Receptor
PDB id Resolution Class Description Source Keywords
1Z34 2.4 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF TRICHOMONAS VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEXED WITH 2-FLUORO-2'-DEOXYADENOSINE TRICHOMONAS VAGINALIS ALPHA-BETA-ALPHA SANDWICH TRANSFERASE
Ref.: IDENTIFICATION OF A SUBVERSIVE SUBSTRATE OF TRICHOM VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE AND THE C STRUCTURE OF THE ENZYME-SUBSTRATE COMPLEX. J.BIOL.CHEM. V. 280 22318 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2FD A:300;
Valid;
none;
ic50 = 0.42 mM
269.232 C10 H12 F N5 O3 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Z34 2.4 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF TRICHOMONAS VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEXED WITH 2-FLUORO-2'-DEOXYADENOSINE TRICHOMONAS VAGINALIS ALPHA-BETA-ALPHA SANDWICH TRANSFERASE
Ref.: IDENTIFICATION OF A SUBVERSIVE SUBSTRATE OF TRICHOM VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE AND THE C STRUCTURE OF THE ENZYME-SUBSTRATE COMPLEX. J.BIOL.CHEM. V. 280 22318 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1Z35 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
2 1Z34 ic50 = 0.42 mM 2FD C10 H12 F N5 O3 c1nc2c(nc(....
3 1Z38 - NOS C10 H12 N4 O5 c1nc2c(n1[....
70% Homology Family (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1Z35 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
2 1Z34 ic50 = 0.42 mM 2FD C10 H12 F N5 O3 c1nc2c(nc(....
3 1Z38 - NOS C10 H12 N4 O5 c1nc2c(n1[....
4 1PR1 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
5 1OUM - TAL C12 H16 N4 O4 Cc1c2c(ncn....
6 1PR2 - MDR C11 H14 N4 O3 Cc1c2c(ncn....
7 1PR5 Ki = 120 uM TBN C11 H14 N4 O4 c1cn(c2c1c....
8 1PKE - 2FD C10 H12 F N5 O3 c1nc2c(nc(....
9 1PR6 - XYA C10 H13 N5 O4 c1nc(c2c(n....
10 1PR0 - NOS C10 H12 N4 O5 c1nc2c(n1[....
11 1PK9 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
12 1OV6 - DBM C12 H16 N4 O4 Cc1c2c(ncn....
13 1PR4 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
14 1PK7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
15 1OVG - MDR C11 H14 N4 O3 Cc1c2c(ncn....
16 1OU4 - 6MP C6 H6 N4 Cc1c2c(nc[....
17 1OTY - 6MP C6 H6 N4 Cc1c2c(nc[....
18 3UT6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
19 1PW7 - RAB C10 H13 N5 O4 c1nc(c2c(n....
20 1K9S - FM2 C11 H16 N5 O4 C[n+]1cnc2....
21 1A69 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
22 1VHW - ADN C10 H13 N5 O4 c1nc(c2c(n....
23 5MX4 - HPA C5 H4 N4 O c1[nH]c2c(....
24 5MX6 - HPA C5 H4 N4 O c1[nH]c2c(....
25 5MX8 - HPA C5 H4 N4 O c1[nH]c2c(....
26 6F4X Kd = 10.7 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
27 6F4W Kd = 2.95 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
28 2AC7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
29 3UAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
30 3UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
31 3UAX - NOS C10 H12 N4 O5 c1nc2c(n1[....
32 3UAW - ADN C10 H13 N5 O4 c1nc(c2c(n....
33 4DAO - ADE C5 H5 N5 c1[nH]c2c(....
34 4DA6 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
35 4DA7 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
36 4DAE - 6CR C10 H12 Cl N5 O4 c1nc2c(n1[....
37 4D9H - ADN C10 H13 N5 O4 c1nc(c2c(n....
38 4D8V - ADE C5 H5 N5 c1[nH]c2c(....
39 4DAB - HPA C5 H4 N4 O c1[nH]c2c(....
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1Z35 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
2 1Z34 ic50 = 0.42 mM 2FD C10 H12 F N5 O3 c1nc2c(nc(....
3 1Z38 - NOS C10 H12 N4 O5 c1nc2c(n1[....
4 1PR1 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
5 1OUM - TAL C12 H16 N4 O4 Cc1c2c(ncn....
6 1PR2 - MDR C11 H14 N4 O3 Cc1c2c(ncn....
7 1PR5 Ki = 120 uM TBN C11 H14 N4 O4 c1cn(c2c1c....
8 1PKE - 2FD C10 H12 F N5 O3 c1nc2c(nc(....
