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Receptor
PDB id Resolution Class Description Source Keywords
3ISN 2.5 Å EC: 2.7.7.49 CRYSTAL STRUCTURE OF HIV-1 RT BOUND TO A 6-VINYLPYRIMIDINE INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS HIV-1 INHIBITOR RT TRANSFERASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE BOUND TO A NON-NUCLEOSIDE INHIBITOR WITH A NOVEL MECHANISM OF ACTION ANGEW.CHEM.INT.ED.ENGL. V. 49 1805 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDM C:561;
Valid;
none;
Ki = 8 nM
227.283 C9 H13 N3 O2 S CN(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ISN 2.5 Å EC: 2.7.7.49 CRYSTAL STRUCTURE OF HIV-1 RT BOUND TO A 6-VINYLPYRIMIDINE INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS HIV-1 INHIBITOR RT TRANSFERASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE BOUND TO A NON-NUCLEOSIDE INHIBITOR WITH A NOVEL MECHANISM OF ACTION ANGEW.CHEM.INT.ED.ENGL. V. 49 1805 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3ISN Ki = 8 nM EDM C9 H13 N3 O2 S CN(C)c1cc(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 3T1A Ki = 4.3 nM 5MA C20 H14 Cl3 N7 O c1cc2c([nH....
2 3LAK - KR1 C22 H20 F N5 O3 Cc1cc(cc(c....
3 3ISN Ki = 8 nM EDM C9 H13 N3 O2 S CN(C)c1cc(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 3T1A Ki = 4.3 nM 5MA C20 H14 Cl3 N7 O c1cc2c([nH....
2 3LAK - KR1 C22 H20 F N5 O3 Cc1cc(cc(c....
3 3ISN Ki = 8 nM EDM C9 H13 N3 O2 S CN(C)c1cc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EDM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EDM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ISN; Ligand: EDM; Similar sites found with APoc: 39
This union binding pocket(no: 1) in the query (biounit: 3isn.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 1RX0 FAD 2.03562
2 3LN0 52B 2.10773
3 4MV1 ADP 2.10773
4 3G2O SAM 2.34114
5 4N9I PCG 2.85714
6 1OJ4 CDM 3.18021
7 4C5N ACP 3.26087
8 4C5N PXL 3.26087
9 5XFV FMN 3.59281
10 2BW7 APC 3.65297
11 2C9E PID 4.28135
12 5JCM FAD 4.64286
13 5JCM NAD 4.64286
14 1EKX PAL 4.82315
15 1TED MYR 4.83461
16 3OIX FMN 5.38642
17 4WZH FMN 5.4755
18 2NXW TPP 5.8548
19 2WTX UDP 6.08899
20 2WTX VDO 6.08899
21 4YCA NDP 6.12245
22 3K7S R52 6.14525
23 1E7S NAP 6.23053
24 5K21 6QF 6.38298
25 6GL8 F3Q 6.39535
26 3N7H DE3 6.4
27 5TCI 79V 6.52174
28 2R3A SAM 6.66667
29 6AM8 PLT 6.79157
30 3I54 CMP 7.02576
31 1VBI NAD 7.26744
32 5I8F ML1 7.27273
33 3T1O GDP 8.08081
34 2WKV COA 8.16327
35 3AD8 FAD 9.90099
36 3AD8 PYC 9.90099
37 3UG4 AHR 11.7096
38 3DZT EAH 14.1914
39 4Q5M ROC 17.734
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