Receptor
PDB id Resolution Class Description Source Keywords
4icl 1.8 Å EC: 2.7.7.49 HIV-1 REVERSE TRANSCRIPTASE WITH BOUND FRAGMENT AT THE INCOM BINDING 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
14N A:607;
 Valid;
 none;
 submit data
220.268 C12 H16 N2 O2 CN1CC...
T27 A:601;
 Valid;
 none;
 submit data
366.419 C22 H18 N6 Cc1cc...
MG A:602;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
DMS A:603;
A:604;
B:503;
B:506;
B:502;
A:606;
B:501;
A:605;
B:507;
B:505;
B:504;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
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 4ICL - T27 C22 H18 N6 Cc1cc(cc(c....
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 4ICL - T27 C22 H18 N6 Cc1cc(cc(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 14N; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 14N 1 1
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: 14N; Similar ligands found: 170
No: Ligand Similarity coefficient
1 LR8 0.9711
2 6P3 0.9676
3 PQS 0.9670
4 JAH 0.9446
5 613 0.9387
6 7N8 0.9347
7 A18 0.9338
8 PQM 0.9323
9 3VS 0.9317
10 1EB 0.9305
11 4AF 0.9283
12 1Q1 0.9279
13 8V8 0.9257
14 9JH 0.9245
15 5TT 0.9228
16 WCU 0.9198
17 FCW 0.9191
18 G8V 0.9189
19 J1K 0.9175
20 9FH 0.9160
21 RPN 0.9155
22 5VU 0.9149
23 A5K 0.9141
24 GJG 0.9135
25 4CF 0.9133
26 KLE 0.9128
27 LWA 0.9104
28 3VQ 0.9078
29 4NP 0.9074
30 RYV 0.9074
31 1A5 0.9057
32 11X 0.9053
33 HNT 0.9049
34 1OT 0.9046
35 4NS 0.9043
36 R7T 0.9041
37 856 0.9037
38 EAT 0.9033
39 1KN 0.9027
40 TMG 0.9027
41 A7Q 0.9024
42 FT1 0.9022
43 EUH 0.9020
44 C53 0.9007
45 4MB 0.9000
46 OSP 0.8999
47 WV7 0.8995
48 PNP 0.8987
49 EQW 0.8983
50 TEF 0.8969
51 9NB 0.8965
52 9VQ 0.8962
53 F4K 0.8953
54 OJD 0.8952
55 XYP XYP 0.8945
56 RYY 0.8934
57 657 0.8933
58 2JX 0.8933
59 27K 0.8933
60 N2Y 0.8924
61 RA7 0.8924
62 TYR 0.8923
63 I2E 0.8922
64 5NR 0.8921
65 DUR 0.8919
66 3IP 0.8916
67 PPN 0.8914
68 F02 0.8910
69 ENO 0.8902
70 109 0.8897
71 XIF XYP 0.8888
72 XYP XIF 0.8885
73 Z94 0.8878
74 ESJ 0.8874
75 H4B 0.8874
76 XDL XYP 0.8871
77 W23 0.8865
78 PTR 0.8862
79 NK5 0.8854
80 92O 0.8851
81 MKN 0.8849
82 QTD 0.8848
83 PTB 0.8845
84 NAL 0.8839
85 0F3 0.8839
86 SOJ 0.8838
87 5SJ 0.8836
88 5GV 0.8820
89 K80 0.8815
90 TRP 0.8813
91 3CX 0.8803
92 16Z 0.8802
93 ZEC 0.8799
94 FT6 0.8798
95 1OS 0.8788
96 8EU 0.8783
97 K7H 0.8783
98 6FG 0.8782
99 J2N 0.8781
100 HDI 0.8777
101 MPU 0.8769
102 TPM 0.8769
103 S0A 0.8764
104 LVP 0.8762
105 YZ9 0.8762
106 2L1 0.8762
107 H2B 0.8761
108 NPS 0.8758
109 9AG 0.8750
110 5AD 0.8749
111 XIL 0.8743
112 MZR 0.8743
113 RZ0 0.8741
114 7AP 0.8739
115 CC5 0.8737
116 HNM 0.8734
117 4AB 0.8734
118 XDN XYP 0.8730
119 YI6 0.8727
120 B15 0.8727
121 HX8 0.8722
122 5TO 0.8721
123 SYE 0.8717
124 BZM 0.8712
125 SJK 0.8711
126 BIO 0.8710
127 JMG 0.8707
128 XYP XDN 0.8705
129 C0V 0.8704
130 FPL 0.8698
131 NPX 0.8694
132 S7V 0.8691
133 7ZO 0.8685
134 QMR 0.8675
135 535 0.8671
136 2O8 0.8662
137 N4E 0.8656
138 RYJ 0.8648
139 5F1 0.8645
140 BFL 0.8645
141 250 0.8644
142 N9M 0.8642
143 HNL 0.8641
144 4Z1 0.8634
145 VFJ 0.8634
146 JVD 0.8628
147 3W6 0.8626
148 3W3 0.8626
149 MJW 0.8625
150 JD7 0.8620
151 5M2 0.8617
152 MP5 0.8617
153 XYP XYS 0.8614
154 NEU 0.8604
155 5WK 0.8604
156 CH8 0.8597
157 QTK 0.8596
158 26P 0.8591
159 KHP 0.8588
160 1Q4 0.8588
161 XYA 0.8583
162 DCZ 0.8582
163 MJ5 0.8578
164 ESE 0.8578
165 RKY 0.8577
166 X6W 0.8574
167 6C9 0.8561
168 S45 0.8558
169 2OX 0.8541
170 6C5 0.8536
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
APoc FAQ
Feedback