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Receptor
PDB id Resolution Class Description Source Keywords
3PNA 1.5 Å EC: 2.7.1.37 CRYSTAL STRUCTURE OF CAMP BOUND (91-244)RIA SUBUNIT OF CAMP- PROTEIN KINASE BOS TAURUS BETA-BARREL CAMP-BINDING CATALYTIC SUBUNIT TRANSFERASE
Ref.: CYCLIC AMP ANALOG BLOCKS KINASE ACTIVATION BY STABI INACTIVE CONFORMATION: CONFORMATIONAL SELECTION HIG NEW CONCEPT IN ALLOSTERIC INHIBITOR DESIGN. MOL CELL PROTEOMICS V. 10 M110. 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMP A:250;
B:250;
Valid;
Valid;
none;
none;
submit data
329.206 C10 H12 N5 O6 P c1nc(...
GOL B:251;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PNA 1.5 Å EC: 2.7.1.37 CRYSTAL STRUCTURE OF CAMP BOUND (91-244)RIA SUBUNIT OF CAMP- PROTEIN KINASE BOS TAURUS BETA-BARREL CAMP-BINDING CATALYTIC SUBUNIT TRANSFERASE
Ref.: CYCLIC AMP ANALOG BLOCKS KINASE ACTIVATION BY STABI INACTIVE CONFORMATION: CONFORMATIONAL SELECTION HIG NEW CONCEPT IN ALLOSTERIC INHIBITOR DESIGN. MOL CELL PROTEOMICS V. 10 M110. 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3PNA - CMP C10 H12 N5 O6 P c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3PNA - CMP C10 H12 N5 O6 P c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3PNA - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 1NE6 - SP1 C10 H12 N5 O5 P S c1nc(c2c(n....
3 1NE4 - RP1 C10 H12 N5 O5 P S c1nc(c2c(n....
4 5KBF Kd = 1.2 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CMP; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 2BA 1 0.984848
2 CMP 1 1
3 RP1 0.757143 0.928571
4 SP1 0.757143 0.928571
5 1YD 0.727273 0.902778
6 4BW 0.727273 0.902778
7 1SY 0.653061 0.902778
8 1OR 0.635294 0.807692
9 4UR 0.626263 0.902778
10 7CH 0.580247 0.984615
11 6SX 0.573171 0.953846
12 6SZ 0.559524 0.984848
13 N6R 0.535354 0.914286
14 N6S 0.535354 0.914286
15 PCG 0.534091 0.888889
16 35G 0.534091 0.888889
17 C2E 0.534091 0.902778
18 1YC 0.53 0.875
19 Y3J 0.506667 0.753623
20 XYA 0.5 0.826087
21 5CD 0.5 0.811594
22 ACK 0.5 0.897059
23 RAB 0.5 0.826087
24 ADN 0.5 0.826087
25 6SW 0.494382 0.9
26 5AD 0.493151 0.776119
27 5N5 0.486842 0.8
28 75G 0.483146 0.890411
29 A4D 0.480519 0.8
30 M2T 0.475 0.736842
31 MTA 0.469136 0.777778
32 CC5 0.466667 0.850746
33 EP4 0.4625 0.756757
34 DTA 0.45679 0.816901
35 QQX 0.452381 0.835616
36 LMS 0.447059 0.7875
37 AMP 0.447059 0.927536
38 QQY 0.447059 0.847222
39 A 0.447059 0.927536
40 3DH 0.440476 0.777778
41 3AM 0.435294 0.913043
42 A2D 0.431818 0.928571
43 J7C 0.431818 0.75
44 ABM 0.431818 0.901408
45 ZAS 0.430233 0.77027
46 7D7 0.428571 0.771429
47 S4M 0.426966 0.666667
48 SRA 0.425287 0.876712
49 6RE 0.425287 0.74026
50 3AD 0.425 0.838235
51 2AM 0.423529 0.9
52 BA3 0.422222 0.928571
53 A12 0.422222 0.864865
54 AP2 0.422222 0.864865
55 MAO 0.422222 0.740741
56 DSH 0.420455 0.727273
57 NEC 0.420455 0.726027
58 AOC 0.420455 0.802817
