Receptor
PDB id Resolution Class Description Source Keywords
1IIM 2.1 Å EC: 2.7.7.24 THYMIDYLYLTRANSFERASE COMPLEXED WITH TTP SALMONELLA ENTERICA TRANSFERASE
Ref.: STRUCTURE, MECHANISM AND ENGINEERING OF A NUCLEOTIDYLYLTRANSFERASE AS A FIRST STEP TOWARD GLYCORANDOMIZATION. NAT.STRUCT.BIOL. V. 8 545 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TTP A:501;
A:504;
B:502;
B:503;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
482.168 C10 H17 N2 O14 P3 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IIM 2.1 Å EC: 2.7.7.24 THYMIDYLYLTRANSFERASE COMPLEXED WITH TTP SALMONELLA ENTERICA TRANSFERASE
Ref.: STRUCTURE, MECHANISM AND ENGINEERING OF A NUCLEOTIDYLYLTRANSFERASE AS A FIRST STEP TOWARD GLYCORANDOMIZATION. NAT.STRUCT.BIOL. V. 8 545 2001
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1IIM - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
2 1IIN - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
3 1MP3 - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
4 1MP4 - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
5 3PKQ - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
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: TTP; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 TTP 1 1
2 TYD 0.884058 1
3 TMP 0.760563 0.985714
4 TLO 0.722892 0.945205
5 DAU 0.701149 0.932432
6 TRH 0.689655 0.932432
7 1JB 0.689655 0.932432
8 18T 0.689655 0.932432
9 3R2 0.689655 0.92
10 TDX 0.689655 0.945205
11 T3Q 0.674157 0.907895
12 T3F 0.674157 0.907895
13 DWN 0.674157 0.907895
14 3YN 0.674157 0.932432
15 T46 0.666667 0.932432
16 0N2 0.666667 0.896104
17 MMF 0.659341 0.907895
18 0FX 0.659341 0.907895
19 QDM 0.645161 0.896104
20 FNF 0.638298 0.92
21 1YF 0.638298 0.92
22 JHZ 0.638298 0.884615
23 AKM 0.638298 0.886076
24 4TG 0.631579 0.92
25 D3T 0.62963 0.971831
26 TBD 0.62963 0.958904
27 DUT 0.62963 0.957143
28 T5A 0.61165 0.841463
29 LLT 0.605634 0.873239
30 THM 0.605634 0.873239
31 ATY 0.6 0.945205
32 QUH 0.588235 0.907895
33 FUH 0.588235 0.907895
34 AZD 0.586207 0.907895
35 UFP 0.56962 0.905405
36 0DN 0.567568 0.833333
37 DCP 0.55814 0.891892
38 5HU 0.54321 0.971831
39 BRU 0.54321 0.905405
40 DUD 0.542169 0.957143
41 DT DT DT DT DT 0.541667 0.945205
42 DT DT PST 0.540816 0.881579
43 5IU 0.536585 0.905405
44 FDM 0.536585 0.918919
45 NYM 0.536585 0.958333
46 ABT 0.531915 0.884615
47 T3P 0.531646 0.943662
48 THP 0.53012 0.971429
49 D4T 0.528736 0.928571
50 6U4 0.521277 0.848101
51 ATM 0.517241 0.894737
52 TQP 0.512605 0.864198
53 7SG 0.512605 0.864198
54 TXS 0.512195 0.789474
55 TPE 0.510204 0.894737
56 T4K 0.508333 0.853659
57 T5K 0.508333 0.853659
58 BVP 0.5 0.944444
59 T3S 0.5 0.789474
60 8DG 0.489583 0.829268
61 YYY 0.477273 0.891892
62 2DT 0.47561 0.957747
