Receptor
PDB id Resolution Class Description Source Keywords
4MDB 1.7 Å EC: 3.1.-.- STRUCTURE OF MOS1 TRANSPOSASE CATALYTIC DOMAIN AND RALTEGRAV DROSOPHILA MAURITIANA RNASE-H FOLD DDD MOTIF RECOMBINASE DNA TRANSPOSITION DNAINTEGRATION TRANSPOSON DNA HYDROLASE-HYDROLASE INHIBITOR
Ref.: STRUCTURAL BASIS OF MOS1 TRANSPOSASE INHIBITION BY ANTI-RETROVIRAL DRUG RALTEGRAVIR. ACS CHEM.BIOL. V. 9 743 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:402;
A:403;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
RLT A:401;
Valid;
none;
submit data
444.416 C20 H21 F N6 O5 Cc1nn...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MDB 1.7 Å EC: 3.1.-.- STRUCTURE OF MOS1 TRANSPOSASE CATALYTIC DOMAIN AND RALTEGRAV DROSOPHILA MAURITIANA RNASE-H FOLD DDD MOTIF RECOMBINASE DNA TRANSPOSITION DNAINTEGRATION TRANSPOSON DNA HYDROLASE-HYDROLASE INHIBITOR
Ref.: STRUCTURAL BASIS OF MOS1 TRANSPOSASE INHIBITION BY ANTI-RETROVIRAL DRUG RALTEGRAVIR. ACS CHEM.BIOL. V. 9 743 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4MDA - RLT C20 H21 F N6 O5 Cc1nnc(o1)....
2 4MDB - RLT C20 H21 F N6 O5 Cc1nnc(o1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4MDA - RLT C20 H21 F N6 O5 Cc1nnc(o1)....
2 4MDB - RLT C20 H21 F N6 O5 Cc1nnc(o1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4MDA - RLT C20 H21 F N6 O5 Cc1nnc(o1)....
2 4MDB - RLT C20 H21 F N6 O5 Cc1nnc(o1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RLT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 RLT 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MDB; Ligand: RLT; Similar sites found: 126
This union binding pocket(no: 1) in the query (biounit: 4mdb.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1E5Q NDP 0.007421 0.44031 1.77778
2 3GD4 FAD 0.0468 0.40958 1.77778
3 1GUA GNP 0.007021 0.44643 1.79641
4 1LSS NAD 0.02168 0.40081 2.14286
5 1D1T NAD 0.008841 0.43657 2.22222
6 2VHW NAI 0.02014 0.42108 2.22222
7 1HYH NAD 0.02696 0.41313 2.22222
8 3ATY FMN 0.03277 0.40288 2.22222
9 4POW OP1 0.02685 0.40235 2.22222
10 3FWN ATR 0.03525 0.40065 2.22222
11 3FWN 6PG 0.01781 0.40065 2.22222
12 2BW7 APC 0.04855 0.41285 2.28311
13 2BW7 ECS 0.04483 0.41285 2.28311
14 5WDR GNP 0.01002 0.43941 2.33918
15 4POO SAM 0.02842 0.40703 2.5
16 1LVL NAD 0.003236 0.46071 2.66667
17 2HK9 NAP 0.009918 0.42825 2.66667
18 2HK9 ATR 0.004768 0.42646 2.66667
19 1P77 ATR 0.00415 0.41912 2.66667
20 1Z82 G3H 0.01341 0.40324 2.66667
21 1NXJ GLV 0.005319 0.40358 2.73224
22 1QSN COA 0.02658 0.4073 3.08642
23 1U3U BNF 0.009376 0.44559 3.11111
24 1CDO NAD 0.00644 0.43891 3.11111
25 1NVT NAP 0.00735 0.43553 3.11111
26 1SVK ALF GDP 0.02026 0.42691 3.11111
27 1RYD NDP 0.03835 0.40928 3.11111
28 2ODE ALF GDP 0.03911 0.40823 3.11111
29 2ADA HPR 0.01739 0.40789 3.11111
30 5HQ8 SAH 0.01959 0.40262 3.11111
31 1Y3A GDP 0.02465 0.40151 3.11111
32 3RAB GNP 0.02743 0.41082 3.5503
33 1NYT NAP 0.005352 0.44364 3.55556
34 4ZAD 4LU 0.00616 0.43872 3.55556
35 1EZ4 NAD 0.01263 0.42216 3.55556
36 3VPH OXM 0.0315 0.41952 3.55556
37 1FL2 FAD 0.02883 0.41915 3.55556
38 5N2I NAP 0.01533 0.41845 3.55556
39 1YQD NAP 0.02691 0.41554 3.55556
40 2GLX NDP 0.01963 0.40962 3.55556