59 A3G 0.420455 0.780822
60 SFG 0.419355 0.753425
61 6JR 0.419048 0.927536
62 ADP 0.417582 0.901408
63 AP5 0.417582 0.928571
64 5AS 0.417582 0.741176
65 B4P 0.417582 0.928571
66 A3N 0.41573 0.767123
67 APC 0.414894 0.864865
68 AN2 0.413043 0.888889
69 SON 0.413043 0.864865
70 AT4 0.413043 0.864865
71 EEM 0.412371 0.691358
72 GJV 0.411111 0.730769
73 GGZ 0.41 0.78481
74 OVE 0.409091 0.863014
75 M33 0.408602 0.888889
76 ADX 0.408602 0.810127
77 AU1 0.408602 0.876712
78 CA0 0.408602 0.876712
79 A3P 0.406593 0.927536
80 5X8 0.404255 0.767123
81 ATP 0.404255 0.901408
82 ACP 0.404255 0.876712
83 HEJ 0.404255 0.901408
84 50T 0.404255 0.888889
85 ADP VO4 0.40404 0.888889
86 VO4 ADP 0.40404 0.888889
87 SAM 0.402062 0.691358
88 0UM 0.401961 0.7
89 AR6 0.4 0.901408
90 AQP 0.4 0.901408
91 5FA 0.4 0.901408
92 APR 0.4 0.901408
93 PRX 0.4 0.876712
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PNA; Ligand: CMP; Similar sites found with APoc: 250
This union binding pocket(no: 1) in the query (biounit: 3pna.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2WLG SOP None
2 1BZY IMU None
3 5ML3 DL3 None
4 2D6M LBT None
5 4WN5 MVC None
6 3NWQ 2NC None
7 2YJ0 420 None
8 4MZQ 1VU None
9 4RYV ZEA None
10 3KA2 2NC 1.2987
11 4N9I PCG 1.94805
12 3E7O 35F 1.94805
13 3CRZ NAP 1.94805
14 1RE8 BD2 1.94805
15 1WVC CTP 1.94805
16 5HA0 LTD 1.94805
17 3MTX PGT 1.98676
18 5DEY 59T 2.5974
19 1PN0 IPH 2.5974
20 1WW5 SGA BGC 2.5974
21 1NJR XYL 2.5974
22 5CFT 51G 2.5974
23 4YLZ LAT NAG GAL 2.61438
24 4YZC STU 3.24675
25 4P5Z Q7M 3.24675
26 3M3E GAL A2G NPO 3.24675
27 2BPM 529 3.24675
28 4Z87 GDP 3.24675
29 3WV6 GAL BGC 3.24675
30 3CB2 GDP 3.24675
31 1PZG A3D 3.24675
32 5DQ8 FLF 3.33333
33 3NV3 GAL NAG MAN 3.62319
34 1RQ2 CIT 3.66492
35 4NFN 2KC 3.8961
36 5H4J FKM 3.8961
37 4P25 FUC GAL NAG FUC 3.8961
38 3DAK ANP 3.8961
39 4CRL C1I 3.8961
40 1RJW ETF 3.8961
41 3RFV 15L 3.8961
42 2GJ5 VD3 3.8961
43 1U1I NAD 3.8961
44 4BTK DTQ 3.8961
45 1I00 UMP 3.8961
46 1I00 D16 3.8961
47 4M69 ANP 3.8961
48 5TBM 79A 4.34783
49 4M0R 644 4.48549
50 5JKG 6LF 4.54545
51 4G31 0WH 4.54545
52 5UR1 YY9 4.54545
53 2PVN P63 4.54545
54 2J5V PCA 4.54545
55 1ZB6 DIN 4.54545
56 4PLG OXM 4.54545
57 4PLG NAI 4.54545
58 1T26 GBD 4.54545
59 1T26 NAI 4.54545
60 6APV 3L4 4.54545
61 3ABA FLI 4.54545
62 3WXM GTP 4.54545
63 1IT7 GUN 4.54545
64 3MWS 017 5.05051
65 2X2M X2M 5.19481
66 3RWP ABQ 5.19481
67 6CZ3 FLJ 5.19481
68 5H2U 1N1 5.19481
69 4C2V YJA 5.19481
70 6GIN IR2 5.19481
71 4YGF AZM 5.19481
72 6DZN AE3 5.19481
73 3OZ2 OZ2 5.19481
74 1RYO OXL 5.19481
75 3V8S 0HD 5.19481
76 4PLT NAI 5.19481
77 4PLT OXM 5.19481
78 4R5Z PMP 5.19481
79 4UXL 5P8 5.2795
80 5KEW 6SB 5.55556
81 5K21 6QF 5.67376
82 4Y8D 49J 5.84416
83 5QIN J2V 5.84416
84 4WW8 VD9 5.84416
85 2JLD AG1 5.84416
86 5TO8 7FM 5.84416
87 3PP0 03Q 5.84416
88 2X34 UQ8 5.84416
89 2EQA AMP 5.84416
