Receptor
PDB id Resolution Class Description Source Keywords
3MWL 1.6 Å EC: 3.-.-.- Q28E MUTANT OF HERA N-TERMINAL RECA-LIKE DOMAIN IN COMPLEX W OXOADENOSINE THERMUS THERMOPHILUS RNA HELICASE RIBOSOME BIOGENESIS THERMOPHILIC HYDROLASE
Ref.: CHANGING NUCLEOTIDE SPECIFICITY OF THE DEAD-BOX HEL HERA ABROGATES COMMUNICATION BETWEEN THE Q-MOTIF AN P-LOOP. BIOL.CHEM. V. 392 357 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8OX B:209;
 Valid;
 none;
 Kd = 579 uM
283.241 C10 H13 N5 O5 c1nc(...
SO4 A:208;
A:209;
B:208;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MWL 1.6 Å EC: 3.-.-.- Q28E MUTANT OF HERA N-TERMINAL RECA-LIKE DOMAIN IN COMPLEX W OXOADENOSINE THERMUS THERMOPHILUS RNA HELICASE RIBOSOME BIOGENESIS THERMOPHILIC HYDROLASE
Ref.: CHANGING NUCLEOTIDE SPECIFICITY OF THE DEAD-BOX HEL HERA ABROGATES COMMUNICATION BETWEEN THE Q-MOTIF AN P-LOOP. BIOL.CHEM. V. 392 357 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 3MWL Kd = 579 uM 8OX C10 H13 N5 O5 c1nc(c2c(n....
2 2GXS - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 2GXQ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 3MWK - 8OP C10 H14 N5 O8 P c1nc(c2c(n....
5 3NBF - 8OP C10 H14 N5 O8 P c1nc(c2c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 3MWL Kd = 579 uM 8OX C10 H13 N5 O5 c1nc(c2c(n....
2 2GXS - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 2GXQ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 3MWK - 8OP C10 H14 N5 O8 P c1nc(c2c(n....
5 3NBF - 8OP C10 H14 N5 O8 P c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 3MWL Kd = 579 uM 8OX C10 H13 N5 O5 c1nc(c2c(n....
2 2GXS - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 2GXQ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8OX; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 8OX 1 1
2 8OP 0.728571 0.849315
3 8OD 0.702703 0.863014
4 H6Y 0.675325 0.863014
5 8DD 0.5 0.805195
6 RPP 0.44 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: 8OX; Similar ligands found: 164
No: Ligand Similarity coefficient
1 ADN 0.9757
2 TBN 0.9659
3 GMP 0.9653
4 NOS 0.9647
5 5AD 0.9629
6 1DA 0.9623
7 9DI 0.9619
8 5FD 0.9616
9 FMC 0.9612
10 A 0.9612
11 5N5 0.9610
12 AD3 0.9602
13 FMB 0.9601
14 PRH 0.9566
15 HPR 0.9566
16 5CD 0.9564
17 A4D 0.9564
18 DBM 0.9557
19 5ID 0.9548
20 IMH 0.9536
21 6CR 0.9522
22 MTA 0.9519
23 NWW 0.9517
24 2FA 0.9509
25 PUR 0.9504
26 FTU 0.9504
27 3D1 0.9500
28 EKH 0.9486
29 TAL 0.9485
30 6MD 0.9472
31 FM1 0.9455
32 8HG 0.9447
33 Y3J 0.9444
34 MTP 0.9438
35 FM2 0.9428
36 3AD 0.9426
37 5F1 0.9421
38 GNG 0.9420
39 MDR 0.9416
40 4UO 0.9415
41 5I5 0.9411
42 XYA 0.9404
43 MTH 0.9398
44 RFZ 0.9380
45 RAB 0.9357
46 IMG 0.9348
47 UA2 0.9344
48 CL9 0.9328
49 MG7 0.9313
50 5UD 0.9310
51 8DA 0.9300
52 MTM 0.9287
53 2FD 0.9269
54 CFE 0.9254
55 NNR 0.9218
56 26A 0.9215
57 DCF 0.9213
58 NWQ 0.9212
59 THM 0.9197
60 7D7 0.9195
61 MCY 0.9193
62 CC5 0.9189
63 H7S 0.9148
64 CDY 0.9142
65 NIR 0.9122
66 HO4 0.9113
67 TO1 0.9106
68 5MD 0.9096
69 7CI 0.9089
70 AFX 0.9084
71 X2M 0.9068
72 ID2 0.9064
73 MCF 0.9061
74 CTN 0.9057
75 8P3 0.9055
76 B86 0.9020
77 JA3 0.9018
78 5BT 0.9013
79 NEC 0.9012
80 RVD 0.8990
81 RBV 0.8986
82 NEU 0.8985
83 69K 0.8982
84 0DN 0.8972
85 92O 0.8967
86 TIA 0.8962
87 3DH 0.8961
88 3L1 0.8957
89 H2B 0.8945
90 NEO 0.8940
91 HBI 0.8936
92 092 0.8932
93 3DT 0.8923
94 9UL 0.8922
95 EXX 0.8922
96 H4B 0.8917
97 ZYV 0.8914
98 13A 0.8902
99 0GA 0.8902
100 KF5 0.8897
101 E1N 0.8893
102 XTS 0.8892
103 ACE TRP 0.8892
104 ZAS 0.8888
105 Q9P 0.8876
106 ACK 0.8873
107 MPU 0.8866
108 PE2 0.8865
109 RVB 0.8858
110 TRP 0.8854
111 SGV 0.8852
112 3AK 0.8850
113 TMC 0.8840
114 DBS 0.8825
115 QQX 0.8817
116 QQY 0.8817
117 MZR 0.8815
118 GA2 0.8813
119 Z17 0.8807
120 DIH 0.8793
121 ITW 0.8792
122 ZJB 0.8777
123 CTE 0.8769
124 TR7 0.8769
125 4AB 0.8761
126 0J4 0.8759
127 39Z 0.8758
128 NQ7 0.8755
129 DTE 0.8753
130 SGP 0.8751
131 BVD 0.8746
132 38B 0.8745
133 VUP 0.8732
134 VCE 0.8728
135 0J2 0.8728
136 4OG 0.8726
137 BIO 0.8723
138 DTR 0.8720
139 ZIQ 0.8712
140 THU 0.8702
141 HUX 0.8694
142 FWD 0.8688
143 5JT 0.8675
144 7AP 0.8675
145 Z21 0.8671
146 6J3 0.8670
147 5BX 0.8656
148 S0G 0.8651
149 XYP AHR 0.8651
150 CWD 0.8639
151 NWD 0.8638
152 ZSP 0.8625
153 DNB 0.8622
154 0HY 0.8619
155 188 0.8616
156 M77 0.8614
157 78U 0.8609
158 M02 0.8597
159 4GU 0.8577
160 M2F 0.8566
161 D87 0.8556
162 0FR 0.8556
163 XYP XYP 0.8523
164 GLC IFM 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MWL; Ligand: 8OX; 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: 3mwl.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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