Receptor
PDB id Resolution Class Description Source Keywords
1ov6 2.4 Å EC: 2.4.2.1 M64V PNP + ALLO ESCHERICHIA COLI M64V MUTANT PNP ALLO 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
DBM A:245;
B:246;
C:247;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
280.28 C12 H16 N4 O4 Cc1c2...
PO4 A:248;
B:249;
C:250;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
94.971 O4 P [O-]P...
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: DBM; 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: DBM; Similar ligands found: 183
No: Ligand Similarity coefficient
1 NWW 0.9928
2 ADN 0.9816
3 1DA 0.9785
4 NWQ 0.9760
5 9DI 0.9737
6 5FD 0.9684
7 FMB 0.9679
8 5N5 0.9671
9 MTA 0.9669
10 PRH 0.9661
11 TBN 0.9648
12 5CD 0.9647
13 A4D 0.9646
14 HPR 0.9638
15 NOS 0.9631
16 FM1 0.9611
17 MTP 0.9598
18 2FA 0.9582
19 FMC 0.9575
20 SNI 0.9570
21 5ID 0.9570
22 AD3 0.9565
23 8OX 0.9557
24 A 0.9557
25 PUR 0.9555
26 GMP 0.9550
27 FM2 0.9544
28 5AD 0.9541
29 3AD 0.9537
30 MTH 0.9534
31 ARJ 0.9515
32 NOC 0.9515
33 RPP 0.9512
34 3BH 0.9504
35 XYA 0.9500
36 FTU 0.9489
37 IMH 0.9489
38 MTI 0.9470
39 MTM 0.9469
40 EKH 0.9469
41 6MD 0.9446
42 CFE 0.9443
43 F01 0.9442
44 3D1 0.9441
45 GNG 0.9437
46 26A 0.9425
47 5NB 0.9416
48 5F1 0.9408
49 6CR 0.9404
50 CL9 0.9380
51 UA2 0.9367
52 4UO 0.9357
53 ZAS 0.9357
54 MG7 0.9349
55 2FD 0.9318
56 CTN 0.9298
57 URI 0.9297
58 5UD 0.9290
59 NEC 0.9289
60 AFX 0.9283
61 EP4 0.9278
62 RAB 0.9256
63 RFZ 0.9242
64 MCY 0.9231
65 DCF 0.9227
66 CTD 0.9223
67 THM 0.9211
68 SCT 0.9197
69 13A 0.9184
70 IMG 0.9182
71 RBV 0.9179
72 N8M 0.9157
73 MZR 0.9155
74 7D7 0.9150
75 DUR 0.9150
76 HO4 0.9149
77 TO1 0.9140
78 DCZ 0.9139
79 8HG 0.9135
80 3L1 0.9135
81 MCF 0.9129
82 7CI 0.9124
83 ID2 0.9111
84 CMP 0.9110
85 CDY 0.9107
86 2TU 0.9093
87 I5A 0.9091
88 XYP AHR 0.9090
89 UUA 0.9084
90 5MD 0.9075
91 5BT 0.9074
92 H7S 0.9066
93 B86 0.9066
94 TIZ 0.9063
95 AMP 0.9053
96 URD 0.9040
97 3DT 0.9040
98 3DH 0.9010
99 0DN 0.9000
100 N5O 0.8999
101 AOC 0.8999
102 Z8B 0.8995
103 5I5 0.8981
104 NNR 0.8979
105 QQY 0.8964
106 HBI 0.8962
107 CC5 0.8927
108 A3N 0.8920
109 EXX 0.8918
110 DNB 0.8916
111 GEO 0.8913
112 ACK 0.8911
113 AX8 0.8904
114 5AE 0.8893
115 TIA 0.8890
116 THU 0.8884
117 GA2 0.8873
118 DIH 0.8871
119 5P7 0.8868
120 SGV 0.8865
121 ZEB 0.8864
122 KL2 0.8858
123 XYP XDN 0.8858
124 XDN XYP 0.8838
125 VCE 0.8827
126 3AM 0.8827
127 TYU 0.8825
128 EAT 0.8817
129 SGP 0.8816
130 NEO 0.8809
131 IM5 0.8800
132 ACE TRP 0.8798
133 XYP XYS 0.8796
134 DHZ 0.8791
135 BRD 0.8782
136 IMP 0.8781
137 X2M 0.8768
138 FMP 0.8767
139 DDU 0.8756
140 LLT 0.8750
141 DBS 0.8745
142 GLC IFM 0.8745
143 E1N 0.8726
144 BVD 0.8726
145 51P 0.8720
146 5GP 0.8718
147 QNI 0.8701
148 6J3 0.8699
149 8DA 0.8685
150 CTE 0.8678
151 XMP 0.8677
152 FT1 0.8669
153 MPU 0.8668
154 BGC GLC 0.8649
155 C8Z 0.8648
156 6SY 0.8645
157 2L2 0.8645
158 N1Y 0.8643
159 8OP 0.8642
160 6U5 0.8641
161 IWH 0.8640
162 PE2 0.8639
163 XIF XYP 0.8634
164 NXB 0.8634
165 CC7 0.8631
166 9FN 0.8623
167 6MZ 0.8622
168 DTE 0.8620
169 GLC 7LQ 0.8616
170 ZIQ 0.8613
171 A3G 0.8610
172 38B 0.8607
173 DX6 0.8604
174 ZEA 0.8600
175 XYP XIF 0.8598
176 AC2 0.8597
177 JMQ 0.8596
178 G 0.8588
179 GDQ GLC 0.8584
180 C9B 0.8570
181 MMA XYP 0.8563
182 HUX 0.8524
183 A7M 0.8518
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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