Receptor
PDB id Resolution Class Description Source Keywords
1GIS 1.7 Å EC: 3.2.2.22 A TRICHOSANTHIN(TCS) MUTANT(E85Q) COMPLEX STRUCTURE WITH 2'- DEOXY-ADENOSIN-5'-MONOPHOSPHATE TRICHOSANTHES KIRILOWII PROTEIN-SUB COMPLEX TRICHOSANTHIN TCS HYDROLASE
Ref.: SUBSTRATE BINDING AND CATALYSIS IN TRICHOSANTHIN OCCUR IN DIFFERENT SITES AS REVEALED BY THE COMPLEX STRUCTURES OF SEVERAL E85 MUTANTS. PROTEIN ENG. V. 16 391 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DA A:438;
Valid;
none;
submit data
331.222 C10 H14 N5 O6 P c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NLI 1.93 Å EC: 3.2.2.22 COMPLEX OF [E160A-E189A] TRICHOSANTHIN AND ADENINE TRICHOSANTHES KIRILOWII PROTEIN-DNA COMPLEX RIBOSOME-INACTIVATING PROTEIN HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE INTERACTION OF [E160A-E189A]-TRICHOSANTHIN WITH ADENINE. TOXICON V. 41 575 2003
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1GIU - ADE C5 H5 N5 c1[nH]c2c(....
2 1MRK - FMC C10 H13 N5 O4 c1nc2c(c(n....
3 1QD2 - ADE C5 H5 N5 c1[nH]c2c(....
4 1TCS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1MRJ - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 1NLI Kd = 260 uM ADE C5 H5 N5 c1[nH]c2c(....
7 1GIS - DA C10 H14 N5 O6 P c1nc(c2c(n....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1GIU - ADE C5 H5 N5 c1[nH]c2c(....
2 1MRK - FMC C10 H13 N5 O4 c1nc2c(c(n....
3 1QD2 - ADE C5 H5 N5 c1[nH]c2c(....
4 1TCS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1MRJ - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 1NLI Kd = 260 uM ADE C5 H5 N5 c1[nH]c2c(....
7 1GIS - DA C10 H14 N5 O6 P c1nc(c2c(n....
8 1AHB - FMP C10 H14 N5 O7 P c1nc2c(c(n....
9 1AHA - ADE C5 H5 N5 c1[nH]c2c(....
10 3N1N - GUN C5 H5 N5 O c1[nH]c2c(....
11 3V2K - ADE C5 H5 N5 c1[nH]c2c(....
12 3RL9 - ADE C5 H5 N5 c1[nH]c2c(....
13 3SJ6 - RIP C5 H10 O5 C1[C@H]([C....
14 1MRH - FMC C10 H13 N5 O4 c1nc2c(c(n....
15 3U6Z - ADE C5 H5 N5 c1[nH]c2c(....
16 1MRG - ADN C10 H13 N5 O4 c1nc(c2c(n....
50% Homology Family (51)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5DDZ - ASP ASP ASP MET GLY PHE GLY LEU PHE ASP n/a n/a
2 4MX5 ic50 = 28 uM 5MX C17 H17 N7 O4 c1ccc(cc1)....
3 4HV7 ic50 = 300 uM 19J C11 H11 N7 O5 c1c(nc2c(n....
4 3PX8 ic50 = 230 uM JP2 C7 H5 N5 O3 c1c(nc2c(n....
5 5GU4 Kd = 3.4 uM ASP ASP MET GLY PHE GLY LEU PHE ASP n/a n/a
6 1BR6 Ki = 0.6 mM PT1 C14 H12 N6 O3 c1cc(ccc1C....
7 4ESI ic50 = 70 uM 0RB C10 H9 N9 O2 c1c([nH]nn....
8 4HV3 ic50 = 115 uM 19L C21 H20 N8 O6 c1ccc2c(c1....
9 1BR5 Ki > 2 mM NEO C9 H11 N5 O4 c1c(nc2c(n....
10 3EJ5 ic50 = 0.27 mM EJ5 C14 H15 N3 O4 c1cc(ccc1C....
11 4MX1 ic50 = 209 uM 1MX C16 H16 N8 O3 c1ccc(cc1)....
12 3PX9 ic50 = 380 uM JP3 C12 H10 N6 O3 c1cc(oc1)C....
13 4HUO ic50 = 20 uM RS8 C18 H17 N7 O5 c1ccc(cc1)....
14 2P8N Kd = 0.7 mM ADE C5 H5 N5 c1[nH]c2c(....
15 1J1M - GLC GLC n/a n/a
16 4Q2V - 0XE C21 H18 O11 c1ccc(cc1)....