9 1PR6 - XYA C10 H13 N5 O4 c1nc(c2c(n....
10 1PR0 - NOS C10 H12 N4 O5 c1nc2c(n1[....
11 1PK9 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
12 1OV6 - DBM C12 H16 N4 O4 Cc1c2c(ncn....
13 1PR4 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
14 1PK7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
15 1OVG - MDR C11 H14 N4 O3 Cc1c2c(ncn....
16 1OU4 - 6MP C6 H6 N4 Cc1c2c(nc[....
17 1OTY - 6MP C6 H6 N4 Cc1c2c(nc[....
18 3UT6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
19 1PW7 - RAB C10 H13 N5 O4 c1nc(c2c(n....
20 1K9S - FM2 C11 H16 N5 O4 C[n+]1cnc2....
21 1A69 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
22 1VHW - ADN C10 H13 N5 O4 c1nc(c2c(n....
23 5MX4 - HPA C5 H4 N4 O c1[nH]c2c(....
24 5MX6 - HPA C5 H4 N4 O c1[nH]c2c(....
25 5MX8 - HPA C5 H4 N4 O c1[nH]c2c(....
26 6F4X Kd = 10.7 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
27 6F4W Kd = 2.95 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
28 1JDT - MTA C11 H15 N5 O3 S CSC[C@@H]1....
29 1JE1 - GMP C10 H13 N5 O5 c1nc2c(n1[....
30 1JDZ - FMB C10 H12 N4 O5 C1=Nc2c(n[....
31 2AC7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
32 3UAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
33 3UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
34 3UAX - NOS C10 H12 N4 O5 c1nc2c(n1[....
35 3UAW - ADN C10 H13 N5 O4 c1nc(c2c(n....
36 1ODI Kd = 62 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
37 1ODJ Kd = 80 uM GMP C10 H13 N5 O5 c1nc2c(n1[....
38 4DAO - ADE C5 H5 N5 c1[nH]c2c(....
39 4DA6 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
40 4DA7 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
41 4DAE - 6CR C10 H12 Cl N5 O4 c1nc2c(n1[....
42 4D9H - ADN C10 H13 N5 O4 c1nc(c2c(n....
43 4D8V - ADE C5 H5 N5 c1[nH]c2c(....
44 4DAB - HPA C5 H4 N4 O c1[nH]c2c(....
45 3U40 - ADN C10 H13 N5 O4 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2FD; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 2FD 1 1
2 CL9 0.676923 0.971014
3 3D1 0.590909 0.926471
4 3L1 0.590909 0.926471
5 2FA 0.58209 0.914286
6 MDR 0.486111 0.869565
7 5F1 0.486111 0.882353
8 HF7 0.460674 0.794872
9 DA 0.45 0.802632
10 D5M 0.45 0.802632
11 EXX 0.444444 0.842857
12 HFD 0.431818 0.797468
13 JSQ 0.431818 0.797468
14 DAT 0.430233 0.805195
15 AS 0.426829 0.7625
16 6OG 0.418605 0.753086
17 AVV 0.414894 0.846154
18 DTP 0.411111 0.805195
Similar Ligands (3D)
Ligand no: 1; Ligand: 2FD; Similar ligands found: 201
No: Ligand Similarity coefficient
1 GNG 0.9995
2 GMP 0.9768
3 6CR 0.9717
4 ADN 0.9677
5 8HG 0.9662
6 FMC 0.9658
7 FMB 0.9653
8 GA2 0.9617
9 NOS 0.9572
10 FM1 0.9567
11 TBN 0.9565
12 1DA 0.9551
13 XYA 0.9533
14 HPR 0.9519
15 THM 0.9516
16 RAB 0.9506
17 5AD 0.9501
18 PRH 0.9496
19 IMH 0.9494
20 TAL 0.9493
21 CDY 0.9463
22 XTS 0.9457
23 0DN 0.9448
24 4UO 0.9448
25 A 0.9429
26 5BT 0.9399
27 PUR 0.9376
28 CFE 0.9375
29 FM2 0.9365
30 MG7 0.9365
31 MTA 0.9359
32 MTP 0.9331
33 5MD 0.9328
34 DBM 0.9318
35 H7S 0.9318
36 DCF 0.9306
37 3BH 0.9297
38 FTU 0.9277
39 13A 0.9273
40 AC2 0.9269
41 8OX 0.9269
42 5ID 0.9269
43 5N5 0.9267
