Receptor
PDB id Resolution Class Description Source Keywords
4ID5 1.95 Å EC: 2.7.7.49 HIV-1 REVERSE TRANSCRIPTASE WITH BOUND FRAGMENT AT THE RNASE GRIP SITE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 RNA-DIRECTED DNA POLYMERASE DNA POLYMERASE ENDONUCLEASE HMULTIFUNCTIONAL ENZYME TRANSFERASE-TRANSFERASE INHIBITOR C
Ref.: DETECTING ALLOSTERIC SITES OF HIV-1 REVERSE TRANSCR X-RAY CRYSTALLOGRAPHIC FRAGMENT SCREENING. J.MED.CHEM. V. 56 2738 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:607;
A:603;
B:508;
B:506;
B:502;
A:606;
A:608;
B:501;
B:507;
B:505;
A:604;
B:503;
B:509;
B:510;
A:605;
B:504;
A:602;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
1FF A:609;
 Valid;
 none;
 submit data
202.209 C11 H10 N2 O2 Cn1c(...
T27 A:601;
 Valid;
 none;
 submit data
366.419 C22 H18 N6 Cc1cc...
MG A:610;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DLG 2.2 Å EC: 2.7.7.49 CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW564511. HIV-1 M:B_HXB2R HIV-1 REVERSE TRANSCRIPTASE AIDS NNRTI GW564511 DRUG RESISTANCE TRANSFERASE HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE IMPROVED DRUG RESISTANCE PROFILE OF NEW GENERATION BENZOPHENONE NON-NUCLEOSIDE HIV-1 REVERSE TRANSCRIPTASE INHIBITORS. J.MED.CHEM. V. 51 5000 2008
Members (64)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4KO0 - JLJ C17 H18 N4 O2 CC(=CCOc1c....
2 2BE2 ic50 = 0.002 uM R22 C20 H20 I N O3 S Cc1cc(cc(c....
3 6C0J - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
4 3MEE - T27 C22 H18 N6 Cc1cc(cc(c....
5 4WE1 - 3LQ C23 H17 N3 O4 c1ccc(c(c1....
6 1C1B - GCA C19 H26 N2 O3 CCOCN1C(=C....
7 2RKI - TT1 C20 H16 Cl N3 S2 c1ccc(cc1)....
8 6UL5 ic50 = 36.2 nM QAG C24 H16 F N5 O S Cc1cc(cc(c....
9 4ID5 - 1FF C11 H10 N2 O2 Cn1c(c(cn1....
10 2ZD1 - T27 C22 H18 N6 Cc1cc(cc(c....
11 6DUG ic50 = 5.4 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
12 6C0K - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
13 3MED - 65B C20 H15 Br N6 O Cc1cc(cc(c....
14 5K14 - IB1 C19 H12 F2 N4 O2 COc1cc(c(c....
15 6C0O - K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
16 1VRU ic50 = 0.1 uM AAP C17 H16 Cl2 N2 O2 Cc1ccc(c(c....
17 2HNY ic50 = 1165 nM NVP C15 H14 N4 O Cc1ccnc2c1....
18 3MEC - 65B C20 H15 Br N6 O Cc1cc(cc(c....
19 2YNF - WHU C18 H11 Br Cl2 F N5 O2 c1cc(c(c(c....
20 3QIP - NVP C15 H14 N4 O Cc1ccnc2c1....
21 2HND - NVP C15 H14 N4 O Cc1ccnc2c1....
22 6C0L - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
23 4KV8 ic50 = 17 nM 1WT C25 H24 N5 O3 CCN1c2c(cc....
24 4IFY - T27 C22 H18 N6 Cc1cc(cc(c....
25 1C1C - 612 C16 H26 N2 O3 S CCOCN1C(=C....
26 3DLE ic50 = 2 nM GFA C21 H16 Cl N O3 c1ccc(cc1)....
27 6DUH ic50 = 38 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
28 6C0R ic50 = 31 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
29 1RTH ic50 = 0.4 uM U05 C15 H14 N4 O3 CCN1c2cc(c....
30 6X4B - UMY C24 H18 F N3 O4 Cc1c2cc(cc....
31 2YNG - WHU C18 H11 Br Cl2 F N5 O2 c1cc(c(c(c....
32 4G1Q - T27 C22 H18 N6 Cc1cc(cc(c....
33 4ICL - T27 C22 H18 N6 Cc1cc(cc(c....
34 4IG3 - T27 C22 H18 N6 Cc1cc(cc(c....