17 4HUP ic50 = 15 uM 19M C27 H26 N8 O6 c1ccc(cc1)....
18 1IFS - ADE C5 H5 N5 c1[nH]c2c(....
19 1IFU - FMC C10 H13 N5 O4 c1nc2c(c(n....
20 3HIO - C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
21 2PJO Kd = 900 mM NMU C2 H6 N2 O CNC(=O)N
22 2R3D Kd = 1.4 M ACM C2 H5 N O CC(=O)N
23 3KU0 - ADE C5 H5 N5 c1[nH]c2c(....
24 2QET - ADE C5 H5 N5 c1[nH]c2c(....
25 1LPC - CMP C10 H12 N5 O6 P c1nc(c2c(n....
26 1GIU - ADE C5 H5 N5 c1[nH]c2c(....
27 1MRK - FMC C10 H13 N5 O4 c1nc2c(c(n....
28 1QD2 - ADE C5 H5 N5 c1[nH]c2c(....
29 1TCS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
30 1MRJ - ADN C10 H13 N5 O4 c1nc(c2c(n....
31 1NLI Kd = 260 uM ADE C5 H5 N5 c1[nH]c2c(....
32 1GIS - DA C10 H14 N5 O6 P c1nc(c2c(n....
33 1AHB - FMP C10 H14 N5 O7 P c1nc2c(c(n....
34 1AHA - ADE C5 H5 N5 c1[nH]c2c(....
35 3N1N - GUN C5 H5 N5 O c1[nH]c2c(....
36 3V2K - ADE C5 H5 N5 c1[nH]c2c(....
37 3RL9 - ADE C5 H5 N5 c1[nH]c2c(....
38 3SJ6 - RIP C5 H10 O5 C1[C@H]([C....
39 1MRH - FMC C10 H13 N5 O4 c1nc2c(c(n....
40 3U6Z - ADE C5 H5 N5 c1[nH]c2c(....
41 1MRG - ADN C10 H13 N5 O4 c1nc(c2c(n....
42 1J1S - FMP C10 H14 N5 O7 P c1nc2c(c(n....
43 1D6A - GUN C5 H5 N5 O c1[nH]c2c(....
44 1QCJ - APT C14 H13 N6 O3 c1cc(ccc1C....
45 1QCI - ADE C5 H5 N5 c1[nH]c2c(....
46 3LE7 - ADE C5 H5 N5 c1[nH]c2c(....
47 5Z3J - NCA C6 H6 N2 O c1cc(cnc1)....
48 5Z3I - ADE C5 H5 N5 c1[nH]c2c(....
49 3HIW Ki = 3.9 nM C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
50 3HIV Ki = 7.5 nM TXN C37 H52 N15 O20 P3 CO[C@@H]1[....
51 3HIT Ki = 6.4 nM DYN C30 H47 N10 O17 P3 CO[C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DA; Similar ligands found: 153
No: Ligand ECFP6 Tc MDL keys Tc
1 DA 1 1
2 D5M 1 1
3 DAT 0.816901 0.971831
4 AS 0.808824 0.945205
5 DTP 0.773333 0.971831
6 3D1 0.707692 0.833333
7 3L1 0.707692 0.833333
8 DOI 0.68 0.916667
9 5F1 0.661765 0.816901
10 101 0.613333 0.943662
11 CPA 0.585859 0.860759
12 7D5 0.581081 0.890411
13 6OG 0.580247 0.932432
14 103 0.578947 0.849315
15 AMP 0.558442 0.902778
16 A 0.558442 0.902778
17 A3P 0.54321 0.902778
18 DDS 0.528736 0.916667
19 A2P 0.52439 0.915493
20 DGP 0.511905 0.894737
21 DG 0.511905 0.894737
22 HF7 0.511111 0.958333
23 ZDA 0.505747 0.826667
24 45A 0.5 0.853333
25 ABM 0.5 0.853333
26 3AT 0.494382 0.90411
27 7D3 0.493976 0.866667
28 DA DT DA DA 0.491379 0.82716
29 ADP 0.482353 0.878378
30 A2D 0.481928 0.853333
31 V3L 0.477778 0.878378
32 DI 0.476744 0.893333
33 2AM 0.475 0.902778
34 PPS 0.472527 0.792683
35 PAP 0.47191 0.890411
36 7D4 0.471264 0.866667
37 ADX 0.471264 0.771084
38 AP2 0.470588 0.893333
39 BA3 0.470588 0.853333
40 A12 0.470588 0.893333
41 3AM 0.469136 0.888889
42 MDR 0.467532 0.780822
43 ATP 0.465909 0.878378
44 HEJ 0.465909 0.878378
45 B4P 0.465116 0.853333
46 AP5 0.465116 0.853333
47 2A5 0.460674 0.905405
48 5FA 0.460674 0.878378
49 PRX 0.460674 0.855263
