Receptor
PDB id Resolution Class Description Source Keywords
1OUM 2.4 Å EC: 2.4.2.1 M64V PNP +TALO ESCHERICHIA COLI M64V PNP TALO TRANSFERASE
Ref.: DESIGNER GENE THERAPY USING AN ESCHERICHIA COLI PUR NUCLEOSIDE PHOSPHORYLASE/PRODRUG SYSTEM. CHEM.BIOL. V. 10 1173 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 B:248;
C:249;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
TAL A:245;
B:246;
C:247;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
280.28 C12 H16 N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1A69 2.1 Å EC: 2.4.2.1 PURINE NUCLEOSIDE PHOSPHORYLASE IN COMPLEX WITH FORMYCIN B A SULPHATE (PHOSPHATE) ESCHERICHIA COLI GLYCOSYLTRANSFERASE PURINE NUCLEOSIDE PHOSPHORYLASE TRANSF
Ref.: CRYSTAL STRUCTURE OF THE TERNARY COMPLEX OF E. COLI NUCLEOSIDE PHOSPHORYLASE WITH FORMYCIN B, A STRUCTU ANALOGUE OF THE SUBSTRATE INOSINE, AND PHOSPHATE (S AT 2.1 A RESOLUTION. J.MOL.BIOL. V. 280 153 1998
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1PR1 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
2 1OUM - TAL C12 H16 N4 O4 Cc1c2c(ncn....
3 1PR2 - MDR C11 H14 N4 O3 Cc1c2c(ncn....
4 1PR5 Ki = 120 uM TBN C11 H14 N4 O4 c1cn(c2c1c....
5 1PKE - 2FD C10 H12 F N5 O3 c1nc2c(nc(....
6 1PR6 - XYA C10 H13 N5 O4 c1nc(c2c(n....
7 1PR0 - NOS C10 H12 N4 O5 c1nc2c(n1[....
8 1PK9 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
9 1OV6 - DBM C12 H16 N4 O4 Cc1c2c(ncn....
10 1PR4 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
11 1PK7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
12 1OVG - MDR C11 H14 N4 O3 Cc1c2c(ncn....
13 1OU4 - 6MP C6 H6 N4 Cc1c2c(nc[....
14 1OTY - 6MP C6 H6 N4 Cc1c2c(nc[....
15 3UT6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
16 1PW7 - RAB C10 H13 N5 O4 c1nc(c2c(n....
17 1K9S - FM2 C11 H16 N5 O4 C[n+]1cnc2....
18 1A69 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
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: TAL; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 TAL 1 1
2 DBM 1 1
3 Y3J 0.470588 0.847458
4 MDR 0.430556 0.78125
Similar Ligands (3D)
Ligand no: 1; Ligand: TAL; Similar ligands found: 156
No: Ligand Similarity coefficient
1 NOS 0.9839
2 ADN 0.9826
3 FMB 0.9802
4 FMC 0.9793
5 TBN 0.9793
6 FM1 0.9768
7 IMH 0.9765
8 XYA 0.9688
9 MTA 0.9667
10 5AD 0.9637
11 MTM 0.9629
12 2FA 0.9616
13 MTP 0.9594
14 5ID 0.9593
15 MTH 0.9579
16 GMP 0.9578
17 PRH 0.9577
18 6CR 0.9561
19 MTI 0.9554
20 RAB 0.9549
21 1DA 0.9536
22 6MD 0.9524
23 FM2 0.9523
24 HPR 0.9512
25 9DI 0.9511
26 5CD 0.9498
27 2FD 0.9493
28 8OX 0.9485
29 3D1 0.9484
30 A 0.9484
31 5N5 0.9481
32 3AD 0.9463
33 NWW 0.9447
34 FTU 0.9428
35 AD3 0.9428
36 5UD 0.9426
37 CL9 0.9425
38 GNG 0.9419
39 5NB 0.9415
40 PUR 0.9415
41 A4D 0.9411
42 EKH 0.9403
43 CFE 0.9380
