Receptor
PDB id Resolution Class Description Source Keywords
4QAG 1.71 Å EC: 3.1.26.4 STRUCTURE OF A DIHYDROXYCOUMARIN ACTIVE-SITE INHIBITOR IN CO THE RNASE H DOMAIN OF HIV-1 REVERSE TRANSCRIPTASE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 RNASE H INHIBITOR STRUCTURE-BASED DRUG DESIGN ACTIVE SITETRANSFERASE DIHYDROXYCOUMARIN ANALOGS DIHYDROXY-BENZOPYRODERIVATIVES DIVALENT CATION CHELATOR AIDS REVERSE TRANSCPROTEIN-INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR CO
Ref.: STRUCTURE OF A DIHYDROXYCOUMARIN ACTIVE-SITE INHIBI COMPLEX WITH THE RNASE H DOMAIN OF HIV-1 REVERSE TRANSCRIPTASE AND STRUCTURE-ACTIVITY ANALYSIS OF IN ANALOGS. J.MOL.BIOL. V. 426 2617 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F95 B:603;
A:603;
Valid;
Valid;
none;
none;
ic50 = 4.8 uM
236.178 C11 H8 O6 c1cc(...
MN A:601;
B:601;
B:602;
A:602;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QAG 1.71 Å EC: 3.1.26.4 STRUCTURE OF A DIHYDROXYCOUMARIN ACTIVE-SITE INHIBITOR IN CO THE RNASE H DOMAIN OF HIV-1 REVERSE TRANSCRIPTASE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 RNASE H INHIBITOR STRUCTURE-BASED DRUG DESIGN ACTIVE SITETRANSFERASE DIHYDROXYCOUMARIN ANALOGS DIHYDROXY-BENZOPYRODERIVATIVES DIVALENT CATION CHELATOR AIDS REVERSE TRANSCPROTEIN-INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR CO
Ref.: STRUCTURE OF A DIHYDROXYCOUMARIN ACTIVE-SITE INHIBI COMPLEX WITH THE RNASE H DOMAIN OF HIV-1 REVERSE TRANSCRIPTASE AND STRUCTURE-ACTIVITY ANALYSIS OF IN ANALOGS. J.MOL.BIOL. V. 426 2617 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3K2P Kd = 6 uM JTH C10 H12 O3 CC(C)C1=CC....
2 4QAG ic50 = 4.8 uM F95 C11 H8 O6 c1cc(c(c2c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3QIN Kd = 136 nM P1Y C13 H11 Br N2 O5 COc1ccc(cc....
2 3HYF ic50 = 1.2 uM ON1 C12 H8 Cl2 N2 O4 c1cc(c(cc1....
3 3QIO Kd = 144 nM QID C14 H10 N2 O5 S c1ccc(cc1)....
4 3K2P Kd = 6 uM JTH C10 H12 O3 CC(C)C1=CC....
5 4QAG ic50 = 4.8 uM F95 C11 H8 O6 c1cc(c(c2c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3QIN Kd = 136 nM P1Y C13 H11 Br N2 O5 COc1ccc(cc....
2 3HYF ic50 = 1.2 uM ON1 C12 H8 Cl2 N2 O4 c1cc(c(cc1....
3 3QIO Kd = 144 nM QID C14 H10 N2 O5 S c1ccc(cc1)....
4 3K2P Kd = 6 uM JTH C10 H12 O3 CC(C)C1=CC....