44 5NB 0.9260
45 3AD 0.9258
46 5CD 0.9253
47 A4D 0.9250
48 B86 0.9249
49 EKH 0.9242
50 PE2 0.9235
51 NWW 0.9230
52 MTM 0.9226
53 CTE 0.9218
54 UA2 0.9208
55 6MD 0.9191
56 LLT 0.9169
57 5UD 0.9169
58 9DI 0.9155
59 5FD 0.9153
60 IMG 0.9152
61 MTH 0.9143
62 AOJ 0.9139
63 DUR 0.9129
64 MTI 0.9093
65 RPP 0.9091
66 X2M 0.9053
67 3DT 0.9048
68 DTE 0.9044
69 BC3 0.9043
70 HBI 0.9032
71 ZYV 0.9030
72 TRP 0.9027
73 CC5 0.9026
74 IM5 0.9025
75 KF5 0.9012
76 DNB 0.9007
77 NEO 0.9005
78 ARJ 0.8998
79 NOC 0.8998
80 8DA 0.8990
81 BIO 0.8989
82 BVD 0.8978
83 2L2 0.8975
84 5I5 0.8974
85 SGP 0.8968
86 2UD 0.8955
87 NIY 0.8954
88 ACE TRP 0.8950
89 Y3J 0.8943
90 9UL 0.8942
91 78U 0.8941
92 4GU 0.8939
93 NWD 0.8936
94 B5A 0.8935
95 885 0.8931
96 MPU 0.8930
97 ZSP 0.8918
98 ML1 0.8917
99 3IL 0.8911
100 2DL 0.8907
101 96Z 0.8902
102 NEU 0.8900
103 5JT 0.8891
104 PVQ 0.8889
105 22L 0.8886
106 0J4 0.8877
107 H2B 0.8873
108 88R 0.8864
109 BB4 0.8860
110 3Y7 0.8857
111 RE4 0.8857
112 CMU 0.8846
113 ETV 0.8845
114 PVK 0.8843
115 OUB 0.8843
116 92O 0.8839
117 CGW 0.8837
118 Z8B 0.8837
119 KWB 0.8830
120 A4G 0.8828
121 JAK 0.8825
122 C4E 0.8821
123 G6P 0.8820
124 EXG 0.8819
125 DTR 0.8816
126 ITW 0.8813
127 2K8 0.8809
128 NWQ 0.8809
129 38B 0.8804
130 C1Y 0.8803
131 7AP 0.8803
132 ZJB 0.8802
133 X0T 0.8800
134 EXL 0.8799
135 1KX 0.8794
136 ZIQ 0.8792
137 4Z9 0.8788
138 ALN 0.8775
139 EXR 0.8767
140 0GA 0.8767
141 DIH 0.8765
142 TDI 0.8755
143 JO5 0.8754
144 3D8 0.8753
145 QMS 0.8753
146 9E3 0.8747
147 APS 0.8745
148 CPW 0.8743
149 UL1 0.8739
150 4R1 0.8737
151 B52 0.8733
152 1Q4 0.8733
153 ASE 0.8730
154 BHS 0.8729
155 5P7 0.8726
156 56N 0.8725
157 ARP 0.8724
158 4AB 0.8719
159 M3Q 0.8714
160 FWD 0.8713
161 145 0.8712
162 94M 0.8708
163 M5H 0.8708
164 THU 0.8705
165 CCV 0.8700
166 2KU 0.8694
167 CWD 0.8689
168 BDJ 0.8686
169 39Z 0.8681
170 BG6 0.8678
171 BWD 0.8651
172 IOS 0.8650
173 0FR 0.8648
174 B61 0.8643
175 7ZC 0.8643
176 CG8 0.8643
177 ONZ 0.8641
178 JA3 0.8640
179 5WN 0.8637
180 SY4 0.8631
181 ZON 0.8629
182 IAC 0.8622
183 B4L 0.8612
184 CKI 0.8611
185 RVD 0.8611
186 9B3 0.8610
187 MYI 0.8609
188 IWD 0.8606
189 MQB 0.8583
190 M6D 0.8580
191 2SX 0.8578
192 I2E 0.8566
193 RGG 0.8548
194 7NU 0.8545
195 ET0 0.8542
196 IOP 0.8537
197 A1Y 0.8533
198 PW1 0.8531
199 VJJ 0.8523
200 C4F 0.8521
201 SX3 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Z34; Ligand: 2FD; 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: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1Z34; Ligand: 2FD; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4TXJ THM 15.3191
Pocket No.: 3; Query (leader) PDB : 1Z34; Ligand: 2FD; 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: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1Z34; Ligand: 2FD; 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: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1Z34; Ligand: 2FD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1Z34; Ligand: 2FD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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