Receptor
PDB id Resolution Class Description Source Keywords
3OCP 2.49 Å EC: 2.7.11.12 CRYSTAL STRUCTURE OF CAMP BOUND CGMP-DEPENDENT PROTEIN KINAS HOMO SAPIENS SERINE/THREONINE KINASE TF2I AND IRAG TRANSFERASE
Ref.: CO-CRYSTAL STRUCTURES OF PKG IBETA (92-227) WITH CG CAMP REVEAL THE MOLECULAR DETAILS OF CYCLIC-NUCLEOT BINDING PLOS ONE V. 6 E1841 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;
Kd = 27 nM
329.206 C10 H12 N5 O6 P c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OCP 2.49 Å EC: 2.7.11.12 CRYSTAL STRUCTURE OF CAMP BOUND CGMP-DEPENDENT PROTEIN KINAS HOMO SAPIENS SERINE/THREONINE KINASE TF2I AND IRAG TRANSFERASE
Ref.: CO-CRYSTAL STRUCTURES OF PKG IBETA (92-227) WITH CG CAMP REVEAL THE MOLECULAR DETAILS OF CYCLIC-NUCLEOT BINDING PLOS ONE V. 6 E1841 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3OCP Kd = 27 nM 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 6 families.
1 3OCP Kd = 27 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3OCP Kd = 27 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 5C6C Kd = 418 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
3 5C8W Kd = 43.8 nM PCG C10 H12 N5 O7 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CMP; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 CMP 1 1
2 2BA 1 0.984848
3 SP1 0.757143 0.928571
4 RP1 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 N6S 0.535354 0.914286
14 N6R 0.535354 0.914286
15 C2E 0.534091 0.902778
16 35G 0.534091 0.888889
17 PCG 0.534091 0.888889
18 1YC 0.53 0.875
19 Y3J 0.506667 0.753623
20 5CD 0.5 0.811594
21 XYA 0.5 0.826087
22 ACK 0.5 0.897059
23 ADN 0.5 0.826087
24 RAB 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 AMP 0.447059 0.927536
37 A 0.447059 0.927536
38 QQY 0.447059 0.847222
39 3DH 0.440476 0.777778
40 AMP MG 0.436782 0.875
41 3AM 0.435294 0.913043
42 ABM 0.431818 0.901408
43 J7C 0.431818 0.75
44 A2D 0.431818 0.928571
45 ZAS 0.430233 0.77027
46 7D7 0.428571 0.771429
47 S4M 0.426966 0.666667
48 6RE 0.425287 0.74026
49 SRA 0.425287 0.876712
50 3AD 0.425 0.838235
51 2AM 0.423529 0.9
52 AP2 0.422222 0.864865
53 A12 0.422222 0.864865
54 BA3 0.422222 0.928571
55 MAO 0.422222 0.740741
56 NEC 0.420455 0.726027
57 A3G 0.420455 0.780822
58 DSH 0.420455 0.727273
59 AOC 0.420455 0.802817
60 BEF ADP 0.419355 0.84
61 SFG 0.419355 0.753425
62 ADP BEF 0.419355 0.84
63 6JR 0.419048 0.927536
64 B4P 0.417582 0.928571
65 5AS 0.417582 0.741176
66 AP5 0.417582 0.928571
67 ADP 0.417582 0.901408
68 A3N 0.41573 0.767123
69 APC 0.414894 0.864865
70 SON 0.413043 0.864865
71 AN2 0.413043 0.888889
72 EEM 0.412371 0.691358
73 GJV 0.411111 0.730769
74 GGZ 0.41 0.78481
75 OVE 0.409091 0.863014
76 ADP MG 0.408602 0.863014
77 AU1 0.408602 0.876712
78 M33 0.408602 0.888889
79 CA0 0.408602 0.876712
80 ADX 0.408602 0.810127
81 A3P 0.406593 0.927536
82 5X8 0.404255 0.767123
