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Receptor
PDB id Resolution Class Description Source Keywords
5KJX 1.9 Å EC: 2.-.-.- CO-CRYSTAL STRUCTURE OF PKA RI ALPHA CNB-B DOMAIN WITH CAMP HOMO SAPIENS CYCLIC NUCLEOTIDE CAMP-DEPENDENT PROTEIN KINASE NUCLEOTIDESELECTIVITY CYCLIC NUCLEOTIDE BINDING DOMAIN SIGNALING PR
Ref.: MUTATIONS OF PKA CYCLIC NUCLEOTIDE-BINDING DOMAINS NOVEL ASPECTS OF CYCLIC NUCLEOTIDE SELECTIVITY. BIOCHEM. J. V. 474 2389 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMP A:401;
Valid;
none;
submit data
329.206 C10 H12 N5 O6 P c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KJZ 1.35 Å EC: 2.-.-.- CO-CRYSTAL STRUCTURE OF PKA RI ALPHA CNB-B MUTANT (G316R/A33 CGMP HOMO SAPIENS CYCLIC NUCLEOTIDE CAMP-DEPENDENT PROTEIN KINASE NUCLEOTIDESELECTIVITY CYCLIC NUCLEOTIDE BINDING DOMAIN SIGNALING PR
Ref.: MUTATIONS OF PKA CYCLIC NUCLEOTIDE-BINDING DOMAINS NOVEL ASPECTS OF CYCLIC NUCLEOTIDE SELECTIVITY. BIOCHEM. J. V. 474 2389 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 5KJY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 5KJX - CMP C10 H12 N5 O6 P c1nc(c2c(n....
3 5KJZ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 5KJY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 5KJX - CMP C10 H12 N5 O6 P c1nc(c2c(n....
3 5KJZ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4OFG - PCG C10 H12 N5 O7 P c1nc2c(n1[....
2 5JAX - 6J7 C10 H11 Br N5 O7 P C1[C@@H]2[....
3 5J48 - 6FW C16 H15 Cl N5 O7 P S c1cc(ccc1S....
4 5KJY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
5 5KJX - CMP C10 H12 N5 O6 P c1nc(c2c(n....
6 5KJZ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
7 5T3N Kd = 9.1 nM 75G C10 H11 Cl N5 O5 P S c1nc2c(nc(....
8 5K8S Kd = 6 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
9 5BV6 Kd = 31 nM 35G C10 H12 N5 O7 P c1nc2c(n1[....
10 5JIX - 6J7 C10 H11 Br N5 O7 P C1[C@@H]2[....
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 : 5KJZ; Ligand: PCG; Similar sites found with APoc: 182
This union binding pocket(no: 1) in the query (biounit: 5kjz.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4Z7X 3CX None
2 2YMZ LAT None
3 3EKK GS2 None
4 2VN9 GVD None
5 3NV3 GAL NAG MAN None
6 2V7O DRN None
7 5JFS 6K0 None
8 1IS3 LAT None
9 3THR C2F None
10 2VZ6 FEF None
11 1SLT NDG GAL None
12 1ONI BEZ None
13 2WEI VGG 1.33333
14 6ACS CIT 1.33333
15 1Q8Y ADE 1.33333
16 2XK9 XK9 2
17 1RRC ADP 2
18 1WW5 SGA BGC 2
19 5F6U 5VK 2
20 5DQ8 FLF 2.5
21 6BYM HC3 2.66667
22 2D6M LBT 2.66667
23 4YJK URA 2.66667
24 6FOF LAT 2.66667
25 4C2V YJA 3.33333
26 2OFV 242 3.33333
27 5FQK 6NT 3.33333
28 4RW3 IPD 3.33333
29 4XBA GMP 3.33333
30 4XAR 40F 3.33333
31 5OLK DTP 3.33333
32 5DG2 GAL GLC 3.7037
33 4Y8D 49J 4
34 1RE8 BD2 4
35 3WMX THR 4
36 5EOB 5QQ 4
37 1IT7 GUN 4
38 5VCV 1N1 4
39 3VV1 GAL FUC 4
40 4TWP AXI 4
41 2YQS UD1 4
