Receptor
PDB id Resolution Class Description Source Keywords
4I0B 1.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF THE MUTANT CATABOLITE GENE ACTIVATOR PROTEIN H1 ESCHERICHIA COLI DNA BINDING TRANSCRIPTION
Ref.: MODULATION OF GLOBAL LOW-FREQUENCY MOTIONS UNDERLIE ALLOSTERIC REGULATION: DEMONSTRATION IN CRP/FNR FAM TRANSCRIPTION FACTORS. PLOS BIOL. V. 11 01651 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMP A:301;
B:301;
A:302;
Valid;
Valid;
Valid;
none;
none;
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
4N9I 2.19 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF TRANSCRIPTION REGULATION PROTEIN CRP CO WITH CGMP ESCHERICHIA COLI DNA BINDING TRANSCRIPTION REGULATOR
Ref.: STRUCTURES OF INACTIVE CRP SPECIES REVEAL THE ATOMI OF THE ALLOSTERIC TRANSITION THAT DISCRIMINATES CYC NUCLEOTIDE SECOND MESSENGERS. ACTA CRYSTALLOGR.,SECT.D V. 70 1726 2014
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 309 families.
1 4I09 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4HZF - CMP C10 H12 N5 O6 P c1nc(c2c(n....
3 2GZW - CMP C10 H12 N5 O6 P c1nc(c2c(n....
4 4I0B - CMP C10 H12 N5 O6 P c1nc(c2c(n....
5 1HW5 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
6 4FT8 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
7 1I5Z - CMP C10 H12 N5 O6 P c1nc(c2c(n....
8 1G6N - CMP C10 H12 N5 O6 P c1nc(c2c(n....
9 4I02 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
10 1I6X - CMP C10 H12 N5 O6 P c1nc(c2c(n....
11 4I01 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
12 4I0A - CMP C10 H12 N5 O6 P c1nc(c2c(n....
13 4R8H - SP1 C10 H12 N5 O5 P S c1nc(c2c(n....
14 4N9I Kd = 25.6 uM PCG C10 H12 N5 O7 P c1nc2c(n1[....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4I09 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4HZF - CMP C10 H12 N5 O6 P c1nc(c2c(n....
3 2GZW - CMP C10 H12 N5 O6 P c1nc(c2c(n....
4 4I0B - CMP C10 H12 N5 O6 P c1nc(c2c(n....
5 1HW5 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
6 4FT8 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
7 1I5Z - CMP C10 H12 N5 O6 P c1nc(c2c(n....
8 1G6N - CMP C10 H12 N5 O6 P c1nc(c2c(n....
9 4I02 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
10 1I6X - CMP C10 H12 N5 O6 P c1nc(c2c(n....
11 4I01 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
12 4I0A - CMP C10 H12 N5 O6 P c1nc(c2c(n....
13 4R8H - SP1 C10 H12 N5 O5 P S c1nc(c2c(n....
14 4N9I Kd = 25.6 uM PCG C10 H12 N5 O7 P c1nc2c(n1[....
15 3KCC - CMP C10 H12 N5 O6 P c1nc(c2c(n....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 families.
1 4I09 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4HZF - CMP C10 H12 N5 O6 P c1nc(c2c(n....
3 2GZW - CMP C10 H12 N5 O6 P c1nc(c2c(n....
4 4I0B - CMP C10 H12 N5 O6 P c1nc(c2c(n....
5 1HW5 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
6 4FT8 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
7 1I5Z - CMP C10 H12 N5 O6 P c1nc(c2c(n....
8 1G6N - CMP C10 H12 N5 O6 P c1nc(c2c(n....
9 4I02 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
10 1I6X - CMP C10 H12 N5 O6 P c1nc(c2c(n....
11 4I01 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
12 4I0A - CMP C10 H12 N5 O6 P c1nc(c2c(n....
13 4R8H - SP1 C10 H12 N5 O5 P S c1nc(c2c(n....
14 4N9I Kd = 25.6 uM PCG C10 H12 N5 O7 P c1nc2c(n1[....
