-->
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 7 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 (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: TTP; Similar ligands found: 79
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 TDX 0.689655 0.945205
7 18T 0.689655 0.932432
8 TRH 0.689655 0.932432
9 3R2 0.689655 0.92
10 1JB 0.689655 0.932432
11 3YN 0.674157 0.932432
12 T3Q 0.674157 0.907895
13 DWN 0.674157 0.907895
14 T3F 0.674157 0.907895
15 0N2 0.666667 0.896104
16 T46 0.666667 0.932432
17 0FX 0.659341 0.907895
18 MMF 0.659341 0.907895
19 QDM 0.645161 0.896104
20 AKM 0.638298 0.886076
21 1YF 0.638298 0.92
22 JHZ 0.638298 0.884615
23 FNF 0.638298 0.92
24 4TG 0.631579 0.92
25 TBD 0.62963 0.958904
26 DUT 0.62963 0.957143
27 D3T 0.62963 0.971831
28 T5A 0.61165 0.841463
29 THM 0.605634 0.873239
30 LLT 0.605634 0.873239
31 ATY 0.6 0.945205
32 FUH 0.588235 0.907895
33 QUH 0.588235 0.907895
34 AZD 0.586207 0.907895
35 DT DT DT 0.571429 0.917808
36 UFP 0.56962 0.905405
37 0DN 0.567568 0.833333
38 DCP 0.55814 0.891892
39 5HU 0.54321 0.971831
40 BRU 0.54321 0.905405
41 DUD 0.542169 0.957143
42 DT DT DT DT DT 0.541667 0.945205
43 NYM 0.536585 0.958333
44 FDM 0.536585 0.918919
45 5IU 0.536585 0.905405
46 ABT 0.531915 0.884615
47 T3P 0.531646 0.943662
48 DT DT PST 0.530612 0.87013
49 THP 0.53012 0.971429
50 D4T 0.528736 0.928571
51 6U4 0.521277 0.848101
52 ATM 0.517241 0.894737
53 7SG 0.512605 0.864198
54 TQP 0.512605 0.864198
55 TXS 0.512195 0.789474
56 TPE 0.510204 0.894737
57 T5K 0.508333 0.853659
58 T4K 0.508333 0.853659
59 BVP 0.5 0.944444
60 T3S 0.5 0.789474
61 8DG 0.489583 0.829268
62 YYY 0.477273 0.891892
63 2DT 0.47561 0.957747
64 4TA 0.469565 0.807229
65 DT ME6 DT 0.468468 0.87013
66 D4D 0.449438 0.928571
67 AZZ 0.447059 0.779221
68 DU 0.447059 0.942857
69 UMP 0.447059 0.942857
70 DUP 0.430108 0.930556
71 ADS THS THS THS 0.429752 0.758621
72 UTP 0.428571 0.875
73 8DD 0.424242 0.8125
74 WMJ 0.42 0.761905
75 DDN 0.418605 0.942857
76 8GD 0.418367 0.829268
77 DGT 0.415842 0.759036
78 UC5 0.406593 0.943662
79 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 with APoc: 142
This union binding pocket(no: 1) in the query (biounit: 1iim.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 5C2N NAG None
2 1L0I PSR None
3 2BOS GLA GAL GLC NBU None
4 3GLC R5P 1.0274
5 6BE0 COA 1.0274
6 3QPB URA 1.06383
7 5XQL C2E 1.37457
8 1W8S FBP 1.52091
9 3II1 BGC 1.71233
10 6FA4 D1W 1.7341
11 4WJT NAG 1.79641
12 5T96 79J 2.05479
13 5FJJ MAN 2.05479
14 3MCT SAH 2.05479
15 5OCQ CIT 2.10526
16 2B6N ALA PRO THR 2.15827
17 4ZH7 FUC GAL NAG GAL FUC 2.20994
18 1UGY GLA BGC 2.25564
19 3DUV KDO 2.29008
20 1W55 C 2.39726
21 1Q19 SSC 2.39726
22 2XZ9 PYR 2.39726
23 2NZ2 CIR 2.39726
24 1RJW ETF 2.39726
25 2Z49 AMG 2.39726
26 2B56 U5P 2.39726
27 2JFV FLC 2.4055
28 2HYQ MAN MAN 2.45902