63 DT DT DT 0.473118 0.878378
64 4TA 0.469565 0.807229
65 DT ME6 DT 0.468468 0.87013
66 D4D 0.449438 0.928571
67 DU 0.447059 0.942857
68 UMP 0.447059 0.942857
69 AZZ 0.447059 0.779221
70 DUP 0.430108 0.930556
71 UTP 0.428571 0.875
72 8DD 0.424242 0.8125
73 WMJ 0.42 0.761905
74 DDN 0.418605 0.942857
75 8GD 0.418367 0.829268
76 DGT 0.415842 0.759036
77 UC5 0.406593 0.943662
78 ID2 0.402439 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IIM; Ligand: TTP; 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: 1iim.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1IIM; Ligand: TTP; Similar sites found: 116
This union binding pocket(no: 2) in the query (biounit: 1iim.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KPE TM3 0.02177 0.41861 None
2 2RDT 2RD 0.0005806 0.41255 1.36986
3 2BH9 NAP 0.008446 0.40664 1.36986
4 2JGS BTN 0.02542 0.40832 1.53846
5 1Y42 TYR 0.002366 0.45252 1.71233
6 2Q37 3AL 0.00534 0.44208 1.71233
7 1NYT NAP 0.001742 0.40439 1.84502
8 3MAG 3MA 0.0009665 0.5188 2.05479
9 1O9U ADZ 0.001988 0.49181 2.05479
10 3F3E LEU 0.00006409 0.41275 2.05479
11 4CKU P2F 0.00028 0.4077 2.05479
12 1PEA ACM 0.000816 0.50309 2.39726
13 2QV7 ADP 0.000388 0.45868 2.39726
14 1TUV VK3 0.002938 0.48276 2.63158
15 1WDA BAG 0.002672 0.44472 2.73973
16 2F2U M77 0.005893 0.42513 2.73973
17 2C5S AMP 0.009996 0.41978 2.73973
18 1GR0 NAD 0.001101 0.40865 2.73973
19 4Q0A 4OA 0.005188 0.40757 2.73973
20 2PFZ PCA 0.04708 0.40387 2.73973
21 1EDO NAP 0.0003312 0.42095 2.86885
22 3FPZ AHZ 0.0004885 0.42147 3.08219
23 1TDF NAP 0.0004805 0.41772 3.08219
24 1TDF FAD 0.0001109 0.41741 3.08219
25 3CIP ATP 0.0001694 0.40812 3.08219
26 2VOH CIT 0.01753 0.4242 3.18471
27 2YQS UD1 0.000001341 0.55522 3.42466
28 1RZM PEP 0.002489 0.45154 3.42466
29 1RZM E4P 0.006539 0.4499 3.42466
30 2OEG UPG 0.00001219 0.43536 3.42466
31 4IV9 TSR 0.02169 0.41767 3.42466
32 4IXW IXW 0.01318 0.41454 3.54331
33 1EJE FMN 0.002877 0.41704 3.64583
34 2Z9V PXM 0.008821 0.42689 3.76712
35 3Q9T FAY 0.0001768 0.40281 3.76712
36 4L1F COS 0.00363 0.40003 3.76712
37 1IG3 VIB 0.0009064 0.40136 3.80228
38 3ALT MLB 0.02461 0.40789 3.82166
39 1G8S MET 0.004533 0.45132 3.91304
40 3A2Y TS5 0.006099 0.40847 4.06091
41 1Z44 NPO 0.02934 0.44389 4.10959
42 2O2C G6Q 0.005836 0.4129 4.10959
43 3T31 DCQ 0.0003622 0.41203 4.10959
44 3A1I UNU 0.01271 0.41099 4.10959
45 1Z44 FMN 0.01035 0.40684 4.10959
46 3FC4 EDO 0.0007102 0.40141 4.10959
47 3BY8 MLT 0.01445 0.4328 4.22535
48 1JV1 UD1 0.000003558 0.47533 4.45205
49 3PLN U5P 0.002647 0.45035 4.45205
50 1FL2 FAD 0.000148 0.40728 4.45205
51 4KS7 X4Z 0.01301 0.40267 4.45205
52 4P4T GDP 0.00548 0.40669 4.79452
53 1ME8 RVP 0.001585 0.40649 4.79452
54 1I52 CTP 0.00000571 0.46552 5.08475