83 50T 0.404255 0.888889
84 ATP 0.404255 0.901408
85 ACP 0.404255 0.876712
86 VO4 ADP 0.40404 0.888889
87 ADP VO4 0.40404 0.888889
88 SAM 0.402062 0.691358
89 0UM 0.401961 0.7
90 AQP 0.4 0.901408
91 APR 0.4 0.901408
92 PRX 0.4 0.876712
93 AR6 0.4 0.901408
94 5FA 0.4 0.901408
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OCP; Ligand: CMP; Similar sites found: 135
This union binding pocket(no: 1) in the query (biounit: 3ocp.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4INI AMP 0.002659 0.43311 None
2 3N1S 5GP 0.003231 0.4267 None
3 5KEW 6SB 0.0103 0.41172 None
4 5ML3 DL3 0.03177 0.408 None
5 4LRJ ANP 0.01145 0.40513 None
6 3A51 VDY 0.01172 0.40465 None
7 4O1M NAD 0.02991 0.40293 None
8 4GBM A3P 0.01953 0.40278 None
9 3TTC ADP 0.001001 0.46796 1.43885
10 4NFN 2KC 0.002101 0.44028 2.15827
11 5M06 ADP 0.00358 0.40587 2.15827
12 5FIT AP2 0.009746 0.40411 2.15827
13 3THR C2F 0.002045 0.44084 2.8777
14 3LA3 2FT 0.001218 0.42332 2.8777
15 3V8S 0HD 0.005755 0.41941 2.8777
16 3UIM ANP 0.009133 0.41185 2.8777
17 4MZU COA 0.01184 0.41507 3.59712
18 3GC8 B45 0.01768 0.40331 3.59712
19 4NW6 2NS 0.0007374 0.48578 4.31655
20 4USF 6UI 0.001915 0.4541 4.31655
21 1OUK 084 0.02326 0.44802 4.31655
22 3MTX PGT 0.01376 0.42133 4.31655
23 3E7O 35F 0.01523 0.41909 4.31655
24 2GU8 796 0.03367 0.41898 4.31655
25 2PVF ACP 0.008842 0.4105 4.31655
26 4AUA 4AU 0.009848 0.40826 4.31655
27 4IDT T28 0.009898 0.40816 4.31655
28 4MCC 21X 0.01977 0.40693 4.31655
29 4DE9 VTP 0.02777 0.40458 4.31655
30 2HJR APR 0.02188 0.40185 4.31655
31 4Q0L V14 0.02504 0.40177 4.31655
32 2X5W K2B 0.02704 0.4001 4.31655
33 2Y6O 1N1 0.002625 0.4438 5.03597
34 4YMJ 4EJ 0.003659 0.43481 5.03597
35 5IXJ THR 0.02228 0.418 5.03597
36 4OAV ACP 0.01066 0.40663 5.03597
37 3MVH WFE 0.02525 0.40548 5.03597
38 3SRV S19 0.01258 0.40317 5.03597
39 2YAK OSV 0.02862 0.40271 5.03597
40 1WD4 AHR 0.01172 0.40226 5.03597
41 4ASE AV9 0.001567 0.46335 5.7554
42 5HCY 60D 0.003591 0.46232 5.7554
43 2WEI VGG 0.001272 0.44827 5.7554
44 2XK9 XK9 0.006275 0.44228 5.7554
45 3EEL 53T 0.02578 0.41652 5.7554
46 5BYZ 4WE 0.02078 0.411 5.7554
47 1HZP DAO 0.03669 0.40842 5.7554
48 2B9H ADP 0.01224 0.40762 5.7554
49 3C0G 3AM 0.005468 0.40574 5.7554
50 2B9J ADP 0.01132 0.40537 5.7554
51 2B9F ADP 0.01392 0.40303 5.7554
52 4C2V YJA 0.000945 0.47741 6.47482
53 1PN0 IPH 0.01473 0.43611 6.47482
54 4BCM T7Z 0.00643 0.41711 6.47482
55 5DA3 58V 0.007283 0.40766 6.47482
56 4C2W ANP 0.009983 0.40125 6.47482
57 4H8N NDP 0.03726 0.40028 6.47482
58 1UUO BRF 0.03504 0.42006 7.19424
59 2I0K FAD 0.01991 0.41755 7.19424
60 1O6B ADP 0.005602 0.40573 7.19424
61 1VJY 460 0.0004999 0.49432 7.91367
62 5FBN 5WF 0.008095 0.43546 7.91367
63 2CM4 RCL 0.004061 0.43456 7.91367
64 5UIU 8CG 0.01132 0.42313 7.91367
65 3CV6 HXS 0.03163 0.41093 7.91367
66 3CV6 NAP 0.03038 0.41093 7.91367
