Receptor
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
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...
JMQ A:1002;
B:1003;
 Valid;
Valid;
 none;
none;
 Ki = 4.4 nM
280.28 C12 H16 N4 O4 c1c(c...
MG A:1003;
B:1004;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
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: JMQ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 JMQ 1 1
2 DIH 0.506494 0.953846
3 AGV 0.409639 0.838235
4 SSI 0.4 0.733333
Similar Ligands (3D)
Ligand no: 1; Ligand: JMQ; Similar ligands found: 129
No: Ligand Similarity coefficient
1 MBY 0.9927
2 IMQ 0.9615
3 ADN 0.9222
4 B5A 0.9178
5 IMH 0.9119
6 UA2 0.9109
7 NXB 0.9076
8 NOS 0.9063
9 X2M 0.9045
10 3D1 0.9026
11 BC3 0.9021
12 THM 0.8986
13 5F1 0.8979
14 C4F 0.8970
15 69K 0.8970
16 27M 0.8968
17 0DN 0.8958
18 5CD 0.8950
19 JA3 0.8943
20 CMP 0.8929
21 FMC 0.8928
22 4WF 0.8922
23 PE2 0.8920
24 6SX 0.8916
25 TCL 0.8915
26 5AD 0.8907
27 5FD 0.8903
28 3L1 0.8899
29 8P3 0.8884
30 GNG 0.8883
31 SNI 0.8878
32 QRP 0.8873
33 PRH 0.8865
34 KUP 0.8857
35 A18 0.8855
36 6MD 0.8853
37 8DA 0.8852
38 MCY 0.8852
39 1DA 0.8844
40 GMP 0.8843
41 P2L 0.8840
42 CC5 0.8829
43 EXG 0.8828
44 4K2 0.8828
45 IMV 0.8827
46 7CH 0.8822
47 AD3 0.8822
48 NQ7 0.8806
49 DE7 0.8802
50 ARJ 0.8794
51 ACK 0.8793
52 AFX 0.8791
53 AX8 0.8790
54 0QV 0.8783
55 URI 0.8780
56 Y3J 0.8778
57 6SZ 0.8776
58 FMB 0.8771
59 CFE 0.8765
60 3G3 0.8761
61 NAL 0.8760
62 TRP 0.8757
63 ZJB 0.8753
64 SP1 0.8753
65 QQY 0.8750
66 PU2 0.8747
67 A4V 0.8747
68 RP1 0.8742
69 5N5 0.8740
70 RE4 0.8738
71 5ER 0.8736
72 QQX 0.8735
73 NOC 0.8733
74 MTA 0.8733
75 ITW 0.8731
76 6SW 0.8727
77 4EU 0.8724
78 A4D 0.8718
79 CL9 0.8716
80 ID8 0.8715
81 QS4 0.8714
82 MHD GAL 0.8713
83 XYA 0.8707
84 C5Q 0.8707
85 MDR 0.8705
86 6J3 0.8703
87 HPR 0.8701
88 8HG 0.8696
89 FT2 0.8691
90 5ID 0.8690
91 FT1 0.8690
92 FM1 0.8685
93 94M 0.8675
94 PUR 0.8675
95 3BH 0.8674
96 7D7 0.8671
97 FTU 0.8665
98 TBN 0.8663
99 FB4 0.8661
100 RPP 0.8660
101 BZM 0.8656
102 IM5 0.8654
103 MTP 0.8653
104 ZIQ 0.8652
105 2L2 0.8650
106 Q9P 0.8648
107 DMB 0.8647
108 FM2 0.8646
109 GA2 0.8642
110 0QX 0.8641
111 7WD 0.8637
112 DCF 0.8633
113 5CJ 0.8631
114 H4B 0.8621
115 2FA 0.8621
116 XTS 0.8618
117 WG8 0.8613
118 43F 0.8612
119 A 0.8611
120 DBM 0.8596
121 BMA IFM 0.8592
122 DBS 0.8582
123 IWH 0.8576
124 TDI 0.8572
125 F01 0.8570
126 TAL 0.8566
127 EKH 0.8555
128 MZR 0.8550
129 T3P 0.8542
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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