42 4DC2 ADE 4
43 6C0B MLI 4
44 3BZ3 YAM 4.66667
45 3WV6 GAL BGC 4.66667
46 2HK5 1BM 4.66667
47 5GLT BGC GAL NAG GAL 4.66667
48 3VRY B43 4.66667
49 1D8C GLV 4.66667
50 1LCF OXL 4.66667
51 1ULE GLA GAL NAG 4.66667
52 6BE0 COA 4.66667
53 3B8Y ADA ADA ADA ADA 4.66667
54 2EQA AMP 4.66667
55 1P7T PYR 4.66667
56 5C9P FUC 4.66667
57 5JGA 6KC 5.33333
58 5VC5 96M 5.33333
59 3B8I OXL 5.33333
60 5HES 032 5.33333
61 4D52 GIV 5.33333
62 5EO8 TFU 5.33333
63 2JLD AG1 5.33333
64 4D52 GXL 5.33333
65 5IH9 6BF 5.33333
66 5QIN J2V 5.33333
67 2PTZ PAH 5.33333
68 6F3G CJN 5.33333
69 5UC4 83S 5.33333
70 5Z9S BGC 5.33333
71 5UIU 8CG 5.33333
72 5CQG 55C 5.33333
73 5NKB 8ZT 6
74 3G5D 1N1 6
75 4G31 0WH 6
76 3NOJ PYR 6
77 4CSD MFU 6
78 4F4P 0SB 6
79 4NFN 2KC 6
80 5Z21 OXM 6
81 1JV1 UD1 6
82 6HH6 A3R 6
83 3JUC PCA 6
84 1EBG PAH 6
85 2AL2 PEP 6
86 2AL2 2PG 6
87 1WUU GLA 6
88 4FL3 ANP 6
89 3NW7 LGV 6.66667
90 5JKG 6LF 6.66667
91 3LXK MI1 6.66667
92 5FBN 5WF 6.66667
93 4CQE CQE 6.66667
94 3KO0 TFP 6.93069
95 2ZV2 609 7.33333
96 4M3P HCS 7.33333
97 5LX6 78P 7.33333
98 1A78 TDG 7.46269
99 4GJ3 0XP 8
100 1B09 PC 8
101 3LXN MI1 8
102 4I94 ANP 8
103 5HCY 60D 8.66667
104 3M3E GAL A2G NPO 8.66667
105 4XV1 904 8.66667
106 3SXS PP2 8.66667
107 2X2M X2M 8.66667
108 3DLG GWE 8.66667
109 3EEL 53T 8.66667
110 3IGO ANP 8.66667
111 3C0G 3AM 8.66667
112 1RYO OXL 9.33333
113 1Q19 SSC 9.33333
114 4X1B MLI 9.33333
115 4L2H AR6 AR6 9.33333
116 4USF 6UI 9.33333
117 2D0V PQQ 9.33333
118 5UR1 YY9 10
119 5MJA 7O3 10
120 3GGF GVD 10
121 1OFZ FUL 10
122 1V0O INR 10
123 5W4W 9WG 10
124 6F7X MFU 10
125 4UXL 5P8 10.559
126 2J5V PCA 10.6667
127 5NFB 8VT 10.6667
128 2AWN ADP 10.6667
129 3KRL KRL 10.6667
130 2NXW TPP 10.6667
131 5XVG 8FX 11.3333
132 5NEA 8V8 11.3333
133 4TVD BGC 11.3333
134 3WWC BUA 11.3333
135 4ZCW 4NG 12
136 4WNK 453 12
137 5Y80 IRE 12.1622
138 4K7O EKZ 12.5
139 5EYK 5U5 12.6667
140 6GQM F8H 12.6667
141 4X7Q 3YR 12.6667
142 5AOV GLV 13.3333
143 3E7O 35F 14
144 4LOO SB4 14
145 4JGT PYR 14.6667
146 6CZ3 FLJ 15.3333
147 3ZLR X0B 15.3333
148 5H2U 1N1 15.3333
149 3AB4 THR 15.3333
150 5T8O 76Z 16
151 3VHE 42Q 16.6667
152 2Y6O 1N1 20
153 3H9R TAK 20.6667
154 6GIN IR2 20.6667
155 3G08 FEE 20.6667
156 4AG8 AXI 21.3333
157 4ASE AV9 21.3333
158 4U0I 0LI 21.3333
159 2XHK AKG 21.3333
160 2XKO AKG 21.3333
161 1C1L GAL BGC 21.8978
162 3HZT J60 22
163 3LA3 2FT 23.3333
164 2PTM CMP 24
165 4NVP 7CH 25.3333
166 5N87 N66 26.6667
167 3HMO STU 26.6667
168 3CF6 SP1 28.6667
169 5KEW 6SB 29.1667
170 3KCC CMP 31.3333
171 4N9I PCG 31.3333
172 4LIK CIT 31.3333
173 4CYD CMP 33.3333
174 2ZZV LAC 34.6667
175 3OCP CMP 35.2518
176 3I54 CMP 38
177 3I59 N6R 38
178 3I59 N6S 38
179 4MUV PCG 38.0282
180 3PNA CMP 38.6667
181 5H5O PCG 38.7597
182 5C8W PCG 43.3566
183 4KU7 PCG 50
184 3SHR CMP 50
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