Receptor
PDB id Resolution Class Description Source Keywords
1K9S 2 Å EC: 2.4.2.1 PURINE NUCLEOSIDE PHOSPHORYLASE FROM E. COLI IN COMPLEX WITH FORMYCIN A DERIVATIVE AND PHOSPHATE ESCHERICHIA COLI GLYCOSYLTRANSFERASE PURINE NUCLEOSIDE PHOSPHORYLASE TRANSFERASE E. COLI
Ref.: OPEN AND CLOSED CONFORMATION OF THE E. COLI PURINE NUCLEOSIDE PHOSPHORYLASE ACTIVE CENTER AND IMPLICATIONS FOR THE CATALYTIC MECHANISM. J.MOL.BIOL. V. 315 351 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FM1 D:9907;
E:9909;
F:9911;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
281.268 C11 H15 N5 O4 CNc1c...
FM2 A:9901;
B:9903;
C:9905;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
282.276 C11 H16 N5 O4 C[n+]...
PO4 A:9902;
B:9904;
C:9906;
D:9908;
E:9910;
F:9912;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
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: FM1; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 FM1 1 1
2 FMC 0.597015 0.949153
3 FM2 0.549296 0.892308
4 FMP 0.451219 0.80597
Ligand no: 2; Ligand: FM2; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 FM2 1 1
2 FMC 0.573529 0.876923
3 FM1 0.549296 0.892308
4 FMP 0.433735 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: FM1; Similar ligands found: 162
No: Ligand Similarity coefficient
1 ADN 1.0000
2 TBN 0.9982
3 NOS 0.9961
4 FMB 0.9946
5 MTP 0.9928
6 IMH 0.9881
7 XYA 0.9819
8 MDR 0.9819
9 2FA 0.9805
10 GMP 0.9779
11 TAL 0.9768
12 6MD 0.9749
13 26A 0.9728
14 MTA 0.9685
15 RAB 0.9665
16 A 0.9616
17 DBM 0.9611
18 5AD 0.9597
19 6CR 0.9587
20 A4D 0.9578
21 2FD 0.9567
22 3BH 0.9503
23 9DI 0.9501
24 1DA 0.9485
25 3D1 0.9474
26 8OX 0.9455
27 AD3 0.9449
28 MTM 0.9441
29 5N5 0.9434
30 GNG 0.9433
31 DNB 0.9432
32 5ID 0.9426
33 PRH 0.9376
34 MTH 0.9369
35 5UD 0.9368
36 HPR 0.9367
37 CL9 0.9366
38 MTI 0.9349
39 EKH 0.9322
40 5CD 0.9303
41 FTU 0.9300
42 3AD 0.9277
43 5I5 0.9267
44 IMG 0.9257
45 MG7 0.9237
46 NWW 0.9222
47 5F1 0.9220
48 5NB 0.9217
49 THM 0.9210
50 URI 0.9204
51 CFE 0.9204
52 UA2 0.9193
53 38B 0.9186
54 5FD 0.9164
55 NEO 0.9147
56 PUR 0.9128
57 0DN 0.9111
58 MZR 0.9091
59 ZJB 0.9084
60 PIR 0.9076
61 MCY 0.9062
62 DCF 0.9057
63 B86 0.9056
64 RPP 0.9055
65 XTS 0.9053
66 CC5 0.9053
67 Y3J 0.9032
68 GA2 0.9021
69 ARJ 0.9010
70 2TU 0.9010
71 5BT 0.8990
72 HBI 0.8983
73 QQY 0.8978
74 13A 0.8960
75 DUR 0.8948
76 DCZ 0.8946
77 QQX 0.8933
78 H2B 0.8929
79 5MD 0.8927
80 4AB 0.8920
81 5P7 0.8915
82 NWQ 0.8910
83 H4B 0.8908
84 1KX 0.8902
85 KF5 0.8900
86 6J3 0.8895
87 3DT 0.8891
88 NOC 0.8879
89 ZSP 0.8868
90 NEU 0.8867
91 AFX 0.8856
92 0J4 0.8840
93 IM5 0.8835
94 CTE 0.8834
95 92O 0.8833
96 CDY 0.8830
97 P2L 0.8823
98 THU 0.8816
99 BGC BMA 0.8811
100 8DA 0.8808
101 RVD 0.8808
102 C1Y 0.8803
103 DIH 0.8802
104 KP2 0.8801
105 E1N 0.8801
106 3L1 0.8795
107 AOJ 0.8787
108 TRP 0.8787
109 TR7 0.8785
110 MEX 0.8779
111 51Y 0.8770
112 1ZC 0.8767
113 NQ7 0.8764
114 MPU 0.8758
115 78U 0.8755
116 W23 0.8753
117 BIO 0.8748
118 9UL 0.8744
119 Z8B 0.8735
120 WCU 0.8735
121 B5A 0.8734
122 JVQ 0.8731
123 JO5 0.8730
124 M0N 0.8727
125 BHS 0.8718
126 TCL 0.8692
127 BGC GLC 0.8686
128 X6P 0.8686
129 JMQ 0.8685
130 JOB 0.8684
131 DDU 0.8678
132 EF2 0.8674
133 DTE 0.8662
134 0GA 0.8661
135 4NR 0.8656
136 EXG 0.8654
137 TDI 0.8646
138 7ZO 0.8642
139 ZYV 0.8629
140 RE4 0.8624
141 B52 0.8622