5 4QAG ic50 = 4.8 uM F95 C11 H8 O6 c1cc(c(c2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: F95; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 F95 1 1
2 KOM 0.403226 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: F95; Similar ligands found: 150
No: Ligand Similarity coefficient
1 H05 0.9431
2 EY7 0.9414
3 P9T 0.9386
4 GTV 0.9369
5 KED 0.9368
6 YKG 0.9349
7 FUJ 0.9343
8 TWB 0.9325
9 7SX 0.9277
10 IBM 0.9243
11 9UG 0.9233
12 L8J 0.9232
13 VKE 0.9230
14 3N4 0.9220
15 EYA 0.9212
16 EYM 0.9155
17 982 0.9151
18 AO6 0.9143
19 T6Z 0.9138
20 JYW 0.9132
21 5WU 0.9131
22 7FF 0.9115
23 JYK 0.9104
24 AVR 0.9087
25 M5N 0.9083
26 XM5 0.9081
27 XJE 0.9066
28 FXH 0.9066
29 GO0 0.9060
30 QMS 0.9056
31 JXK 0.9053
32 M3Q 0.9048
33 8GK 0.9045
34 NLA 0.9032
35 96R 0.9025
36 KWH 0.9005
37 TXW 0.8965
38 LZ2 0.8964
39 96U 0.8962
40 I6G 0.8952
41 KWQ 0.8947
42 GO1 0.8940
43 JY2 0.8938
44 JXW 0.8938
45 5NS 0.8930
46 67X 0.8923
47 EV3 0.8922
48 I59 0.8915
49 790 0.8912
50 VYM 0.8909
51 5PX 0.8907
52 2J9 0.8906
53 TQU 0.8894
54 GNJ 0.8889
55 3E2 0.8881
56 7ZC 0.8879
57 8WZ 0.8877
58 4KL 0.8875
59 GC2 0.8866
60 JXZ 0.8862
61 SRO 0.8860
62 JYT 0.8856
63 FWB 0.8852
64 1KP 0.8847
65 7M6 0.8842
66 GNV 0.8839
67 772 0.8830
68 E7R 0.8825
69 MHK 0.8817
70 FBG 0.8812
71 OTD 0.8806
72 BK9 0.8803
73 ALN 0.8803
74 W22 0.8793
75 C8O 0.8791
76 2N0 0.8789
77 LP8 0.8787
78 ARP 0.8784
79 67Y 0.8783
80 CKA 0.8781
81 TNF 0.8780
82 AC2 0.8779
83 BB4 0.8779
84 JR2 0.8778
85 IOS 0.8755
86 MAG 0.8752
87 8RK 0.8752
88 JAK 0.8752
89 5OF 0.8748
90 4VS 0.8746
91 TSR 0.8744
92 K68 0.8729
93 UAN 0.8728
94 JHY 0.8726
95 NPL 0.8723
96 PLP 0.8721
97 XG1 0.8719
98 CX4 0.8718
99 APS 0.8717
100 SBK 0.8715
101 BZM 0.8714
102 KW8 0.8711
103 K66 0.8708
104 JTA 0.8705
105 L07 0.8705
106 GSY 0.8698
107 WUB 0.8698
108 CSN 0.8697
109 MT8 0.8691
110 NVU 0.8689
111 MXX 0.8684
112 D07 0.8680
113 6VD 0.8679
114 5NE 0.8679
115 G1P 0.8677
116 9F8 0.8671
117 S0I 0.8670
118 HLZ 0.8666
119 O83 0.8666
120 XFE 0.8666
121 DNC 0.8660
122 2JK 0.8657
123 25O 0.8655
124 B52 0.8645
125 W8G 0.8644
126 K3Q 0.8641
127 9LI 0.8637
128 3TJ 0.8636
129 CRZ 0.8630
130 JKZ 0.8629
131 7MX 0.8627
132 SG6 0.8625
133 MYI 0.8624
134 ZON 0.8618
135 0Q2 0.8612
136 CFA 0.8600
137 EXL 0.8595
138 R6T 0.8594
139 6DP 0.8573
140 9AP 0.8571
141 UXH 0.8555
142 DU 0.8547
143 5V7 0.8541
144 M4B 0.8541
145 226 0.8540
146 TDH 0.8539
147 X8D 0.8536
148 D80 0.8533
149 30G 0.8532
150 LDR 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QAG; Ligand: F95; 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: 4qag.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4QAG; Ligand: F95; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4qag.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4QAG; Ligand: F95; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4qag.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4QAG; Ligand: F95; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4qag.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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