Receptor
PDB id Resolution Class Description Source Keywords
4I74 1.68 Å EC: 3.2.2.1 CRYSTAL STRUCTURE OF THE TRYPANOSOMA BRUCEI INOSINE-ADENOSIN GUANOSINE NUCLEOSIDE HYDROLASE IN COMPLEX WITH COMPOUND UAMA ND ALLOSTERICALLY INHIBITED BY A NI2+ ION TRYPANOSOMA BRUCEI BRUCEI NUCLEOSIDE HYDROLASE OPEN (ALPHABETA) STRUCTURE NH FOLD HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURES OF PURINE NUCLEOSIDASE FROM TRYPANOSOMA BOUND TO ISOZYME-SPECIFIC TRYPANOCIDALS AND A NOVEL METALORGANIC INHIBITOR ACTA CRYSTALLOGR.,SECT.D V. 69 1553 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:403;
A:404;
A:406;
A:410;
A:407;
A:405;
A:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
TRS A:409;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
MBY A:408;
Valid;
none;
submit data
297.33 C12 H15 N3 O4 S c1c(c...
CA A:401;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I71 1.28 Å EC: 3.2.2.1 CRYSTAL STRUCTURE OF THE TRYPANOSOMA BRUCEI INOSINE-ADENOSIN GUANOSINE NUCLEOSIDE HYDROLASE IN COMPLEX WITH A TRYPANOCIDC OMPOUND TRYPANOSOMA BRUCEI BRUCEI NUCLEOSIDE HYDROLASE OPEN (ALPHABETA) STRUCTURE NH FOLD HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURES OF PURINE NUCLEOSIDASE FROM TRYPANOSOMA BOUND TO ISOZYME-SPECIFIC TRYPANOCIDALS AND A NOVEL METALORGANIC INHIBITOR ACTA CRYSTALLOGR.,SECT.D V. 69 1553 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4I71 Ki = 18 nM AGV C12 H17 N5 O3 c1c(c2c([n....
2 4I74 - MBY C12 H15 N3 O4 S c1c(c2c(s1....
3 4I73 Ki = 190 nM MBY C12 H15 N3 O4 S c1c(c2c(s1....
4 4I72 Ki = 0.9 nM UA2 C11 H15 N5 O3 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: MBY; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MBY 1 1
2 AGV 0.467532 0.808824
3 IMQ 0.405063 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: MBY; Similar ligands found: 125
No: Ligand Similarity coefficient
1 JMQ 0.9927
2 B5A 0.9145
3 IMH 0.9130
4 CJZ 0.9109
5 UA2 0.9104
6 ADN 0.9097
7 NOS 0.9067
8 X2M 0.9046
9 NXB 0.9020
10 THM 0.9016
11 27M 0.9013
12 3D1 0.9007
13 8P3 0.8982
14 LI4 0.8972
15 JA3 0.8959
16 5F1 0.8955
17 0DN 0.8946
18 69K 0.8941
19 BNY 0.8930
20 CMP 0.8914
21 BC3 0.8898
22 BGC BGC 0.8896
23 SNI 0.8892
24 4WF 0.8889
25 5AD 0.8888
26 C4F 0.8885
27 TCL 0.8882
28 GNG 0.8881
29 DIH 0.8878
30 5CD 0.8868
31 ZJB 0.8867
32 8DA 0.8861
33 3L1 0.8855
34 QRP 0.8844
35 IMV 0.8832
36 AD3 0.8828
37 5ID 0.8823
38 5FD 0.8819
39 BZM 0.8818
40 4K2 0.8814
41 6MD 0.8811
42 3AK 0.8810
43 AX8 0.8808
44 NQ7 0.8806
45 ACK 0.8797
46 GMP 0.8795
47 CC5 0.8794
48 KUP 0.8782
49 6J3 0.8782
50 KTM 0.8779
51 AFX 0.8779
52 6SX 0.8770
53 URI 0.8764
54 XYA 0.8760
55 MHD GAL 0.8759
56 EXG 0.8755
57 QQY 0.8754
58 0QV 0.8753
59 SP1 0.8752
60 2L2 0.8746
61 FT3 0.8742
62 TRP 0.8735
63 ID8 0.8734
64 FT1 0.8732
65 MDR 0.8719
66 A4V 0.8719
67 ITW 0.8717
68 TCC 0.8714
69 RP1 0.8713
70 7D7 0.8710
71 Y3J 0.8706
72 7WD 0.8706
73 FMB 0.8706
74 CL9 0.8704
75 TO1 0.8702
76 FTU 0.8699
77 MTA 0.8696
78 NOC 0.8694
79 NAL 0.8692
80 6SW 0.8685
81 7XX 0.8683
82 FT2 0.8681
83 CC7 0.8677
84 TBN 0.8675
85 RE4 0.8674
86 0OP 0.8672
87 5N5 0.8672
88 3BH 0.8668
89 5CJ 0.8668
90 9ME 0.8668
91 FM2 0.8666
92 Q9P 0.8660
93 EKH 0.8657
94 BMA IFM 0.8656
95 7CH 0.8655
96 RPP 0.8654
97 43F 0.8651
98 WG8 0.8648
99 ARJ 0.8648
100 TLF 0.8645
101 6SZ 0.8641
102 FB4 0.8639
103 H4B 0.8638
104 8HG 0.8635
105 XTS 0.8628
106 2FA 0.8628
107 C5Q 0.8628
108 6SY 0.8623
109 IWH 0.8622
110 A4D 0.8620
111 QS4 0.8619
112 DMB 0.8617
113 536 0.8612
114 9W7 0.8609
115 SCE 0.8597
116 PU2 0.8586
117 LFK 0.8578
118 MG7 0.8577
119 SA0 0.8576
120 UMP 0.8569
121 DBS 0.8560
122 DCF 0.8546
123 UAY 0.8542
124 T3P 0.8531
125 2J5 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I71; Ligand: AGV; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4i71.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1YOE RIB 33.5404
Pocket No.: 2; Query (leader) PDB : 4I71; Ligand: AGV; 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: 4i71.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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