35 4IDK - 1FE C9 H10 N4 O2 c1cc2c(cc1....
36 3DYA ic50 = 3 nM PZL C19 H10 Br Cl F N5 O c1cc(c(c(c....
37 6ELI - BA5 C10 H9 N3 O4 COC(=O)C1=....
38 2IAJ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
39 4IG0 - 1FG C21 H22 N4 O2 CN(CC1=NC(....
40 2OPS - HBQ C14 H17 F N2 O3 CC[C@H]1C(....
41 4IFV - T27 C22 H18 N6 Cc1cc(cc(c....
42 4KFB - T27 C22 H18 N6 Cc1cc(cc(c....
43 1JKH - EFZ C14 H9 Cl F3 N O2 c1cc2c(cc1....
44 3DOL - GWI C26 H21 Cl2 N3 O6 S CCC(=O)NS(....
45 2YNI - CXD C18 H10 Cl3 F N4 O2 c1cc(c(c(c....
46 6C0P - K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
47 5VQW ic50 = 0.4 uM 9KD C27 H22 N4 O5 Cc1c2cc(cc....
48 3DLG ic50 = 1.2 nM GWE C23 H19 Cl F4 N2 O5 S Cc1cc(ccc1....
49 5VQS ic50 = 1.2 uM 9KD C27 H22 N4 O5 Cc1c2cc(cc....
50 1EP4 - S11 C20 H20 Cl2 N4 O2 S CC(C)c1c(n....
51 1FK9 - EFZ C14 H9 Cl F3 N O2 c1cc2c(cc1....
52 6AOC - ZW2 C13 H10 N2 O3 S c1ccc(cc1)....
53 6CGF - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
54 1S1T - UC1 C17 H18 Cl N O2 S Cc1c(cco1)....
55 3LP1 - NVP C15 H14 N4 O Cc1ccnc2c1....
56 2RF2 ic50 = 3.6 nM MRX C13 H14 Br N3 O3 S c1cc2c(cc1....
57 4I7F ic50 = 100 nM NVE C27 H33 N4 O5 P CCN1c2c(cc....
58 6DUF ic50 = 7.3 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
59 4I2P - G73 C23 H21 N7 O Cc1cc(cc(c....
60 6C0N ic50 = 4.3 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
61 1VRT ic50 = 0.08 uM NVP C15 H14 N4 O Cc1ccnc2c1....
62 2YKN - YKN C13 H9 F2 N3 O S Cc1ccnc(n1....
63 1JLA - TNK C22 H24 N2 O3 CC(C)C1=C(....
64 3BGR - T27 C22 H18 N6 Cc1cc(cc(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 4ID5 - 1FF C11 H10 N2 O2 Cn1c(c(cn1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 4ID5 - 1FF C11 H10 N2 O2 Cn1c(c(cn1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1FF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1FF 1 1
2 BCK 0.433962 0.744186
Ligand no: 2; Ligand: T27; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 T27 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1FF; Similar ligands found: 199
No: Ligand Similarity coefficient
1 A9O 0.9750
2 F69 0.9552
3 1Z8 0.9525
4 BPS 0.9472
5 1XA 0.9453
6 A9P 0.9421
7 OBP 0.9376
8 K3Y 0.9365
9 6J9 0.9334
10 DC5 0.9327
11 49N 0.9268
12 QZ8 0.9253
13 MOK 0.9252
14 XQK 0.9250
15 LT8 0.9239
16 61O 0.9234
17 6XI 0.9234
18 M4B 0.9231
19 TQU 0.9217
20 49O 0.9208
21 SQP 0.9202
22 512 0.9179
23 B2Y 0.9153
24 6W6 0.9149
25 60Q 0.9143
26 692 0.9141
27 AM1 0.9133
28 MPK 0.9118
29 AIN 0.9097
30 NZ3 0.9096
31 8GK 0.9088
32 A1Y 0.9087
33 BPY 0.9072
34 SQ4 0.9071
35 25O 0.9059
36 GVG 0.9049
37 256 0.9047
38 JAA 0.9036
39 CP6 0.9034
40 JUO 0.9031
41 XFE 0.9030
42 S0G 0.9022
43 54X 0.9020
44 ONR 0.9019
