Receptor
PDB id Resolution Class Description Source Keywords
2MAS 2.3 Å EC: 3.2.2.1 PURINE NUCLEOSIDE HYDROLASE WITH A TRANSITION STATE INHIBITOR CRITHIDIA FASCICULATA PURINE NUCLEOSIDE HYDROLASE INOSINE URIDINE IU-NH HYDROLASE PURINE NUCLEOSIDASE
Ref.: TRYPANOSOMAL NUCLEOSIDE HYDROLASE. A NOVEL MECHANISM FROM THE STRUCTURE WITH A TRANSITION-STATE INHIBITOR. BIOCHEMISTRY V. 37 6277 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:316;
B:316;
C:316;
D:316;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
PIR A:400;
B:400;
C:400;
D:400;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 30 nM
224.256 C11 H16 N2 O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2MAS 2.3 Å EC: 3.2.2.1 PURINE NUCLEOSIDE HYDROLASE WITH A TRANSITION STATE INHIBITOR CRITHIDIA FASCICULATA PURINE NUCLEOSIDE HYDROLASE INOSINE URIDINE IU-NH HYDROLASE PURINE NUCLEOSIDASE
Ref.: TRYPANOSOMAL NUCLEOSIDE HYDROLASE. A NOVEL MECHANISM FROM THE STRUCTURE WITH A TRANSITION-STATE INHIBITOR. BIOCHEMISTRY V. 37 6277 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2MAS Kd = 30 nM PIR C11 H16 N2 O3 c1cc(ccc1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2MAS Kd = 30 nM PIR C11 H16 N2 O3 c1cc(ccc1[....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2MAS Kd = 30 nM PIR C11 H16 N2 O3 c1cc(ccc1[....
2 1YOE - RIB C5 H10 O5 C([C@@H]1[....
3 3G5I - DNB C11 H17 N3 O3 c1cc(c(cc1....
4 3MKN Ki = 76 uM DNB C11 H17 N3 O3 c1cc(c(cc1....
5 3B9X - NOS C10 H12 N4 O5 c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PIR; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PIR 1 1
2 DNB 0.55102 0.954545
Similar Ligands (3D)
Ligand no: 1; Ligand: PIR; Similar ligands found: 188
No: Ligand Similarity coefficient
1 CTN 0.9682
2 URI 0.9626
3 DUR 0.9592
4 DCZ 0.9578
5 URD 0.9535
6 CTD 0.9523
7 2TU 0.9515
8 TYU 0.9493
9 K80 0.9488
10 ZEB 0.9443
11 I5A 0.9428
12 THU 0.9408
13 0DN 0.9336
14 1KN 0.9331
15 5AE 0.9267
16 ID2 0.9246
17 NOS 0.9244
18 THM 0.9242
19 5BT 0.9233
20 ADN 0.9221
21 5UD 0.9216
22 MCY 0.9215
23 DHZ 0.9213
24 GNW 0.9205
25 ANU 0.9200
26 HNK 0.9187
27 B86 0.9175
28 A7K 0.9167
29 SQP 0.9166
30 FMC 0.9158
31 2B4 0.9130
32 FMB 0.9118
33 TAL 0.9088
34 E0O 0.9085
35 FM1 0.9076
36 JVQ 0.9074
37 B2Y 0.9073
38 TBN 0.9057
39 4FP 0.9052
40 N2Y 0.9050
41 W29 0.9036
42 RQD 0.9035
43 16Z 0.9012
44 SV4 0.8984
45 RBV 0.8978
46 9W5 0.8978
47 IMH 0.8975
48 458 0.8974
49 TCL 0.8970
50 ENO 0.8966
51 TH4 0.8962
52 BRD 0.8957
53 A6H 0.8956
54 IM4 0.8955
55 N1Y 0.8951
56 MTA 0.8948
57 MTP 0.8939
58 FPL 0.8929
59 XYA 0.8925
60 HNL 0.8923
61 CP6 0.8912
62 PUR 0.8908
63 1DA 0.8907
64 BPS 0.8904
65 CMU 0.8900
66 CH8 0.8887
67 HJH 0.8880
68 TYR 0.8879
69 PRH 0.8879
70 HPR 0.8877
71 PF1 0.8875
72 TIA 0.8872
73 A4Q 0.8872
74 MJ5 0.8871
75 8OB 0.8869
76 RIS 0.8868
77 ING 0.8858
78 ACE PHE 0.8853
79 PQT 0.8847
80 BCK 0.8842
81 MDR 0.8840
82 A 0.8840
83 N8Z 0.8837
84 HX8 0.8833
85 CP7 0.8830
86 3B4 0.8826
87 Y4L 0.8826
88 6J3 0.8825
89 89J 0.8820
90 50C 0.8819
91 FM2 0.8810
92 OBP 0.8809
93 A9O 0.8808
94 BDJ 0.8808
95 7ZL 0.8807
96 C0H 0.8803
97 0A9 0.8802
98 B23 0.8802
99 MTM 0.8795
100 9PL 0.8791
101 MZR 0.8786
102 6J9 0.8781
103 TIZ 0.8779
104 EXG 0.8778
105 IWH 0.8773
106 9DI 0.8771
107 HNH 0.8770
108 EBP 0.8768
109 FUZ 0.8764
110 PJW 0.8763
111 GMP 0.8762
112 RPN 0.8761
113 1CY 0.8760
114 M02 0.8754
115 DTY 0.8751
116 T2D 0.8749
117 BZS 0.8745
118 AVI 0.8741
119 CLU 0.8738
120 6J5 0.8732
121 JRB 0.8724
122 1Z8 0.8723
123 977 0.8720
124 8OE 0.8720
125 PFF 0.8720
126 TCC 0.8720
127 A9K 0.8719
128 CH9 0.8716
129 A4N 0.8714
130 A4T 0.8713
131 79W 0.8708
132 DCN 0.8706
133 NI9 0.8703
134 MTH 0.8703
135 C53 0.8702
136 ZOL 0.8699
137 CBQ 0.8698
138 KYN 0.8698
139 A4B 0.8695
140 BPY 0.8691
141 FWD 0.8688
142 5FD 0.8688
143 MXD 0.8686
144 459 0.8680
145 2GA 0.8678
146 DAH 0.8674
147 AJD 0.8672
148 1U7 0.8672
149 AKD 0.8670
150 3QO 0.8669
151 54F 0.8665
152 1Z6 0.8661
153 YOF 0.8660
154 FCD 0.8659
155 KTJ 0.8659
156 EN1 0.8655
157 7Q1 0.8653
158 F16 0.8652
159 2LT 0.8652
160 6HX 0.8650
161 DC5 0.8650
162 5N5 0.8644
163 9VZ 0.8641
164 WL3 0.8641
165 6CR 0.8640
166 2FA 0.8640
167 A1Y 0.8640
168 5NB 0.8635
169 C6J 0.8633
170 FHC 0.8630
171 PPY 0.8627
172 PH3 0.8624
173 RAB 0.8620
174 BP3 0.8620
175 5CD 0.8620
176 AUT 0.8617
177 AVJ 0.8592
178 42R 0.8589
179 HWD 0.8589
180 TB8 0.8586
181 LDC 0.8579
182 PHE 0.8577
183 C6Z 0.8576
184 ERZ 0.8563
185 UA2 0.8560
186 7QS 0.8553
187 DE3 0.8552
188 TOH 0.8546
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2MAS; Ligand: PIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2mas.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2MAS; Ligand: PIR; 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: 2mas.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2MAS; Ligand: PIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2mas.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2MAS; Ligand: PIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2mas.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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