90 3W0O HY0 5.84416
91 3W0O ADP 5.84416
92 3ZRM ZRM 5.84416
93 6GWR FEW 5.84416
94 4CS9 AMP 5.84416
95 3F7Z 34O 5.84416
96 5E2N V14 6.49351
97 3RG9 WRA 6.49351
98 3RG9 NDP 6.49351
99 3TTC ADP 6.49351
100 3EYA TDP 6.49351
101 4UTG ANP 6.49351
102 5FKP 6UL 6.49351
103 1WD4 AHR 6.49351
104 4X1B MLI 6.49351
105 4GAH 0ET 6.49351
106 3HZT J60 6.49351
107 1T90 NAD 6.49351
108 2CYE COA 6.76692
109 5HES 032 7.14286
110 1ZQ5 E04 7.14286
111 1ZQ5 NAP 7.14286
112 4D52 GXL 7.14286
113 2Y8L ADP 7.14286
114 2V92 ATP 7.14286
115 2V92 AMP 7.14286
116 3V66 D3A 7.14286
117 4O1P ANP 7.14286
118 3VBK COA 7.14286
119 3VBK 0FX 7.14286
120 4M3P HCS 7.14286
121 4D52 GIV 7.14286
122 5E5U MLT 7.14286
123 4D4U FUC GAL 7.14286
124 1VPM COA 7.14286
125 1Q8Y ADE 7.14286
126 1Q19 SSC 7.14286
127 1KRR ACO 7.14286
128 6BXI ANP 7.14286
129 4LNU GDP 7.5388
130 5ITZ GDP 7.5388
131 5EIB GTP 7.5388
132 5FBN 5WF 7.79221
133 4CQE CQE 7.79221
134 1OFZ FUL 7.79221
135 1RRC ADP 7.79221
136 3CY2 MB9 7.79221
137 6ES0 BW8 7.79221
138 3SXS PP2 8.44156
139 3THR C2F 8.44156
140 1KQF MGD 8.44156
141 1G8K MGD 8.44156
142 4USF 6UI 8.44156
143 3VPD ANP 8.44156
144 2V7O DRN 8.44156
145 4Y7U 2KH 8.44156
146 5ECP ATP 8.44156
147 3FPZ AHZ 8.44156
148 5ECP JAA 8.44156
149 5ECP MET 8.44156
150 4ZU4 4TG 8.78378
151 3G5D 1N1 9.09091
152 3VRY B43 9.09091
153 2HK5 1BM 9.09091
154 2OFV 242 9.09091
155 3FW3 ETS 9.09091
156 4X7Q 3YR 9.09091
157 5GLT BGC GAL NAG GAL 9.09091
158 3NTY NAP 9.09091
159 3NTY 5P3 9.09091
160 3HXU A5A 9.09091
161 2VN9 GVD 9.09091
162 4Z7X 3CX 9.74026
163 5EO8 TFU 9.74026
164 5MJA 7O3 9.74026
165 2X32 OTP 9.74026
166 4EUU BX7 9.74026
167 5B48 TDN 9.74026
168 5JFS 6K0 10.3896
169 5N87 N66 10.3896
170 2BL9 NDP 10.3896
171 4OAV ACP 10.3896
172 1LSH PLD 10.3896
173 5EH0 5NW 10.3896
174 2BL9 CP6 10.3896
175 2HJR APR 10.3896
176 1R27 MGD 10.3896
177 2F1K NAP 10.3896
178 4AG8 AXI 11.039
179 4ASE AV9 11.039
180 3VHE 42Q 11.039
181 1YZX GSF 11.039
182 2CWH NDP 11.039
183 5U98 1KX 11.1111
184 1IDA 0PO 11.1111
185 1SIV PSI 11.1111
186 3L9R L9R 11.2245
187 1FMB HYB 11.5385
188 1DMR PGD 11.6883
189 5KOX RFP 11.6883
190 3FGC FMN 11.6883
191 6FNU FAD 11.6883
192 3NOJ PYR 11.6883
193 1OPK P16 12.3377
194 6A1G 9OL 12.3377
195 3CKJ CIT 12.3377
196 5UC4 83S 12.3377
197 4HXY NDP 12.3377
198 2D4V NAD 12.3377
199 1GR0 NAD 12.3377
200 4CSV STI 12.987
201 3FPF TNA 13.6364
202 3FPF MTA 13.6364
203 1KGQ SCO 13.6364
204 1KGQ NPI 13.6364
205 6FCX FAD 13.6364
206 5WS9 AMP 13.6364
207 5VC5 96M 14.2857
208 2IGA XX2 14.2857
209 2IGA XX3 14.2857
210 4YEE 4CQ 14.4444
211 3RUG DB6 14.9351
212 3QUZ QUV 15.5844
213 5XLY C2E 15.5844
214 5Y4R C2E 15.5844
215 5K2M ADP 16.2338
216 3EEL 53T 16.2338
217 5DK4 ATP 16.8831
218 5LXT ACP 18.1818
219 4MOB COA 18.1818
220 5W4W 9WG 18.8312
221 4KBA 1QM 18.8312
222 3APT FAD 18.8312
223 1H0H 2MD 20.1299
224 1OUK 084 20.7792
225 4LOO SB4 20.7792