142 X29 0.8621
143 AUT 0.8617
144 ANU 0.8617
145 BMA BMA 0.8613
146 CH8 0.8611
147 88R 0.8610
148 RBV 0.8609
149 0HY 0.8606
150 LVY 0.8602
151 TCC 0.8590
152 Q0K 0.8587
153 ZIQ 0.8585
154 LZJ 0.8585
155 J84 0.8569
156 S0G 0.8559
157 6EL 0.8557
158 Y70 0.8556
159 FWD 0.8551
160 X2M 0.8538
161 96Z 0.8522
162 A4B 0.8521
Ligand no: 2; Ligand: FM2; Similar ligands found: 192
No: Ligand Similarity coefficient
1 ADN 0.9816
2 TBN 0.9810
3 FMB 0.9794
4 NOS 0.9765
5 IMH 0.9643
6 XYA 0.9641
7 MDR 0.9618
8 GMP 0.9610
9 2FA 0.9610
10 5AD 0.9607
11 MTP 0.9575
12 A4D 0.9575
13 MTA 0.9559
14 PRH 0.9550
15 DBM 0.9544
16 1DA 0.9529
17 TAL 0.9523
18 A 0.9505
19 AD3 0.9496
20 5N5 0.9488
21 HPR 0.9482
22 5ID 0.9444
23 GNG 0.9442
24 3D1 0.9429
25 8OX 0.9428
26 CL9 0.9417
27 26A 0.9411
28 5UD 0.9408
29 RAB 0.9371
30 6MD 0.9371
31 2FD 0.9365
32 CFE 0.9364
33 FTU 0.9363
34 EKH 0.9354
35 9DI 0.9352
36 5CD 0.9349
37 6CR 0.9348
38 3BH 0.9344
39 3AD 0.9310
40 MTM 0.9294
41 5NB 0.9290
42 5I5 0.9266
43 DNB 0.9260
44 5FD 0.9248
45 PUR 0.9245
46 THM 0.9199
47 NWW 0.9196
48 IMG 0.9187
49 UA2 0.9168
50 URI 0.9158
51 DCF 0.9142
52 MTH 0.9139
53 5F1 0.9139
54 H7S 0.9122
55 RPP 0.9117
56 MTI 0.9110
57 38B 0.9098
58 7D7 0.9091
59 5BT 0.9087
60 MCY 0.9072
61 Y3J 0.9071
62 3L1 0.9070
63 NEO 0.9066
64 ARJ 0.9063
65 13A 0.9056
66 DUR 0.9054
67 0DN 0.9048
68 CC5 0.9010
69 B86 0.8987
70 NQ7 0.8986
71 BVD 0.8972
72 WCU 0.8946
73 CDY 0.8938
74 P2L 0.8902
75 XYP AHR 0.8899
76 AFX 0.8898
77 XYP XYP 0.8897
78 RBV 0.8886
79 M0N 0.8884
80 KF5 0.8876
81 XTS 0.8874
82 KP2 0.8873
83 5MD 0.8871
84 EXG 0.8869
85 2TU 0.8868
86 5P7 0.8868
87 WL3 0.8866
88 NOC 0.8863
89 X2M 0.8861
90 HBI 0.8859
91 3DT 0.8858
92 4RV 0.8847
93 EAJ 0.8842
94 RVD 0.8841
95 CUH 0.8835
96 GA2 0.8832
97 9UL 0.8828
98 2L1 0.8826
99 CTE 0.8825
100 TRP 0.8818
101 8DA 0.8814
102 PIR 0.8810
103 Q8G 0.8810
104 BGC GLC 0.8802
105 Z8B 0.8795
106 IM5 0.8792
107 DIH 0.8790
108 TCL 0.8789
109 14Z 0.8787
110 51Y 0.8784
111 B5A 0.8784
112 6J3 0.8780
113 NNR 0.8780
114 92O 0.8775
115 TR7 0.8774
116 0GA 0.8773
117 LVY 0.8772
118 CUT 0.8767
119 2L2 0.8766
120 H4B 0.8764
121 JVQ 0.8761
122 ZJB 0.8761
123 AOJ 0.8759
124 MEX 0.8750
125 1Q4 0.8746
126 AX8 0.8746
127 FT6 0.8743
128 3SU 0.8743
129 78U 0.8740
130 ZIQ 0.8739
131 JO5 0.8739
132 27M 0.8738
133 JOB 0.8735
134 4NR 0.8731
135 272 0.8730
136 MPU 0.8730
137 ZYV 0.8720
138 BGC BMA 0.8718
139 H2B 0.8716
140 EF2 0.8707
141 THU 0.8699
142 X29 0.8698
143 ITW 0.8697
144 NEU 0.8690
145 NWD 0.8683
146 ACE TRP 0.8681
147 Q11 0.8680
148 9CE 0.8679
149 TCC 0.8673
150 KW7 0.8669
151 MBY 0.8666
152 6EL 0.8662
153 IQW 0.8662
154 EV2 0.8662
155 FCW 0.8660
156 TI7 0.8659
157 4AB 0.8657
158 0J4 0.8654
159 BIE 0.8651
160 1SF 0.8651
161 AUV 0.8649
162 NWQ 0.8647
163 JMQ 0.8646
164 PFT 0.8639
165 Y70 0.8638
166 PV1 0.8633
167 LTN 0.8630
168 3WO 0.8623
169 3WN 0.8623
170 CC6 0.8622
171 BXZ 0.8618
172 4L2 0.8614
173 LL1 0.8607
174 II4 0.8605
175 5JT 0.8601
176 DTR 0.8596
177 96Z 0.8594
178 CUQ 0.8594
179 X6P 0.8591
180 WS6 0.8589
181 CJZ 0.8572
182 BDJ 0.8569
183 C1Y 0.8569
184 EXR 0.8563
185 FLF 0.8563
186 IMB 0.8546
187 XMM 0.8543
188 4WF 0.8534
189 4Z9 0.8534
190 TIZ 0.8532
191 WVV 0.8531
192 GLC IFM 0.8520
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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