41 4C0X FMN 0.03259 0.40077 3.94089
42 4C0X AQN 0.03937 0.40077 3.94089
43 2IU8 PLM 0.01273 0.41147 4
44 3E9I XAH 0.02857 0.40991 4
45 1H2B NAJ 0.03398 0.40488 4
46 2PV7 NAD 0.03055 0.40401 4
47 1R2Q GNP 0.01725 0.43178 4.11765
48 2VT3 ATP 0.002121 0.44762 4.18605
49 2DT5 NAD 0.01918 0.41823 4.2654
50 4JK3 NAD 0.004502 0.45085 4.44444
51 1F06 NDP 0.02454 0.41794 4.44444
52 3S5W FAD 0.03865 0.40955 4.44444
53 3OA2 NAD 0.02367 0.40777 4.44444
54 3ICS ADP 0.01516 0.40535 4.44444
55 5CZY SAM 0.01729 0.4008 4.44444
56 3VC3 C6P 0.03253 0.40077 4.44444
57 3GGO NAI 0.009187 0.44917 4.4586
58 3GGO ENO 0.009187 0.44917 4.4586
59 3ZOD HQE 0.01619 0.41665 4.71204
60 2UZH CDP 0.01901 0.40424 4.84848
61 1H74 ILE 0.02973 0.40654 4.88889
62 4LHW GNP 0.01543 0.42623 5.17241
63 1E96 GTP 0.02231 0.41556 5.20833
64 5TUZ 7L6 0.02062 0.43271 5.33333
65 5TUZ SAM 0.02062 0.43271 5.33333
66 3WYF GTP 0.0281 0.41279 5.47945
67 4FMU 0UM 0.007152 0.44373 5.77778
68 1MV8 NAD 0.009727 0.43209 5.77778
69 1MUU NAD 0.01202 0.42702 5.77778
70 3ETG GTP 0.02417 0.42442 5.77778
71 5DN9 NAD 0.02001 0.41808 5.77778
72 1IBR GNP 0.02905 0.41096 5.77778
73 3V1Y NAD 0.0344 0.40718 5.77778
74 3AD8 NAD 0.02422 0.42291 6.06061
75 3QV1 NAD 0.03932 0.4035 6.09756
76 2I3G NAP 0.005064 0.45526 6.22222
77 2C29 NAP 0.02949 0.42299 6.22222
78 4D3F NAP 0.0143 0.4181 6.22222
79 1NVU GTP 0.01484 0.42894 6.62651
80 3Q9T FAY 0.02897 0.41853 6.66667
81 1E8G FCR 0.04859 0.41059 6.66667
82 1WA5 GTP 0.02458 0.42019 7.11111
83 1N62 FAD 0.04079 0.41648 7.11111
84 1I0Z NAI 0.03551 0.40269 7.11111
85 5SZH GNP 0.02273 0.41544 7.18954
86 1I0S NAP 0.01702 0.41432 7.69231
87 1I0S FMN 0.0121 0.41398 7.69231
88 2CDU ADP 0.01557 0.41104 8
89 4XOI GTP 0.01872 0.41945 8.33333
90 4E5N NAD 0.01404 0.43133 8.44444
91 1SQF SAM 0.02404 0.40301 8.44444
92 4C1Q SAH 0.01091 0.42417 8.57143
93 1O6Z NAD 0.0124 0.42321 8.88889
94 1ZC3 GNP 0.0197 0.42027 9.71429
95 5VBC SAH 0.004081 0.43897 9.77778
96 5VA6 SAH 0.004766 0.43494 9.77778
97 5VAH SAH 0.006822 0.4252 9.77778
98 1MT6 SAH 0.01758 0.40202 9.77778
99 3WV1 WHH 0.02524 0.43473 9.94152
100 3VMG 9CA 0.008411 0.42176 10.2222
101 4BVA T3 0.02184 0.42151 10.2222
102 4BVA NDP 0.01634 0.42151 10.2222
103 5UWP GNP 0.02099 0.41916 10.2222
104 4HAT GNP 0.02615 0.41362 10.2222
105 5UWT GNP 0.03132 0.40907 10.2222
106 5UWI GNP 0.03254 0.40821 10.2222
107 5UWR GNP 0.03344 0.40735 10.2222
108 4KVG GTP 0.0377 0.40125 10.2222
109 3M1I GTP 0.03348 0.40929 10.4712
110 1DXY NAD 0.0146 0.42334 10.6667
111 1LYX PGA 0.02282 0.40078 10.6667
112 3WYG GTP 0.03946 0.40238 10.989
113 1OFD FMN 0.04439 0.40623 12
114 1OFD AKG 0.04105 0.40623 12
115 2HJR APR 0.02804 0.40222 12
116 2C5L GTP 0.01284 0.43355 13.2948
117 4K81 GTP 0.01267 0.43585 13.4503
118 4USR FAD 0.02358 0.4191 13.7778
119 3DDC GNP 0.004665 0.4591 13.8554
120 1NVV GNP 0.01137 0.43417 13.8554
121 2R3A SAM 0.0154 0.41357 14.6667
122 5D63 FUC GAL GLA 0.01135 0.43424 15.1111
123 2UZI GTP 0.01225 0.43248 16.3462
124 1FQK GDP 0.02019 0.41059 17.0068
125 1DLJ UGA 0.0163 0.44085 19.5556
126 1DLJ NAI 0.0163 0.44085 19.5556
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