5S PM0 0.004183 0.40848 5.46075
75 2C9O ADP 0.01177 0.40425 5.46075
76 3S7O LBV 0.001826 0.40258 5.46075
77 1EP2 ORO 0.002619 0.40129 5.46075
78 3KMZ EQO 0.001311 0.40135 5.6391
79 1MVN PCO 0.008651 0.40232 5.74163
80 1R6D DAU 0.001533 0.42636 5.80205
81 3FPZ AHZ 0.009317 0.4125 5.80205
82 2C7G ODP 0.0022 0.42244 6.14334
83 2C7G FAD 0.004585 0.41183 6.14334
84 4GYW UDP 0.001288 0.40888 6.14334
85 2XVE FAD 0.007476 0.40771 6.14334
86 1M7Y PPG 0.001897 0.40066 6.14334
87 3TN7 NJP 0.0005664 0.41913 6.22568
88 2F01 BTN 0.01356 0.40019 6.29921
89 4W6Z 8ID 0.0006365 0.42418 6.48464
90 4LWA Q13 0.001594 0.41428 6.48464
91 1SB8 UD2 0.004343 0.41036 6.48464
92 1SB8 NAD 0.003493 0.41036 6.48464
93 1KY8 NAP 0.01599 0.4085 6.48464
94 3I28 34N 0.00461 0.40528 6.48464
95 2BLE 5GP 0.00132 0.4335 6.82594
96 3F3E LEU 0.0006774 0.4245 6.82594
97 1DR1 HBI 0.001545 0.41248 6.87831
98 1DR1 NAP 0.001545 0.41248 6.87831
99 4IAE 1DX 0.005489 0.40715 6.87831
100 3PVT 3HC 0.001244 0.41564 6.94981
101 3OIG NAD 0.001848 0.42824 7.14286
102 2QA1 FAD 0.001302 0.41258 7.16724
103 2V6O FAD 0.01277 0.40521 7.16724
104 2YB9 HA0 0.001563 0.40339 7.16724
105 3D2M COA 0.01415 0.41318 7.50853
106 4CS4 ANP 0.002937 0.40312 7.66423
107 2Q2V NAD 0.001888 0.40211 7.84314
108 1FIQ SAL 0.0004473 0.42392 7.84983
109 1DLJ NAI 0.006666 0.40219 7.84983
110 1N9L FMN 0.0001181 0.41364 8.25688
111 1M5B BN1 0.002606 0.42137 8.36502
112 3S9K CIT 0.001925 0.50351 8.47458
113 4CMF PXG 0.003002 0.41438 8.53242
114 4DEC UDP 0.0008819 0.40683 8.53242
115 4DEC 3PG 0.0008819 0.40683 8.53242
116 4IEN GDP 0.0009954 0.40595 8.58896
117 4HA6 FAD 0.004 0.40469 8.87372
118 3K7M FAD 0.008662 0.40048 8.87372
119 1I2B USQ 0.009597 0.42687 8.91089
120 1I2B NAD 0.009597 0.42687 8.91089
121 1I2B UPG 0.009597 0.42687 8.91089
122 1UNB PN1 0.00214 0.41642 9.89761
123 1UNB AKG 0.002188 0.41322 9.89761
124 1JA9 NDP 0.005345 0.41688 10.219
125 2F2U M77 0.0007336 0.44418 10.5802
126 2R40 EPH 0.0002863 0.42802 10.9023
127 1G41 ADP 0.005033 0.40963 10.9215
128 1SNY NAP 0.0001552 0.43081 11.2628
129 3I3X U22 0.01072 0.40104 11.583
130 4INB 1F6 0.0003102 0.40322 11.6438
131 3R35 4CO 0.001433 0.40601 11.9205
132 1Q3Q ANP 0.006937 0.40466 12.628
133 1A8R GTP 0.0003802 0.40024 12.6697
134 1Z45 NAD 0.001305 0.40593 12.9693
135 2QQ0 THM 0.001755 0.40032 13.0435
136 1OFH ADP 0.00575 0.40977 13.2184
137 1NVV GNP 0.001183 0.43203 13.8554
138 1V7R CIT 0.01911 0.43081 13.9785
139 2GJ3 FAD 0.0003037 0.40533 14.1667
140 2V7T SAH 0.01866 0.40501 15.0171
141 3K3K A8S 0.0003555 0.40281 15.1659
142 1L3I SAH 0.001317 0.40129 15.625
143 1TDF NAP 0.0005807 0.4537 18.0887
144 1HV9 UD1 0.003205 0.40895 20.1365
145 2EWM NAD 0.001711 0.40349 21.2851
Pocket No.: 2; Query (leader) PDB : 4ASJ; Ligand: N6A; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 4asj.bio3) has 133 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q1S NAI 0.0007214 0.41393 2.38908