45 JF6 0.9015
46 JRB 0.9013
47 2D3 0.8998
48 Z5P 0.8984
49 QM1 0.8982
50 4ME 0.8972
51 GV9 0.8970
52 ZME 0.8966
53 SQ7 0.8962
54 W8G 0.8956
55 FA6 0.8956
56 N3W 0.8948
57 TT4 0.8943
58 KFN 0.8942
59 NCT 0.8936
60 90J 0.8916
61 1WC 0.8913
62 SLY 0.8911
63 6DP 0.8911
64 CP7 0.8910
65 52C 0.8904
66 791 0.8903
67 NIG 0.8900
68 BP3 0.8900
69 977 0.8900
70 WOE 0.8898
71 8VN 0.8897
72 S7B 0.8883
73 RUY 0.8877
74 S3B 0.8874
75 9X5 0.8873
76 B4O 0.8865
77 787 0.8865
78 NLA 0.8863
79 CE2 0.8844
80 2LX 0.8843
81 J9Q 0.8843
82 96R 0.8837
83 NBG 0.8834
84 89J 0.8834
85 6HX 0.8823
86 5OF 0.8820
87 KDN 0.8818
88 L13 0.8815
89 ALA LEU 0.8813
90 BP6 0.8810
91 8XQ 0.8808
92 A3Q 0.8808
93 3B4 0.8806
94 9KH 0.8805
95 KF5 0.8805
96 2C0 0.8803
97 87L 0.8802
98 VXX 0.8799
99 IPT 0.8794
100 U1K 0.8788
101 KTJ 0.8785
102 GCU 0.8785
103 JR2 0.8784
104 MEX 0.8780
105 DNC 0.8779
106 G1P 0.8779
107 JAK 0.8775
108 CIT 0.8774
109 0A9 0.8771
110 CR1 0.8770
111 M3Q 0.8766
112 EVA 0.8761
113 PRZ 0.8761
114 N8Z 0.8760
115 2V0 0.8759
116 OX2 0.8757
117 AMQ 0.8757
118 V6F 0.8754
119 NZ2 0.8753
120 PTU 0.8752
121 HNH 0.8751
122 KIF 0.8750
123 CUT 0.8750
124 CLU 0.8749
125 DQA 0.8747
126 1U7 0.8747
127 FLC 0.8744
128 IBM 0.8740
129 DHK 0.8740
130 GLS 0.8734
131 57O 0.8727
132 67Y 0.8727
133 NTM 0.8722
134 S3C 0.8721
135 S2T 0.8719
136 ACE PHE 0.8717
137 2BQ 0.8717
138 OSB 0.8710
139 8VE 0.8709
140 JKZ 0.8708
141 HNQ 0.8700
142 SV4 0.8699
143 GCB 0.8699
144 9PY 0.8695
145 F12 0.8695
146 7I2 0.8692
147 VNL 0.8691
148 KDM 0.8688
149 W29 0.8687
150 LT3 0.8681
151 7WR 0.8677
152 23J 0.8673
153 JTH 0.8672
154 0GY 0.8671
155 50C 0.8668
156 FBG 0.8665
157 IOS 0.8662
158 EOL 0.8660
159 CH9 0.8658
160 NVU 0.8658
161 MIF 0.8653
162 3CR 0.8647
163 AKD 0.8645
164 CCB 0.8637
165 FOT 0.8636
166 OIA 0.8634
167 ICT 0.8633
168 SBK 0.8632
169 BY5 0.8630
170 BGC 0.8629
171 X6P 0.8627
172 A7K 0.8627
173 DNB 0.8625
174 22L 0.8624
175 ORO 0.8622
176 BDP 0.8619
177 7ZL 0.8617
178 GOG 0.8615
179 2UB 0.8614
180 790 0.8606
181 DOR 0.8582
182 KFH 0.8581
183 2F6 0.8581
184 BQ5 0.8579
185 D1X 0.8576
186 QIC 0.8575
187 9GP 0.8574
188 NBB 0.8570
189 HPT 0.8569
190 CBF 0.8567
191 AOJ 0.8555
192 5VL 0.8554
193 XZ8 0.8553
194 ASC 0.8553
195 A3K 0.8550
196 UFV 0.8550
197 7Q1 0.8537
198 TNF 0.8525
199 8NX 0.8518
Ligand no: 2; Ligand: T27; Similar ligands found: 4
No: Ligand Similarity coefficient
1 QAG 0.9226
2 G73 0.9192
3 65B 0.9080
4 IB1 0.9040
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DLG; Ligand: GWE; 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: 3dlg.bio1) has 85 residues
No: Leader PDB Ligand Sequence Similarity
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