Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:403;
A:404;
A:406;
A:407;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
58.693 Ni [Ni+2...
AGV A:401;
Valid;
none;
Ki = 18 nM
279.295 C12 H17 N5 O3 c1c(c...
TRS A:405;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
CA A:402;
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: AGV; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 AGV 1 1
2 4F0 0.512821 0.80303
3 TDI 0.512821 0.80303
4 C1Y 0.5 0.80303
5 OS2 0.488095 0.828125
6 MBY 0.467532 0.808824
7 2EL 0.465909 0.892308
8 GMD 0.45977 0.875
9 BIG 0.45977 0.779412
10 4CT 0.449438 0.757143
11 DF9 0.444444 0.84127
12 3QA 0.444444 0.892308
13 4EH 0.444444 0.791045
14 OS3 0.43956 0.80303
15 HCE 0.430108 0.861538
16 IMQ 0.417722 0.870968
17 JMQ 0.409639 0.838235
Similar Ligands (3D)
Ligand no: 1; Ligand: AGV; Similar ligands found: 84
No: Ligand Similarity coefficient
1 ADN 0.9229
2 B5A 0.9157
3 X2M 0.9060
4 NXB 0.9058
5 IMH 0.9041
6 UA2 0.9001
7 NOS 0.8999
8 BC3 0.8982
9 27M 0.8970
10 CMP 0.8966
11 5AD 0.8960
12 3D1 0.8925
13 5FD 0.8924
14 4WF 0.8913
15 FMC 0.8912
16 C4F 0.8897
17 JA3 0.8896
18 QRP 0.8892
19 69K 0.8887
20 PE2 0.8885
21 5F1 0.8882
22 KUP 0.8873
23 3L1 0.8860
24 AX8 0.8859
25 SNI 0.8859
26 P2L 0.8845
27 8DA 0.8840
28 IMV 0.8828
29 TRP 0.8824
30 8P3 0.8823
31 NQ7 0.8816
32 AFX 0.8812
33 DIH 0.8805
34 EXG 0.8797
35 ACK 0.8790
36 CL9 0.8786
37 NAL 0.8781
38 Y3J 0.8776
39 3G3 0.8772
40 4K2 0.8770
41 6SX 0.8770
42 A4V 0.8770
43 RE4 0.8753
44 SP1 0.8749
45 0QV 0.8747
46 4EU 0.8741
47 MDR 0.8726
48 ID8 0.8726
49 5N5 0.8714
50 8HG 0.8711
51 GNG 0.8708
52 FT1 0.8707
53 6SW 0.8701
54 FT2 0.8695
55 7CH 0.8692
56 BZM 0.8690
57 3BH 0.8690
58 6J3 0.8680
59 FMB 0.8679
60 5ER 0.8678
61 94M 0.8677
62 5ID 0.8667
63 ITW 0.8666
64 ZJB 0.8665
65 RP1 0.8662
66 7WD 0.8652
67 A4D 0.8635
68 2FA 0.8627
69 KTM 0.8626
70 5CJ 0.8625
71 Q9P 0.8625
72 QQX 0.8623
73 QQY 0.8614
74 43F 0.8603
75 2L2 0.8603
76 H4B 0.8585
77 0QX 0.8575
78 FB4 0.8575
79 IWH 0.8574
80 QEI 0.8571
81 FTU 0.8557
82 WG8 0.8551
83 7XX 0.8547
84 T3P 0.8542
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
APoc FAQ
Feedback