29 1DTL BEP 2.48447
30 2PEL LBT 2.54237
31 2JDU MFU 2.6087
32 4M3P HCS 2.73973
33 5YJS SAL 2.73973
34 2XIQ 5AD 2.73973
35 4P3Y GDP 2.74725
36 6B2M COA 2.7972
37 1V9A SAH 2.92887
38 1DNP MHF 3.08219
39 5XLA SIA 3.08219
40 6ACS CIT 3.10078
41 6BR8 6OU 3.1746
42 2VOH CIT 3.18471
43 5EYY MDM 3.26531
44 6G47 SIA 3.34928
45 6G47 SIA SIA 3.34928
46 5NM7 GLY 3.38346
47 2YQS UD1 3.42466
48 2OEG UPG 3.42466
49 4IV9 TSR 3.42466
50 5FG3 GDP 3.42466
51 5YT0 GDP 3.42466
52 3W9F I3P 3.46154
53 1EYR CDP 3.50877
54 5YRI GLC GLC 3.52113
55 5KXE 6Y2 3.7037
56 5NC1 NAG 3.79747
57 3ALT MLB 3.82166
58 2RDE C2E 3.98406
59 1IZC PYR 4.10959
60 1P9B HDA 4.10959
61 4RDL FUC GAL NDG FUC 4.10959
62 3ZF8 GDP 4.10959
63 1D2E GDP 4.10959
64 4UMX VVS 4.10959
65 6D6Y SAH 4.10959
66 5CXX FER 4.36364
67 1JV1 UD1 4.45205
68 4RP9 ASC 4.45205
69 1TZJ A3B 4.45205
70 1H7F C5P 4.4898
71 5HWV MBN 4.61538
72 4BC5 5FX 4.79452
73 1OFS SUC 4.81283
74 1VG1 GDP 4.86486
75 4U00 ADP 4.91803
76 5F7Y GLC GAL NAG GAL FUC A2G 5
77 1I52 CTP 5.08475
78 1HE1 AF3 5.11364
79 2ICY UPG 5.13699
80 6AYU F6P 5.13699
81 3HQP OXL 5.13699
82 1R0X ATP 5.24476
83 5K3W PLP 5.43131
84 1G5N UAP SGN IDS SGN 5.47945
85 2D7I NGA 5.47945
86 2GMM MAN MAN 5.55556
87 1UKG MMA 5.55556
88 1Q8Q MAN MMA 5.55556
89 1Q8S MAN MMA 5.55556
90 2GN3 MMA 5.55556
91 5GLN XYP XYP XYP 5.82192
92 4FK7 P34 6.11354
93 2BO4 FLC 6.16438
94 2JAC GSH 6.36364
95 5XK9 DMA 6.46552
96 1L7N ALF 6.63507
97 5CX8 TG6 6.84932
98 2XG5 EC2 6.93642
99 2XG5 EC5 6.93642
100 2CI5 HCS 7.04225
101 1C3X 8IG 7.14286
102 1JQN DCO 7.19178
103 5KL0 G16 7.19178
104 5ME4 HP4 7.29927
105 1XX6 ADP 7.32984
106 5KY9 GDP 7.5
107 5DVP POA 7.87671
108 5LV1 78T 8.21429
109 3K8D CTP 8.33333
110 3K8D KDO 8.33333
111 3OH3 UAD 9.24658
112 5E5U MLI 9.54774
113 3QH2 3NM 10.4072
114 1FRW GTP 11.3402
115 2Y69 CHD 11.4943
116 2J4D MHF 11.6438
117 4U36 TNR 11.6667
118 1WVC CTP 11.9691
119 5H7J GCP 11.9863
120 6FTB M0E 12.381
121 5HS2 CTP 12.5
122 5KY5 GDP 12.5
123 3NOJ PYR 12.605
124 1LES GLC FRU 12.7072
125 1LOB MMA 12.7072
126 5LWY OLB 13.3562
127 2X05 X05 13.6986
128 1G7C 5GP 19.1489
129 4JD0 1KH 21.5139
130 1YP4 ADP 24.3151
131 1YP4 ADQ 24.3151
132 2XWL CTP 26.9058
133 2Y6P CTP 28.6325
134 4KQL 1SG 30.137
135 1HV9 UD1 30.8219
136 1FWY UD1 30.8219
137 2X65 M1P 33.0357
138 2PA4 UPG 34.9315
139 5Z0A NAG 43.4931
140 2BVE PH5 43.6975
141 3JUK UPG 44.8399
142 4Y7U 2KH 47.619
Pocket No.: 2; Query (leader) PDB : 1IIM; Ligand: TTP; 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: 1iim.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IIM; Ligand: TTP; Similar sites found with APoc: 55
This union binding pocket(no: 3) in the query (biounit: 1iim.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 2E5Y ATP None
2 1FLJ GSH 1.92308
3 4CQM NAP 2.04918
4 4U63 MHF 2.05479
5 3ZZH ARG 2.05479
6 5V6F MAN BMA MAN 2.17391
7 3GD8 GOL 2.24215
