Receptor
PDB id Resolution Class Description Source Keywords
3epx 1.85 Å EC: 3.2.2.1 CRYSTAL STRUCTURE OF TRYPANOSOMA VIVAX NUCLEOSIDE HYDROLASE WITH THE INHIBITOR (2R,3R,4S)-2-(HYDROXYMETHYL)-1-(QUINOLINY LMETHYL)PYRROLIDIN-3,4-DIOL TRYPANOSOMA VIVAX ROSSMANN FOLD ACTIVE SITE LOOPS AROMATIC STACKING HYDROLA
Ref.: CRYSTAL STRUCTURES OF T. VIVAX NUCLEOSIDE HYDROLASE COMPLEX WITH NEW POTENT AND SPECIFIC INHIBITORS. BIOCHIM.BIOPHYS.ACTA V.1794 953 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1001;
B:1002;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
GOL A:1003;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
IMQ A:1002;
B:1003;
 Valid;
Valid;
 none;
none;
 Ki = 10.8 nM
274.315 C15 H18 N2 O3 c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EPW 1.3 Å EC: 3.2.2.1 CRYSTAL STRUCTURE OF TRYPANOSOMA VIVAX NUCLEOSIDE HYDROLASE WITH THE INHIBITOR (2R,3R,4S)-1-[(4-HYDROXY-5H-PYRROLO[3,2-D ]PYRIMIDIN-7-YL)METHYL]-2-(HYDROXYMETHYL)PYRROLIDIN-3,4-DI TRYPANOSOMA VIVAX ROSSMANN FOLD ACTIVE SITE LOOPS AROMATIC STACKING HYDROLA
Ref.: CRYSTAL STRUCTURES OF T. VIVAX NUCLEOSIDE HYDROLASE COMPLEX WITH NEW POTENT AND SPECIFIC INHIBITORS. BIOCHIM.BIOPHYS.ACTA V.1794 953 2009
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3B9G Ki = 19 uM IMH C11 H14 N4 O4 c1c(c2c([n....
2 3EPW Ki = 4.4 nM JMQ C12 H16 N4 O4 c1c(c2c([n....
3 2FF1 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1KIC - NOS C10 H12 N4 O5 c1nc2c(n1[....
5 1R4F - AD3 C11 H14 N4 O4 c1cnc(c2c1....
6 1KIE - AD3 C11 H14 N4 O4 c1cnc(c2c1....
7 3EPX Ki = 10.8 nM IMQ C15 H18 N2 O3 c1cc2cccnc....
8 1HP0 Ki = 0.2 uM AD3 C11 H14 N4 O4 c1cnc(c2c1....
9 2FF2 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B9G Ki = 19 uM IMH C11 H14 N4 O4 c1c(c2c([n....
2 3EPW Ki = 4.4 nM JMQ C12 H16 N4 O4 c1c(c2c([n....
3 2FF1 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1KIC - NOS C10 H12 N4 O5 c1nc2c(n1[....
5 1R4F - AD3 C11 H14 N4 O4 c1cnc(c2c1....
6 1KIE - AD3 C11 H14 N4 O4 c1cnc(c2c1....
7 3EPX Ki = 10.8 nM IMQ C15 H18 N2 O3 c1cc2cccnc....
8 1HP0 Ki = 0.2 uM AD3 C11 H14 N4 O4 c1cnc(c2c1....
9 2FF2 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
10 4I71 Ki = 18 nM AGV C12 H17 N5 O3 c1c(c2c([n....
11 4I74 - MBY C12 H15 N3 O4 S c1c(c2c(s1....
12 4I73 Ki = 190 nM MBY C12 H15 N3 O4 S c1c(c2c(s1....
13 4I72 Ki = 0.9 nM UA2 C11 H15 N5 O3 c1c(c2c([n....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3B9G Ki = 19 uM IMH C11 H14 N4 O4 c1c(c2c([n....
2 3EPW Ki = 4.4 nM JMQ C12 H16 N4 O4 c1c(c2c([n....
3 2FF1 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1KIC - NOS C10 H12 N4 O5 c1nc2c(n1[....
5 1R4F - AD3 C11 H14 N4 O4 c1cnc(c2c1....
6 1KIE - AD3 C11 H14 N4 O4 c1cnc(c2c1....
7 3EPX Ki = 10.8 nM IMQ C15 H18 N2 O3 c1cc2cccnc....