67 5N87 N66 0.006392 0.44187 8.63309
68 4Y0X ADP 0.007085 0.41294 8.63309
69 3TXO 07U 0.008122 0.41012 8.63309
70 3F7Z 34O 0.01302 0.40444 8.63309
71 3SXS PP2 0.0006164 0.47241 9.35252
72 5HES 032 0.001508 0.45554 9.35252
73 4UAL 3FV 0.002289 0.44071 9.35252
74 2XVD AS6 0.007321 0.43133 9.35252
75 5MJA 7O3 0.00696 0.4133 9.35252
76 4I94 ANP 0.009113 0.40988 9.35252
77 1T9D P22 0.01107 0.40805 9.35252
78 5JFS 6K0 0.003321 0.46098 10.0719
79 5W4W 9WG 0.008033 0.4234 10.0719
80 1LN1 DLP 0.01926 0.41503 10.0719
81 3KA2 2NC 0.02929 0.4201 10.7914
82 3VMG 9CA 0.007171 0.40134 10.7914
83 1LDN NAD 0.0352 0.40045 10.7914
84 4WOE 3S5 0.00426 0.42525 11.5108
85 3GGF GVD 0.00478 0.42104 11.5108
86 4O1P ANP 0.01148 0.40708 11.5108
87 1VPV PLM 0.02713 0.40003 11.5108
88 4U0I 0LI 0.004934 0.44266 12.2302
89 1ZP9 ATP 0.01445 0.4003 12.2302
90 2VZ6 FEF 0.004229 0.4212 12.9496
91 3HZT J60 0.00556 0.41314 12.9496
92 5ECP JAA 0.03557 0.40913 12.9496
93 5ECP ATP 0.04399 0.40336 12.9496
94 4E93 GUI 0.03151 0.40292 12.9496
95 2X2M X2M 0.000741 0.47057 13.6691
96 2VN9 GVD 0.002794 0.42079 13.6691
97 5LVP ATP 0.008805 0.40619 14.3885
98 4XV1 904 0.005156 0.44425 15.8273
99 2OFV 242 0.008934 0.43441 15.8273
100 4CQE CQE 0.0073 0.42212 15.8273
101 2H8H H8H 0.006405 0.41926 15.8273
102 3G5D 1N1 0.03715 0.41666 15.8273
103 1RM6 PCD 0.04382 0.40432 15.8273
104 2HK5 1BM 0.00995 0.4138 16.5468
105 1A8P FAD 0.01783 0.40145 16.5468
106 4BTK DTQ 0.01556 0.4007 16.5468
107 3NW7 LGV 0.001885 0.47896 17.2662
108 1GSA ADP 0.01191 0.41337 18.705
109 3IGO ANP 0.0006269 0.40329 18.705
110 4Y8D 49J 0.0008111 0.41933 20.1439
111 4X7Q 3YR 0.001896 0.40256 21.5827
112 2XHK AKG 0.002017 0.4256 25.8993
113 2XKO AKG 0.001394 0.42336 25.8993
114 3CF6 SP1 0.0000000146 0.68581 28.0576
115 4OH4 ANP 0.01697 0.40074 28.0576
116 3KCC CMP 0.000000001836 0.73647 28.777
117 4N9I PCG 0.00000005573 0.71645 28.777
118 3RUG DB6 0.007891 0.44805 28.777
119 4NVP 7CH 0.0000000001115 0.71725 29.4964
120 4AVB CMP 0.000000001165 0.72927 30.9353
121 3SLS ANP 0.01778 0.40319 31.6547
122 5H5O PCG 0.00008469 0.47574 32.5581
123 4CYD CMP 0.00000007412 0.5886 33.0935
124 3BU5 ATP 0.01229 0.40565 33.3333
125 5KJZ PCG 0.0000000002211 0.77243 35.2518
126 4MUV PCG 0.0000000003243 0.76451 35.9712
127 3ALN ANP 0.01391 0.40672 35.9712
128 3I54 CMP 0.0000001141 0.64331 37.4101
129 3I59 N6S 0.0000003955 0.62408 37.4101
130 3I59 N6R 0.0000013 0.59919 37.4101
131 5K8S CMP 0.0000000009717 0.64132 38.8489
132 3OF1 CMP 0.0000000006596 0.73599 46.7626
133 5KBF CMP 0.0000000004489 0.75338 48.2014
134 1CX4 CMP 0.00000004802 0.66479 48.2014
135 3IDB ANP 0.006545 0.42615 48.2014
Pocket No.: 2; Query (leader) PDB : 3OCP; Ligand: CMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3ocp.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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