8 3RKR NAP 2.29008
9 2NZ2 ASP 2.39726
10 1UH4 GLC 2.39726
11 5CGM MAL 2.39726
12 1YXM ADE 2.39726
13 2PEL LAT 2.54237
14 3WBZ ATP 2.58303
15 5BXA MAN 2.73973
16 2PFZ PCA 2.73973
17 4CJN QNZ 2.9595
18 4Y4V DAL 3.08219
19 6DZN AE3 3.28639
20 1G60 SAM 3.46154
21 2JK0 ASP 3.76712
22 4RGA 3PV 3.76712
23 5F6U 5VK 3.82166
24 1FHW I5P 3.87597
25 1OJ4 ANP 3.88693
26 1G51 AMP 4.10959
27 4UMX NAP 4.10959
28 1NXJ TLA 4.37158
29 3KYG 5GP 5GP 4.40529
30 5W3Y IHP 4.45205
31 2BCG GER 4.85437
32 1ONI BEZ 5.07246
33 2OG2 MLI 5.13699
34 2ZUV NDG 5.13699
35 6B2W AG2 5.13699
36 1FWV SGA MAG FUC 5.22388
37 4CVN ADP 5.2356
38 2JBH 5GP 5.33333
39 4Y9D NAI 5.47945
40 2PHX MAN MAN 5.55556
41 2GND MAN 5.55556
42 4PQG NAG 6.50685
43 4ZGR NGA GAL 6.89655
44 3IP8 B85 7.53425
45 3RF4 FUN 7.75862
46 3L4N GSH 7.87402
47 3RMK BML 7.87671
48 1I58 ADP 9.52381
49 4UOX PLP 10.9589
50 4UOX PLP PUT 10.9589
51 1SBR VIB 11
52 5KQA GSH 11.3636
53 6C0B PAM 12.6712
54 5LX9 OLB 13.3562
55 4Y7U 491 47.619
Pocket No.: 4; Query (leader) PDB : 1IIM; Ligand: TTP; 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: 1iim.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1IIM; Ligand: TTP; Similar sites found with APoc: 32
This union binding pocket(no: 5) in the query (biounit: 1iim.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4HA6 FAD 2.05479
2 4EWH T77 2.18182
3 3M2W L8I 2.39726
4 1OYJ GSH 2.73973
5 5KY3 GFB 2.73973
6 2D3N GLC GLC GLC 3.08219
7 4KQI NIO 3.08219
8 4KQI RBZ 3.08219
9 2GJP MAL 3.08219
10 3AB4 THR 3.08219
11 4WEI GLC GAL 3.2491
12 2ZL4 ALA ALA ALA ALA 3.57143
13 2HIM ASN 4.10959
14 2YKL NLD 4.16667
15 1PVN MZP 4.79452
16 5MUL BDP 5.47945
17 3U4C NDP 5.69395
18 1NAA ABL 5.82192
19 1NAA 6FA 5.82192
20 2O66 FLC 5.92593
21 1XPJ TLA 6.34921
22 3NRZ MTE 6.70732
23 3NRZ HPA 6.70732
24 5E58 CPZ 6.84932
25 1COY FAD 7.19178
26 1COY AND 7.19178
27 4YNU LGC 7.53425
28 5OC1 FAD 8.90411
29 2E1A MSE 9.33333
30 5TDF ADE 9.93151
31 3B6C SDN 11.5385
32 2DT9 THR 12.5749
Pocket No.: 6; Query (leader) PDB : 1IIM; Ligand: TTP; 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: 1iim.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1IIM; Ligand: TTP; Similar sites found with APoc: 19
This union binding pocket(no: 7) in the query (biounit: 1iim.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4JWH SAH 1.36986
2 3LKF PC 2.05479
3 3G5N PB2 2.05479
4 1W6F ISZ 2.15827
5 5FPE 3TR 3.08219
6 3WGT FAD 3.42466
7 3Q9T FAY 3.76712
8 3ITJ FAD 4.10959
9 5Y6Q MCN 4.32099
10 1V97 MTE 4.79452
11 4INB 1F6 5.47945
12 5OSW DIU 5.82192
13 5EY0 ILE 5.82192
14 4MFZ MFK 5.82192
15 5MZY 8EZ 6.41509
16 2D2F ADP 7.6
17 4JB1 FAD 14.1176
18 4JB1 NAP 14.1176
19 2RGO FAD 14.726
Pocket No.: 8; Query (leader) PDB : 1IIM; Ligand: TTP; 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: 1iim.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback