Receptor
PDB id Resolution Class Description Source Keywords
3I54 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF MTBCRP IN COMPLEX WITH CAMP MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS CAMP RECEPTOR PROTEIN ALLOSTERIMECHANISM DNA BINDING INHIBITION STRUCTURAL GENOMICS TBSTRUCTURAL GENOMICS CONSORTIUM TBSGC DNA-BINDING TRANSCRTRANSCRIPTION REGULATION DNA BINDING PROTEIN
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISM OF THE ALLOS TRANSITIONS OF MYCOBACTERIUM TUBERCULOSIS CAMP RECE PROTEIN. J.BIOL.CHEM. V. 284 36581 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMP A:301;
B:301;
C:301;
D:301;
Valid;
Valid;
Valid;
Valid;
none;
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
3I54 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF MTBCRP IN COMPLEX WITH CAMP MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS CAMP RECEPTOR PROTEIN ALLOSTERIMECHANISM DNA BINDING INHIBITION STRUCTURAL GENOMICS TBSTRUCTURAL GENOMICS CONSORTIUM TBSGC DNA-BINDING TRANSCRTRANSCRIPTION REGULATION DNA BINDING PROTEIN
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISM OF THE ALLOS TRANSITIONS OF MYCOBACTERIUM TUBERCULOSIS CAMP RECE PROTEIN. J.BIOL.CHEM. V. 284 36581 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 3I54 - 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 222 families.
1 3I54 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 3I54 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
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 : 3I54; Ligand: CMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3i54.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3I54; Ligand: CMP; Similar sites found: 48
This union binding pocket(no: 2) in the query (biounit: 3i54.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JUC PCA 0.00777 0.42566 None
2 4RJD TFP 0.02121 0.40047 None
3 4YNU FAD 0.03584 0.40254 2.00803
4 3NOJ PYR 0.01167 0.41705 2.10084
5 2RH1 CAU 0.007904 0.40291 2.40964
6 1U6R IOM 0.007472 0.41178 2.81124
7 2RKV ZBA 0.02788 0.40084 2.81124
8 4JGT PYR 0.006523 0.42811 3.21285
9 2VFT SOR 0.01169 0.4047 3.21285
10 4XNV BUR 0.01313 0.41864 3.61446
11 4UBS DIF 0.01929 0.40171 4.01606
12 1FWV SGA MAG FUC 0.0227 0.40456 4.47761
13 2AZ3 CDP 0.02063 0.40108 4.87805
14 3NJ4 AFX 0.03514 0.43316 5.22088
15 4NZ6 DGL 0.01211 0.41503 5.22088
16 3N2O AG2 0.02168 0.40161 6.0241
17 3LXI CAM 0.0232 0.40003 6.0241
18 2GAG FAD 0.04147 0.40015 6.06061
19 3HQ9 OXL 0.006358 0.42972 6.4257
20 4J0Q GDP 0.01675 0.4013 6.4257
21 5UR1 YY9 0.02345 0.4083 6.82731
22 1Q19 SSC 0.008827 0.4248 7.22892
23 4WEI GLC GAL 0.01366 0.40972 7.58123
24 4L2I FAD 0.02528 0.4019 8.43373
25 1VJ7 GPX 0.02033 0.40293 10.4418
26 2OFV 242 0.02218 0.40361 16.8675
27 3OF1 CMP 0.000002873 0.57663 18.6992
28 1CX4 CMP 0.00000002075 0.65171 20.8835
29 3SHR CMP 0.0000001218 0.64197 20.8835
30 1NE6 SP1 0.0000004228 0.59006 22.49
31 4NVP 7CH 0.0000002369 0.6097 23.9234
32 4AVB CMP 0.00000027 0.61605 24.498
33 5KBF CMP 0.00000009734 0.6064 24.498
34 3CF6 SP1 0.00000928 0.53068 26.9076
35 5BV6 35G 0.0000005803 0.59034 28.9474
36 5H5O PCG 0.00008022 0.49505 31.0078
37 3PNA CMP 0.000001573 0.59819 31.1688
38 4KU7 PCG 0.000001151 0.58682 33.9869
39 5K8S CMP 0.0000001304 0.59659 34.4595
40 4OFG PCG 0.00000008739 0.63879 35.4167
41 3OCP CMP 0.0000001141 0.64331 37.4101
42 5KJZ PCG 0.0000003491 0.59375 38
43 5JAX 6J7 0.000001192 0.57013 38.5185
44 5C8W PCG 0.0000005862 0.54341 39.8601
45 4MUV PCG 0.00000008708 0.62045 43.662
46 3LA3 2FT 0.000166 0.43289 44.856
47 2XKO AKG 0.0001183 0.5171 45.4955
48 2XHK AKG 0.0001173 0.51398 45.4955
Pocket No.: 3; Query (leader) PDB : 3I54; Ligand: CMP; Similar sites found: 20
This union binding pocket(no: 3) in the query (biounit: 3i54.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5A8E XTK 0.002205 0.44162 2.40964
2 5M67 ADE 0.0314 0.41164 2.40964
3 2AE2 PTO 0.03951 0.40012 2.40964
4 2AE2 NAP 0.03951 0.40012 2.40964
5 3OEN GLU 0.01319 0.40011 2.81124
6 3UOY NAP 0.03632 0.41854 3.21285
7 3UOY FAD 0.03632 0.41854 3.21285
8 4GK9 MAN BMA MAN MAN MAN 0.01751 0.41243 4.01606
9 1KC7 PPR 0.02153 0.4007 4.01606
10 1I7A PHE 0.006727 0.40694 4.5045
11 3WMX THR 0.02426 0.40865 4.81928
12 4MO2 FDA 0.02585 0.40664 4.81928
13 4K7O EKZ 0.01007 0.40561 5.35714
14 2GAG FOA 0.0469 0.40039 6.06061
15 2WDQ CBE 0.02075 0.40318 6.20155
16 2DKD NG1 0.01114 0.4079 8.03213
17 4OKZ 3E9 0.01417 0.40359 8.03213
18 5CDH TLA 0.01363 0.40738 10.0402
19 2NUO BGC 0.02385 0.40341 11.4754
20 3O94 NCA 0.004261 0.43432 14.8594
Pocket No.: 4; Query (leader) PDB : 3I54; Ligand: CMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3i54.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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