226 3DLG GWE 20.7792
227 4ZW3 4S9 20.7792
228 1T9D P22 23.3766
229 3LA3 2FT 25.974
230 2XKO AKG 26.6234
231 2XHK AKG 26.6234
232 4AVB CMP 27.2727
233 2WEI VGG 27.9221
234 2PTM CMP 29.2208
235 4CYD CMP 29.2208
236 3I59 N6S 31.1688
237 3I59 N6R 31.1688
238 3I54 CMP 31.1688
239 5H5O PCG 32.5581
240 3KCC CMP 33.1169
241 4KU7 PCG 34.6405
242 4NVP 7CH 35.0649
243 4MUV PCG 35.2113
244 3CF6 SP1 36.3636
245 5BV6 35G 38.1579
246 5KJZ PCG 38.6667
247 5JAX 6J7 39.2593
248 5K8S CMP 39.8649
249 3SHR CMP 44.1558
250 4OFG PCG 45.1389
Pocket No.: 2; Query (leader) PDB : 3PNA; Ligand: CMP; Similar sites found with APoc: 54
This union binding pocket(no: 2) in the query (biounit: 3pna.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2P3B 3TL None
2 3FSM 2NC 1.2987
3 3VV1 GAL FUC 1.94805
4 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 1.94805
5 5TG5 JW8 1.94805
6 1PN0 FAD 2.5974
7 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 2.5974
8 5CFT APC 2.5974
9 6FA4 D1W 2.5974
10 2XK9 XK9 3.24675
11 2V3V MGD 3.24675
12 3CTL S6P 3.24675
13 1LN1 DLP 3.24675
14 3OZG SSI 3.24675
15 1IS3 LAT 3.7037
16 4QMN DB8 3.8961
17 3MQG ACO 3.8961
18 2YQS UD1 3.8961
19 4Y0X ADP 4.26667
20 5HCY 60D 4.54545
21 2RBK VN4 4.54545
22 5KBZ 3B2 4.54545
23 5Y80 IRE 4.72973
24 2YAK OSV 5.19481
25 4GUT FAD 5.19481
26 5F2T PLM 5.19481
27 3WCZ NAP 5.19481
28 3VPC ADP 5.19481
29 4Z1D PEP 5.19481
30 1FRB ZST 5.84416
31 2FXV 5GP 5.84416
32 4QTB 38Z 6.49351
33 5AHW CMP 6.80272
34 1PK8 ATP 7.14286
35 4OB6 S2T 7.14286
36 4WOE 3S5 7.79221
37 2ZZV LAC 7.79221
38 4MZU COA 8.44156
39 3A76 SPD 8.44156
40 2H8H H8H 9.09091
41 5T2Y 753 9.09091
42 1P9P SAH 9.74026
43 1ELI PYC 10.3896
44 5T8O 76Z 11.039
45 2CWH PYC 11.039
46 5WL1 CUY 11.1111
47 5WL1 D3D 11.1111
48 4F7E 0SH 11.2245
49 1A78 TDG 11.9403
50 4JGT PYR 12.3377
51 2PZI AXX 17.5325
52 1QXA GLY GLY GLY 17.5325
53 4FG8 ATP 18.1818
54 3G5N PB2 22.7273
Pocket No.: 3; Query (leader) PDB : 3PNA; Ligand: CMP; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 3pna.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3AB1 FAD 3.24675
2 5ODQ 9SB 6.42857
3 3EAU PDN 9.74026
4 3EAU NDP 9.74026
5 1EXB NDP 9.74026
6 1V0O INR 18.1818
Pocket No.: 4; Query (leader) PDB : 3PNA; Ligand: CMP; 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: 3pna.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3PNA; Ligand: CMP; Similar sites found with APoc: 7
This union binding pocket(no: 5) in the query (biounit: 3pna.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3BJK CIT 3.26797
2 6GAR FAD 3.8961
3 3KH5 ADP 5.84416
4 3KH5 AMP 5.84416
5 1BYG STU 9.09091
6 1UU1 PMP HSA 11.039
7 4DC2 ADE 11.039
Pocket No.: 6; Query (leader) PDB : 3PNA; Ligand: CMP; 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: 3pna.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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