55 1TV5 ORO 0.0003037 0.46029 5.13699
56 2ICY UPG 0.00001878 0.4331 5.13699
57 2XVE FAD 0.0004028 0.41401 5.13699
58 1TV5 N8E 0.004202 0.41096 5.13699
59 4CVN ADP 0.04756 0.40701 5.2356
60 4COQ SAN 0.004129 0.45327 5.47945
61 3HB5 E2B 0.0008761 0.41729 5.47945
62 2GND MAN 0.02831 0.41814 5.55556
63 2GN3 MMA 0.02963 0.40334 5.55556
64 1VL8 NAP 0.000256 0.4084 5.99251
65 3IPQ 965 0.0003895 0.41214 6.00707
66 3DGB MUC 0.00115 0.44989 6.16438
67 4E28 9MZ 0.02362 0.4169 6.16438
68 4E28 0MZ 0.03491 0.40412 6.16438
69 1W7J ADP BEF 0.00804 0.40391 6.16438
70 2JAC GSH 0.03382 0.41641 6.36364
71 1V6A TRE 0.001221 0.47172 6.50685
72 4PQG NAG 0.04763 0.40322 6.50685
73 2QQ0 ANP 0.00004938 0.40324 6.52174
74 3S9K CIT 0.001168 0.55062 6.77966
75 2NXW TPP 0.0000325 0.40996 6.84932
76 3F81 STT 0.009599 0.45527 7.10383
77 1JQN DCO 0.02788 0.40837 7.19178
78 1EP2 ORO 0.00006049 0.40822 7.19178
79 3GX0 GDS 0.005557 0.40309 7.44186
80 4DEM YS4 0.0002521 0.43117 7.87671
81 4F4S EFO 0.00409 0.44187 7.89474
82 3SHR CMP 0.003253 0.43603 8.21918
83 1SS4 GSH 0.009058 0.47004 8.49673
84 1SS4 CIT 0.0174 0.41511 8.49673
85 1V35 NAI 0.0002695 0.4017 8.56164
86 2PP3 LGT 0.0005189 0.45878 9.24658
87 3OH3 UAD 0.000007535 0.44857 9.24658
88 2RHQ GAX 0.001976 0.41222 9.24658
89 2E1A MSE 0.001222 0.4595 9.33333
90 2BLE 5GP 0.0008629 0.40319 9.93151
91 2WA4 069 0.00244 0.43649 10.274
92 3P3N AKG 0.01249 0.43022 10.274
93 4UOX PLP PUT 0.01782 0.40808 10.9589
94 1FRW GTP 0.003602 0.44496 11.3402
95 1N9L FMN 0.000233 0.45736 11.9266
96 1YOA FMN 0.007887 0.47734 11.9497
97 1YOA FAD 0.002055 0.41163 11.9497
98 1WVC CTP 0.000001385 0.46074 11.9691
99 4FOU C2E 0.02827 0.42098 12.8205
100 2IYG FMN 0.0008626 0.45502 12.9032
101 3ZPG 5GP 0.001075 0.50605 13.0137
102 1YRX FMN 0.001241 0.44367 13.2231
103 2YC5 6BC 0.0001004 0.40322 14.4737
104 1MXI SAH 0.002365 0.42018 15.625
105 2V5E SCR 0.000364 0.54238 17.8218
106 2FYU FDN 0.0003569 0.45052 19.3548
107 2QLX RM4 0.03348 0.41456 20.3704
108 4JD0 1KH 0.0008078 0.5054 21.5139
109 1C1L GAL BGC 0.006522 0.44996 23.3577
110 1YP4 ADQ 0.0000004327 0.48277 24.3151
111 4KQL 1SG 0.000001549 0.51263 30.137
112 1FWY UD1 0.00000001921 0.49143 30.8219
113 1HV9 UD1 0.00000002543 0.48775 30.8219
114 4G87 UD1 0.000000009119 0.55673 34.2466
115 2PA4 UPG 0.0000000003901 0.60136 34.9315
116 3JUK UPG 0.000000000295 0.58638 44.8399
Pocket No.: 3; Query (leader) PDB : 1IIM; Ligand: TTP; 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: 1iim.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1IIM; Ligand: TTP; 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: 1iim.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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