8 1HP0 Ki = 0.2 uM AD3 C11 H14 N4 O4 c1cnc(c2c1....
9 2FF2 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
10 4I71 Ki = 18 nM AGV C12 H17 N5 O3 c1c(c2c([n....
11 4I74 - MBY C12 H15 N3 O4 S c1c(c2c(s1....
12 4I73 Ki = 190 nM MBY C12 H15 N3 O4 S c1c(c2c(s1....
13 4I72 Ki = 0.9 nM UA2 C11 H15 N5 O3 c1c(c2c([n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IMQ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 IMQ 1 1
2 AGV 0.417722 0.870968
3 MBY 0.405063 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: IMQ; Similar ligands found: 111
No: Ligand Similarity coefficient
1 JMQ 0.9615
2 X2M 0.9342
3 8P3 0.9227
4 IMV 0.9110
5 4K2 0.9096
6 A7M 0.9087
7 S0I 0.9085
8 145 0.9028
9 CIW 0.8993
10 AX8 0.8985
11 5P7 0.8967
12 NQ7 0.8933
13 IWH 0.8932
14 QTS 0.8908
15 CJZ 0.8906
16 ID8 0.8889
17 3AK 0.8887
18 A4V 0.8884
19 UA2 0.8873
20 6J3 0.8872
21 IMH 0.8867
22 QRP 0.8864
23 TLF 0.8862
24 AOD 0.8856
25 3B4 0.8850
26 Y3J 0.8847
27 NOS 0.8833
28 ITW 0.8829
29 HO4 0.8826
30 ADN 0.8825
31 EXG 0.8805
32 PRH 0.8802
33 AFX 0.8796
34 LI4 0.8789
35 9E3 0.8788
36 BC3 0.8787
37 TRP 0.8785
38 H35 0.8773
39 17C 0.8768
40 Q5M 0.8760
41 69K 0.8754
42 MG7 0.8754
43 4P8 0.8754
44 RPP 0.8746
45 FVY 0.8745
46 PW1 0.8742
47 5ID 0.8740
48 5E4 0.8740
49 H7S 0.8738
50 Z15 0.8738
51 F01 0.8726
52 ZJB 0.8721
53 MHD GAL 0.8709
54 CMU 0.8709
55 IAG 0.8708
56 9FN 0.8707
57 BGC OXZ 0.8702
58 AEY 0.8700
59 NOC 0.8696
60 LLG 0.8691
61 CTN 0.8689
62 JA3 0.8685
63 URI 0.8682
64 TCC 0.8681
65 THM 0.8673
66 3D1 0.8672
67 Z57 0.8671
68 FT1 0.8668
69 FUC GAL 0.8668
70 5N5 0.8666
71 NIY 0.8664
72 TO1 0.8658
73 CD9 0.8655
74 FTU 0.8649
75 ARJ 0.8644
76 IQP 0.8644
77 FMB 0.8641
78 ON1 0.8637
79 QUB 0.8637
80 XYA 0.8637
81 PUR 0.8636
82 WL3 0.8634
83 GAL GLA 0.8628
84 EKH 0.8627
85 TBN 0.8626
86 1DA 0.8625
87 A4G 0.8623
88 ZEZ 0.8623
89 5NB 0.8622
90 CL9 0.8622
91 SGV 0.8618
92 SCE 0.8616
93 27M 0.8608
94 3L1 0.8606
95 FUZ 0.8604
96 DBQ 0.8603
97 7Z9 0.8596
98 IAV 0.8587
99 RVN 0.8581
100 VJJ 0.8572
101 94M 0.8565
102 UN4 0.8565
103 KLT 0.8563
104 0DN 0.8561
105 CMP 0.8558
106 2J5 0.8550
107 DBS 0.8546
108 BDJ 0.8542
109 B1T 0.8534
110 536 0.8532
111 ZIQ 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EPW; Ligand: JMQ; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 3epw.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3MKN DNB 33.2278
2 3MKN DNB 33.2278
3 1YOE RIB 38.1988
4 1YOE RIB 38.1988
Pocket No.: 2; Query (leader) PDB : 3EPW; Ligand: JMQ; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 3epw.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3MKN DNB 33.2278
2 3MKN DNB 33.2278
3 1YOE RIB 38.1988
4 1YOE RIB 38.1988
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