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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 291 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 247 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 209 families.
1 3I54 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
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 : 3I54; Ligand: CMP; Similar sites found with APoc: 84
This union binding pocket(no: 1) in the query (biounit: 3i54.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3JUC PCA None
2 4B5W PYR 0.803213
3 1QRP HH0 1.60643
4 5CMK LY5 1.60643
5 3NOJ PYR 2.10084
6 5M67 NAD 2.40964
7 5A8E XTK 2.40964
8 5OLK DTP 2.40964
9 4CCK OGA 2.40964
10 5NCB JZ3 2.81124
11 1V8B ADN 2.81124
12 2RKV ZBA 2.81124
13 6BGC BGC 2.84238
14 4JGT PYR 3.21285
15 2BO4 FLC 3.21285
16 3GE7 AFQ 3.21285
17 4HE2 AMP 3.21285
18 2JK0 ASP 3.21285
19 1E3W NAD 3.61446
20 1KSK URA 3.84615
21 1IT7 GUN 4.01606
22 4GK9 MAN BMA MAN MAN MAN 4.01606
23 5K4W THR 4.01606
24 2J5V PCA 4.41767
25 1FWV SGA MAG FUC 4.47761
26 1I7A PHE 4.5045
27 4IV9 FAD 4.81928
28 3TYZ PAB 4.81928
29 3TYZ XHP 4.81928
30 5ECP MET 5.22088
31 5ECP ATP 5.22088
32 5ECP JAA 5.22088
33 4NZ6 DGL 5.22088
34 4LIK CIT 5.62249
35 2XVF FAD 5.62249
36 3FJG 3PG 5.62249
37 5YRG BGC GLC 5.6338
38 5YRL GLC GLC 5.6338
39 6CGZ HL6 5.67376
40 1UKZ ADP 5.91133
41 4Z7X 3CX 6.0241
42 2ZJ1 NAD 6.0241
43 2ZJ1 ARJ 6.0241
44 3AY6 NAI 6.0241
45 2GAG FOA 6.06061
46 2GAG FAD 6.06061
47 2VNO GAL GAL FUC 6.11111
48 5TA6 79D 6.42458
49 1WUU GLA 6.4257
50 5LA1 XYP 6.4257
51 2XZ9 PYR 6.82731
52 5UR1 YY9 6.82731
53 1Q19 SSC 7.22892
54 5WS9 AMP 7.22892
55 4WEI GLC GAL 7.58123
56 1GJW GLC 8.03213
57 4RP9 ASC 8.03213
58 4JWK CTN 9.32642
59 6ER9 FAD 9.63855
60 5AHW CMP 10.4418
61 2CHT TSA 11.0236
62 3OF1 CMP 18.6992
63 1EYQ NAR 19.6787
64 3SHR CMP 20.8835
65 1CX4 CMP 20.8835
66 1NE6 SP1 22.49
67 4NVP 7CH 23.9234
68 5KBF CMP 24.498
69 4AVB CMP 24.498
70 3CF6 SP1 26.9076
71 5BV6 35G 28.9474
72 5H5O PCG 31.0078
73 3PNA CMP 31.1688
74 4KU7 PCG 33.9869
75 5K8S CMP 34.4595
76 4OFG PCG 35.4167
77 3OCP CMP 37.4101
78 5KJZ PCG 38
79 5JAX 6J7 38.5185
80 5C8W PCG 39.8601
81 4MUV PCG 43.662
82 3LA3 2FT 44.856
83 2XHK AKG 45.4955
84 2XKO AKG 45.4955
Pocket No.: 2; Query (leader) PDB : 3I54; Ligand: CMP; Similar sites found with APoc: 41
This union binding pocket(no: 2) in the query (biounit: 3i54.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4RJD TFP None
2 1VRP IOM 1.60643
3 4WGF HX2 1.95122
4 4YNU FAD 2.00803
5 3B8Y ADA ADA ADA ADA 2.00803
6 3H2K BOG 2.40964
7 2RH1 CAU 2.40964
8 3S0E EOL 2.52101
9 1RYI GOA 2.81124
10 2Q6B HR2 2.81124
11 1U6R IOM 2.81124
12 1RYI FAD 2.81124
13 2VFT SOR 3.21285
14 5UR6 8KM 3.31492
15 4XNV BUR 3.61446
16 3IS2 FAD 3.8961
17 4UBS DIF 4.01606
18 3D72 FAD 4.02685
19 2PZE ATP 4.80349
20 3F70 MLZ 4.81928
21 2AZ3 CDP 4.87805
22 5UI2 SUC 5.22088
23 6GG9 FMN 5.62249
24 2EB5 OXL 5.62249
25 4JX1 CAH 6.0241
26 4JX1 CAM 6.0241
27 5BOE PEP 6.0241
28 3N2O AG2 6.0241
29 3LXI CAM 6.0241
30 6BYM HC3 6.40394
31 3HQ9 OXL 6.4257
32 4J0Q GDP 6.4257
33 3ISN EDM 7.02576
34 4P7U 1PS 7.14286
35 2DT9 THR 7.22892
36 4L2I FAD 8.43373
37 1VJ7 GPX 10.4418
38 5ICE 2H4 13.6546
39 2XCU C5P 14.0562
40 3AB4 THR 16.4659
41 2OFV 242 16.8675
Pocket No.: 3; Query (leader) PDB : 3I54; Ligand: CMP; Similar sites found with APoc: 38
This union binding pocket(no: 3) in the query (biounit: 3i54.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3O5N BR0 None
2 1GA8 DEL 2.00803
3 5M67 ADE 2.40964
4 2J4D MHF 2.40964
5 2AE2 PTO 2.40964
6 2AE2 NAP 2.40964
7 2CVQ NDP 2.81124
8 3OEN GLU 2.81124
9 3UOY NAP 3.21285
10 3UOY FAD 3.21285
11 4LY9 1YY 3.61446
12 4LY9 S6P 3.61446
13 1KC7 PPR 4.01606
14 3OND ADN 4.41767
15 3O03 GCO 4.81928
16 3WMX THR 4.81928
17 4MO2 FDA 4.81928
18 4K7O EKZ 5.35714
19 2GJN FMN 5.62249
20 2PYY GLU 6.0241
21 2WDQ CBE 6.20155
22 5ME4 HP4 6.82731
23 3KC1 2T6 6.82731
24 2I6U NVA 7.22892
25 2DKD NG1 8.03213
26 4OKZ 3E9 8.03213
27 2VWT PYR 8.83534
28 6HKE LMR 9.1195
29 6ER9 NAP 9.63855
30 5CDH TLA 10.0402
31 2HYR BGC GLC 11.4754
32 2GUC MAN 11.4754
33 2GUD MAN 11.4754
34 2NUO BGC 11.4754
35 2NU5 NAG 11.4754
36 1SFF IK2 11.6466
37 3O94 NCA 14.8594
38 2UUU PL3 17.6707
Pocket No.: 4; Query (leader) PDB : 3I54; Ligand: CMP; Similar sites found with APoc: 14
This union binding pocket(no: 4) in the query (biounit: 3i54.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4YNU LGC 2.00803
2 5M67 3D1 2.40964
3 1K12 FUC 2.53165
4 2YFB SIN 3.21285
5 3L6R MLI 4.01606
6 1H82 GZZ 4.41767
7 3OND NAD 4.41767
8 6A4R ASP 4.41767
9 4CQM NAP 5.22088
10 5W19 9TD 8.03213
11 1D8C GLV 8.43373
12 3ZPG 5GP 9.23695
13 4WN0 G3P 9.23695
14 2DC1 CIT 13.1356
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