2 1V5F FAD 0.03078 0.4011 2.73038
3 1V5F TPP 0.03078 0.4011 2.73038
4 1U7Z PMT 0.0008427 0.40014 5.75221
5 1T26 NAI 0.01335 0.40052 5.80205
6 1T26 GBD 0.01335 0.40052 5.80205
7 2WA4 069 0.005352 0.41284 6.82594
8 1EDO NAP 0.005205 0.40397 8.60656
9 4OYA 1VE 0.008396 0.40935 15.6997
Pocket No.: 3; Query (leader) PDB : 4ASJ; Ligand: N6A; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 4asj.bio2) has 132 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1CX9 NHP 0.007731 0.40052 4.09556
Pocket No.: 4; Query (leader) PDB : 4ASJ; Ligand: N6A; Similar sites found: 54
This union binding pocket(no: 4) in the query (biounit: 4asj.bio4) has 94 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1G0N NDP 0.003495 0.40166 1.41343
2 2HGZ PBF 0.0009908 0.40188 1.70648
3 1SAY PYR 0.02693 0.40797 2.04778
4 1JIL 485 0.0003208 0.40504 2.04778
5 1D7O NAD 0.01618 0.40449 2.38908
6 1D7O TCL 0.01618 0.40449 2.38908
7 2YYJ 4HP 0.01163 0.40992 2.73038
8 2YYJ FAD 0.01163 0.40992 2.73038
9 1S8F GDP 0.001304 0.40142 2.82486
10 1H6C SIN 0.00299 0.40502 3.07167
11 1R37 NAD 0.002273 0.40333 3.07167
12 1BDB NAD 0.005619 0.4173 3.2491
13 2OYS FMN 0.0005699 0.40048 3.30579
14 1RYI FAD 0.001888 0.41592 3.40314
15 1YB5 NAP 0.002507 0.40191 3.41297
16 1VQ2 DDN 0.01071 0.40204 3.62694
17 1RM0 D6P 0.004476 0.40745 3.75427
18 3FC4 EDO 0.002714 0.4184 4.09556
19 3JYN NDP 0.0008281 0.41652 4.09556
20 4CKU P2F 0.00584 0.40256 4.09556
21 1J5P NAD 0.001515 0.40089 4.34783
22 4AT0 FAD 0.002484 0.41553 4.77816
23 2XD9 XD9 0.04816 0.40195 4.79042
24 2GDZ NAD 0.0005388 0.41836 5.24345
25 4QCK ASD 0.0002611 0.42187 5.80205
26 1TV5 FMN 0.001725 0.41524 5.80205
27 1R6D NAD 0.004794 0.40962 5.80205
28 1A27 NAP 0.001971 0.40012 5.88235
29 2XCG XCG 0.00156 0.40341 6.14334
30 3RK0 AMP 0.00007197 0.40218 6.32911
31 3C2O NTM 0.0217 0.40339 6.48464
32 2DTX BMA 0.00305 0.40473 6.81818
33 2RHW C0E 0.004302 0.41642 7.06714
34 1LTH NAD 0.00278 0.41722 7.16724
35 4CS4 AXZ 0.003359 0.40731 7.66423
36 1FIQ MTE 0.001552 0.40349 7.84983
37 2FH5 GTP 0.003633 0.40613 7.94393
38 1GR0 NAD 0.009529 0.40995 8.53242
39 3E8N ATP 0.003326 0.40649 9.21502
40 3E8N VRA 0.003326 0.40649 9.21502
41 3NKS FAD 0.00167 0.41135 10.5802
42 3L02 CP 0.001385 0.40784 10.5802
43 3L02 SN0 0.001385 0.40784 10.5802
44 2E2R 2OH 0.002805 0.4003 10.6557
45 2IMP NAI 0.004842 0.42316 10.9215
46 4PLG OXM 0.001797 0.41028 10.9215
47 4PLG NAI 0.001797 0.41028 10.9215
48 1C0I FAD 0.005237 0.40247 11.6041
49 1C0I BE2 0.005237 0.40247 11.6041
50 1Z45 UPG 0.0003052 0.40157 12.9693
51 4KGD TDP 0.004862 0.4184 15.6997
52 4KGD FAD 0.005053 0.4184 15.6997
53 1TDF FAD 0.00512 0.40369 18.0887
54 2PR5 FMN 0.002668 0.40045 18.9394
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