Receptor
PDB id Resolution Class Description Source Keywords
3OF1 2.21 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF BCY1, THE YEAST REGULATORY SUBUNIT OF P SACCHAROMYCES CEREVISIAE CYCLIC NUCLEOTIDE BINDING DOMAIN EVOLUTION PKA SIGNALING REGULATORY SUBUNIT CAMP-DEPENDENT PROTEIN KINASE TRANSFER
Ref.: STRUCTURE OF YEAST REGULATORY SUBUNIT: A GLIMPSE IN EVOLUTION OF PKA SIGNALING. STRUCTURE V. 18 1471 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMP A:501;
A:601;
Valid;
Valid;
none;
none;
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329.206 C10 H12 N5 O6 P c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OF1 2.21 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF BCY1, THE YEAST REGULATORY SUBUNIT OF P SACCHAROMYCES CEREVISIAE CYCLIC NUCLEOTIDE BINDING DOMAIN EVOLUTION PKA SIGNALING REGULATORY SUBUNIT CAMP-DEPENDENT PROTEIN KINASE TRANSFER
Ref.: STRUCTURE OF YEAST REGULATORY SUBUNIT: A GLIMPSE IN EVOLUTION OF PKA SIGNALING. STRUCTURE V. 18 1471 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 3OF1 - 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 211 families.
1 3OF1 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 3OF1 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4JVA - 1OR C16 H24 N5 O6 P CCCN(CCC)c....
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 : 3OF1; Ligand: CMP; Similar sites found: 93
This union binding pocket(no: 1) in the query (biounit: 3of1.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CIG 1DG 0.01592 0.42934 None
2 5HCY 60D 0.03473 0.41055 2.03252
3 5H2U 1N1 0.01332 0.40395 2.03252
4 3G5D 1N1 0.01435 0.43899 2.43902
5 4G31 0WH 0.01117 0.42713 2.43902
6 4CLI 5P8 0.03458 0.41065 2.43902
7 3NTY NAP 0.03236 0.41041 2.43902
8 3NTY 5P3 0.03364 0.41041 2.43902
9 5TA6 79D 0.02083 0.40715 2.43902
10 3CB2 GDP 0.01104 0.40789 2.84553
11 1LQA NDP 0.03381 0.40459 2.84553
12 4USF 6UI 0.02181 0.40192 2.84553
13 5UR1 YY9 0.02482 0.41738 3.25203
14 3W8X FAD 0.03634 0.41199 3.25203
15 3CRZ NAP 0.02902 0.41006 3.25203
16 2WEI VGG 0.008817 0.40843 3.25203
17 1OUK 084 0.01589 0.45746 3.65854
18 5W4W 9WG 0.00234 0.44981 3.65854
19 4XV1 904 0.009404 0.43095 3.65854
20 3NRR D16 0.02536 0.42193 3.65854
21 5F2T PLM 0.005718 0.41955 3.65854
22 4CKU P2F 0.01837 0.41721 3.65854
23 4CQE CQE 0.009975 0.41549 3.65854
24 2PZI AXX 0.003857 0.41251 3.65854
25 4MCC 21X 0.02153 0.40507 3.65854
26 4P6X HCY 0.0306 0.4047 3.65854
27 4QJP V1F 0.02515 0.40029 3.65854
28 4JWJ SAH 0.02231 0.40144 3.9604
29 4CSV STI 0.01092 0.41523 4.06504
30 4WCX SAM 0.01463 0.40734 4.06504
31 4JGT PYR 0.008138 0.42763 4.47154
32 2HK5 1BM 0.00876 0.41649 4.47154
33 1HZP DAO 0.03088 0.41239 4.47154
34 3HAZ FAD 0.02572 0.40745 4.47154
35 2WTX VDO 0.03863 0.40356 4.47154
36 2WTX UDP 0.037 0.40356 4.47154
37 3EKK GS2 0.003244 0.45815 4.87805
38 1OPK P16 0.003514 0.45011 4.87805
39 3OZ2 OZ2 0.02672 0.40883 4.87805
40 3SXF BK5 0.02788 0.40787 4.87805
41 4JWH SAH 0.02446 0.4009 4.87805
42 5HES 032 0.003647 0.43684 5.28455
43 5N87 N66 0.01005 0.43178 5.28455
44 4YZC STU 0.01916 0.41841 5.28455
45 2EXX NAP 0.02821 0.40866 5.28455
46 3FV1 DYH 0.02512 0.4017 5.28455
47 2VUT NAD 0.01393 0.41159 5.69106
48 4L2H AR6 AR6 0.02885 0.40602 5.69106
49 3VHE 42Q 0.007812 0.43126 6.91057
50 4ASE AV9 0.01308 0.4173 6.91057
51 3V66 D3A 0.03287 0.41005 6.91057
52 3THR C2F 0.004366 0.42514 7.31707
53 3EEL 53T 0.003258 0.46351 7.48899
54 5DQ8 FLF 0.02479 0.4071 7.91667
55 5ECP ATP 0.03806 0.40669 8.07175
56 4J5R A1R 0.01761 0.40339 8.90411
57 5FBN 5WF 0.01163 0.42624 8.94309
58 1D8C GLV 0.01709 0.41658 9.34959
59 2X4Z X4Z 0.02374 0.41147 9.34959
60 3E7O 35F 0.01583 0.41702 9.7561
61 4KM2 TOP 0.01324 0.42979 10.0559
62 4KM2 ATR 0.01715 0.42295 10.0559
63 4Y8D 49J 0.004123 0.42845 10.1626
64 2EQA AMP 0.01681 0.40902 11.3821
65 3LA3 2FT 0.003778 0.40492 12.3457
66 3RG9 WRA 0.006197 0.44693 12.5
67 3RG9 NDP 0.005361 0.44693 12.5
68 2XK9 XK9 0.02572 0.41075 12.6016
69 3RUG DB6 0.04215 0.40932 12.8631
70 1YKI NFZ 0.02881 0.40819 12.9032
71 3NWQ 2NC 0.03096 0.40097 13.1313
72 5EYP GDP 0.012 0.42055 13.4146
73 4HXY NDP 0.02106 0.41189 14.2276
74 2XHK AKG 0.004269 0.4082 15.3153
75 3KCC CMP 0.0000001391 0.64595 17.8862
76 3I59 N6S 0.0000005081 0.61884 18.6992
77 3I59 N6R 0.000000646 0.61381 18.6992
78 3I54 CMP 0.000002873 0.57663 18.6992
79 3NDJ JHZ 0.02549 0.42181 18.6992
80 3NDJ SAH 0.02549 0.42181 18.6992
81 4CYD CMP 0.000001312 0.53638 19.5556
82 4N9I PCG 0.0000007775 0.65644 20.9524
83 2BTO GTP 0.02267 0.40255 24.0741
84 4NVP 7CH 0.0000000009912 0.6781 25.8373
85 3CF6 SP1 0.000000004 0.71258 27.2358
86 5H5O PCG 0.000003143 0.57156 31.0078
87 2XKO AKG 0.002263 0.41332 35.9551
88 4MUV PCG 0.000000001954 0.72739 38.7324
89 4OFG PCG 0.0000000007108 0.7093 39.5833
90 4KU7 PCG 0.0000000002643 0.72879 42.4837
91 5C8W PCG 0.0000000001265 0.74885 45.4545
92 3OCP CMP 0.0000000006596 0.73599 46.7626
93 5JAX 6J7 0.0000000003601 0.76235 48.1481
94 5BV6 35G 0.0000000001456 0.7895 50
Pocket No.: 2; Query (leader) PDB : 3OF1; 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: 3of1.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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