15 3KCC - CMP C10 H12 N5 O6 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CMP; Similar ligands found: 101
No: Ligand ECFP6 Tc MDL keys Tc
1 2BA 1 0.984848
2 CMP 1 1
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 N6R 0.535354 0.914286
14 N6S 0.535354 0.914286
15 PCG 0.534091 0.888889
16 C2E 0.534091 0.902778
17 35G 0.534091 0.888889
18 1YC 0.53 0.875
19 Y3J 0.506667 0.753623
20 5CD 0.5 0.811594
21 ADN 0.5 0.826087
22 ACK 0.5 0.897059
23 XYA 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 LMS 0.447059 0.7875
37 QQY 0.447059 0.847222
38 AMP 0.447059 0.927536
39 A 0.447059 0.927536
40 3DH 0.440476 0.777778
41 N5O 0.436782 0.743243
42 3AM 0.435294 0.913043
43 KT2 0.434783 0.902778
44 ABM 0.431818 0.901408
45 45A 0.431818 0.901408
46 J7C 0.431818 0.75
47 A2D 0.431818 0.928571
48 ZAS 0.430233 0.77027
49 7D7 0.428571 0.771429
50 S4M 0.426966 0.666667
51 6RE 0.425287 0.74026
52 SRA 0.425287 0.876712
53 3AD 0.425 0.838235
54 2AM 0.423529 0.9
55 A12 0.422222 0.864865
56 BA3 0.422222 0.928571
57 MAO 0.422222 0.740741
58 AP2 0.422222 0.864865
59 DSH 0.420455 0.727273
60 A3G 0.420455 0.780822
61 AOC 0.420455 0.802817
62 NEC 0.420455 0.726027
63 OZV 0.42 0.901408
64 SFG 0.419355 0.753425
65 6JR 0.419048 0.927536
66 AP5 0.417582 0.928571
67 B4P 0.417582 0.928571
68 5AS 0.417582 0.741176
69 ADP 0.417582 0.901408
70 A3N 0.41573 0.767123
71 APC 0.414894 0.864865
72 AT4 0.413043 0.864865
73 AN2 0.413043 0.888889
74 ADP MG 0.413043 0.9
75 SON 0.413043 0.864865
76 EEM 0.412371 0.691358
77 LQJ 0.411215 0.928571
78 GJV 0.411111 0.730769
79 N5A 0.411111 0.716216
80 GGZ 0.41 0.78481
81 OVE 0.409091 0.863014
82 ADX 0.408602 0.810127
83 CA0 0.408602 0.876712
84 AU1 0.408602 0.876712
85 M33 0.408602 0.888889
86 A3P 0.406593 0.927536
87 HEJ 0.404255 0.901408
88 50T 0.404255 0.888889
89 ACP 0.404255 0.876712
90 KG4 0.404255 0.876712
91 ATP 0.404255 0.901408
92 5X8 0.404255 0.767123
93 ADP VO4 0.40404 0.888889
94 VO4 ADP 0.40404 0.888889
95 SAM 0.402062 0.691358
96 0UM 0.401961 0.7
97 PRX 0.4 0.876712
98 APR 0.4 0.901408
99 AQP 0.4 0.901408
100 5FA 0.4 0.901408
101 AR6 0.4 0.901408
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4N9I; Ligand: PCG; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 4n9i.bio2) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 3PNA CMP 1.94805
2 5C8W PCG 9.79021
3 5C8W PCG 9.79021
4 5C8W PCG 9.79021
5 3OCP CMP 28.777
6 3OCP CMP 28.777
Pocket No.: 2; Query (leader) PDB : 4N9I; Ligand: PCG; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 4n9i.bio2) has 111 residues
No: Leader PDB Ligand Sequence Similarity
1 3PNA CMP 1.94805
2 3PNA CMP 1.94805
3 5C8W PCG 9.79021
4 5C8W PCG 9.79021
5 5C8W PCG 9.79021
6 5C8W PCG 9.79021
7 5C8W PCG 9.79021
8 3OF1 CMP 20.9524
9 5KBF CMP 27.619
10 5KBF CMP 27.619
11 3OCP CMP 28.777
12 3OCP CMP 28.777
Pocket No.: 3; Query (leader) PDB : 4N9I; Ligand: PCG; Similar sites found with APoc: 11
This union binding pocket(no: 3) in the query (biounit: 4n9i.bio1) has 88 residues
No: Leader PDB Ligand Sequence Similarity
1 5C8W PCG 9.79021
2 5C8W PCG 9.79021
3 5C8W PCG 9.79021
4 5C8W PCG 9.79021
5 5C8W PCG 9.79021
6 5C8W PCG 9.79021
7 3OF1 CMP 20.9524
8 5KBF CMP 27.619
9 5KBF CMP 27.619
10 3OCP CMP 28.777
11 3OCP CMP 28.777
Pocket No.: 4; Query (leader) PDB : 4N9I; Ligand: PCG; Similar sites found with APoc: 9
This union binding pocket(no: 4) in the query (biounit: 4n9i.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 5C8W PCG 9.79021
2 5C8W PCG 9.79021
3 5C8W PCG 9.79021
4 5C8W PCG 9.79021
5 5C8W PCG 9.79021
6 3OF1 CMP 20.9524
7 5KBF CMP 27.619
8 3OCP CMP 28.777
9 3OCP CMP 28.777
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