50 AQP 0.460674 0.878378
51 APC 0.460674 0.893333
52 3AD 0.460526 0.791667
53 AN2 0.45977 0.866667
54 AT4 0.45977 0.844156
55 J4G 0.459184 0.881579
56 SRA 0.457831 0.855263
57 OVE 0.457831 0.866667
58 ATR 0.455556 0.902778
59 AU1 0.454545 0.855263
60 CA0 0.454545 0.831169
61 M33 0.454545 0.842105
62 2FD 0.45 0.802632
63 ACP 0.449438 0.88
64 KG4 0.449438 0.831169
65 50T 0.449438 0.866667
66 25A 0.447917 0.878378
67 7D7 0.445946 0.753425
68 TAT 0.445652 0.844156
69 ACQ 0.445652 0.88
70 T99 0.445652 0.844156
71 APR 0.444444 0.853333
72 AR6 0.444444 0.853333
73 A3R 0.443299 0.894737
74 A1R 0.443299 0.894737
75 ADP MG 0.443182 0.851351
76 RAB 0.44 0.756757
77 ADN 0.44 0.756757
78 XYA 0.44 0.756757
79 SAP 0.43956 0.833333
80 AGS 0.43956 0.833333
81 AD9 0.43956 0.855263
82 RBY 0.43956 0.868421
83 ADV 0.43956 0.868421
84 CL9 0.4375 0.802632
85 AV2 0.43617 0.853333
86 NA7 0.434343 0.918919
87 6YZ 0.431579 0.88
88 ANP 0.430108 0.855263
89 ADS THS THS THS 0.42735 0.767442
90 HQG 0.427083 0.866667
91 A2R 0.427083 0.866667
92 SON 0.426966 0.893333
93 5AL 0.425532 0.842105
94 8LE 0.425532 0.810127
95 ANZ 0.424528 0.7875
96 ATP MG 0.423913 0.851351
97 ADP PO3 0.423913 0.851351
98 APC MG 0.423913 0.853333
99 GGZ 0.42268 0.768293
100 A22 0.42268 0.866667
101 3DH 0.421687 0.714286
102 TM1 0.421569 0.741176
103 DG DA DC DG 0.421053 0.819277
104 ADP ALF 0.421053 0.7875
105 ALF ADP 0.421053 0.7875
106 ATF 0.421053 0.844156
107 A A A 0.42 0.891892
108 5SV 0.418367 0.835443
109 ARJ 0.417722 0.712329
110 8LH 0.416667 0.820513
111 SRP 0.416667 0.868421
112 GAP 0.414894 0.807692
113 DGI 0.414894 0.883117
114 MTA 0.414634 0.714286
115 4AD 0.414141 0.857143
116 ADQ 0.414141 0.831169
117 ZZB 0.412281 0.761905
118 NB8 0.411765 0.835443
119 PTJ 0.411765 0.8125
120 ACK 0.411765 0.847222
121 LMS 0.411765 0.75
122 FYA 0.411765 0.917808
123 QQY 0.411765 0.802632
124 5N5 0.410256 0.733333
125 DLL 0.41 0.842105
126 MAP 0.408163 0.833333
127 8LQ 0.408163 0.844156
128 CC5 0.407895 0.777778
129 3UK 0.405941 0.831169
130 DA DC DG DA 0.405797 0.851852
131 A4D 0.405063 0.733333
132 5CD 0.405063 0.743243
133 9ZA 0.40404 0.822785
134 9ZD 0.40404 0.822785
135 OOB 0.40404 0.842105
136 8QN 0.40404 0.842105
137 OZV 0.40404 0.853333
138 9SN 0.403846 0.790123
139 DTA 0.402439 0.75
140 NEC 0.402299 0.688312
141 A3G 0.402299 0.763158
142 5X8 0.402174 0.75
143 2VA 0.402174 0.717949
144 VO4 ADP 0.402062 0.842105
145 ADP VO4 0.402062 0.842105
146 WAQ 0.401961 0.87013
147 B5V 0.401961 0.820513
148 PR8 0.401961 0.860759
149 QQX 0.4 0.792208
150 AFX 0.4 0.625
151 AMO 0.4 0.868421
152 5AS 0.4 0.727273
153 PAJ 0.4 0.780488
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NLI; Ligand: ADE; 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: 1nli.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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