44 DNB 0.9378
45 4UO 0.9360
46 5FD 0.9350
47 MG7 0.9345
48 URI 0.9338
49 THM 0.9336
50 3BH 0.9314
51 RPP 0.9293
52 CTN 0.9291
53 26A 0.9266
54 ZAS 0.9230
55 IMG 0.9220
56 5F1 0.9214
57 UA2 0.9209
58 N8M 0.9209
59 Z8B 0.9201
60 DCF 0.9201
61 RFZ 0.9184
62 MCF 0.9171
63 DUR 0.9159
64 ARJ 0.9152
65 MZR 0.9132
66 M2T 0.9131
67 5MD 0.9092
68 NWQ 0.9090
69 PIR 0.9088
70 I5A 0.9080
71 NOC 0.9080
72 2TU 0.9064
73 B86 0.9056
74 LXS 0.9035
75 3DT 0.9030
76 13A 0.9025
77 AMP 0.8998
78 AFX 0.8997
79 5I5 0.8968
80 ACK 0.8968
81 3L1 0.8965
82 RBV 0.8941
83 ACE TRP 0.8939
84 RVB 0.8934
85 0DN 0.8932
86 QQY 0.8931
87 TIA 0.8930
88 38B 0.8926
89 CC5 0.8924
90 GA2 0.8921
91 QQX 0.8915
92 ZYV 0.8906
93 AX8 0.8891
94 RVD 0.8884
95 EP4 0.8874
96 IM4 0.8873
97 TIZ 0.8866
98 I0D 0.8850
99 C1Y 0.8849
100 CTE 0.8829
101 TDI 0.8826
102 SGP 0.8816
103 M0N 0.8790
104 LLT 0.8786
105 THU 0.8785
106 TRP 0.8772
107 XTS 0.8771
108 NNR 0.8770
109 IMP 0.8768
110 885 0.8763
111 5P7 0.8760
112 6J3 0.8759
113 8DA 0.8754
114 BGC BMA 0.8750
115 B21 0.8736
116 NEO 0.8730
117 9UL 0.8713
118 DIH 0.8693
119 0GA 0.8690
120 X2M 0.8689
121 B5A 0.8689
122 4F0 0.8688
123 ZIQ 0.8686
124 3DH 0.8681
125 8BR 0.8669
126 DTR 0.8659
127 8CS 0.8659
128 TR7 0.8644
129 N1Y 0.8642
130 MPU 0.8632
131 0QV 0.8632
132 IM5 0.8630
133 BGC GLC 0.8626
134 DTE 0.8622
135 ANU 0.8602
136 A8Q 0.8580
137 NQ7 0.8572
138 JMS 0.8572
139 BDJ 0.8571
140 A7M 0.8570
141 TMP 0.8570
142 B00 0.8570
143 9FN 0.8570
144 JMQ 0.8566
145 EXR 0.8564
146 BNY 0.8562
147 DK4 0.8560
148 NIY 0.8554
149 AOJ 0.8551
150 5E4 0.8548
151 GPK 0.8539
152 AUV 0.8539
153 M77 0.8525
154 CJZ 0.8522
155 17C 0.8520
156 BMA BMA 0.8505
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1A69; Ligand: FMB; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1a69.bio1) has 109 residues
No: Leader PDB Ligand Sequence Similarity
1 3KVY R2B 34.874
Pocket No.: 2; Query (leader) PDB : 1A69; Ligand: FMB; 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: 1a69.bio1) has 109 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1A69; Ligand: FMB; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 1a69.bio1) has 108 residues
No: Leader PDB Ligand Sequence Similarity
1 3KVY R2B 34.874
Pocket No.: 4; Query (leader) PDB : 1A69; Ligand: FMB; 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: 1a69.bio1) has 108 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1A69; Ligand: FMB; 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: 1a69.bio1) has 107 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1A69; Ligand: FMB; 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: 1a69.bio1) has 107 residues
No: Leader PDB Ligand Sequence Similarity
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