Receptor
PDB id Resolution Class Description Source Keywords
3I59 2.29 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF MTBCRP IN COMPLEX WITH N6-CAMP MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS CAMP RECEPTOR PROTEIN CRP ALLOSTERIC MECHANISM DNA BINDING INHIBITION N6-CAMP STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGC DNA-BINDING TRANSCRIPTION TRANSCRIPTION REGULATION DNA BINDING PROTEIN
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISM OF THE ALLOSTERIC TRANSITIONS OF MYCOBACTERIUM TUBERCULOSIS CAMP RECEPTOR PROTEIN. J.BIOL.CHEM. V. 284 36581 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:302;
Invalid;
none;
submit data
35.453 Cl [Cl-]
N6R A:301;
Valid;
none;
submit data
447.382 C19 H22 N5 O6 P C[C@H...
N6S B:301;
Valid;
none;
submit data
447.382 C19 H22 N5 O6 P C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3I59 2.29 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF MTBCRP IN COMPLEX WITH N6-CAMP MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS CAMP RECEPTOR PROTEIN CRP ALLOSTERIC MECHANISM DNA BINDING INHIBITION N6-CAMP STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGC DNA-BINDING TRANSCRIPTION TRANSCRIPTION REGULATION DNA BINDING PROTEIN
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISM OF THE ALLOSTERIC TRANSITIONS OF MYCOBACTERIUM TUBERCULOSIS CAMP RECEPTOR 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 3I59 - N6R C19 H22 N5 O6 P C[C@H](Cc1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4CYD Kd = 17 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 3I59 - N6R C19 H22 N5 O6 P C[C@H](Cc1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4CYD Kd = 17 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 3I59 - N6R C19 H22 N5 O6 P C[C@H](Cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: N6R; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 N6R 1 1
2 N6S 1 1
3 CMP 0.535354 0.914286
4 2BA 0.535354 0.901408
5 1OR 0.523364 0.858974
6 6SX 0.471154 0.898551
7 4BW 0.442623 0.831169
8 1YD 0.442623 0.831169
9 7CH 0.420561 0.9
10 1SY 0.419847 0.831169
11 6SZ 0.409091 0.901408
12 C2E 0.40708 0.831169
13 PCG 0.40708 0.818182
14 35G 0.40708 0.818182
15 SP1 0.4 0.853333
16 RP1 0.4 0.853333
Ligand no: 2; Ligand: N6S; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 N6R 1 1
2 N6S 1 1
3 CMP 0.535354 0.914286
4 2BA 0.535354 0.901408
5 1OR 0.523364 0.858974
6 6SX 0.471154 0.898551
7 4BW 0.442623 0.831169
8 1YD 0.442623 0.831169
9 7CH 0.420561 0.9
10 1SY 0.419847 0.831169
11 6SZ 0.409091 0.901408
12 C2E 0.40708 0.831169
13 PCG 0.40708 0.818182
14 35G 0.40708 0.818182
15 SP1 0.4 0.853333
16 RP1 0.4 0.853333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3I59; Ligand: N6S; Similar sites found: 42
This union binding pocket(no: 1) in the query (biounit: 3i59.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JUC PCA 0.01954 0.40691 None
2 5EOB 5QQ 0.03702 0.40068 1.20482
3 3BWR GAL NGA SIA GAL BGC 0.004516 0.43849 2.00803
4 4X17 SIA SIA 0.007376 0.4228 2.00803
5 3NOJ PYR 0.01532 0.4137 2.10084
6 3I7V ATP 0.01948 0.40811 2.23881
7 3ZZH ARG 0.01174 0.4085 2.40964
8 4JGT PYR 0.002937 0.45824 3.21285
9 4E28 0MZ 0.01015 0.42391 3.21285
10 1IT7 GUN 0.00883 0.41449 4.01606
11 2J5V PCA 0.01595 0.41834 4.41767
12 1FWV SGA MAG FUC 0.01572 0.4186 4.47761
13 1I7A PHE 0.004879 0.42951 4.5045
14 4GPS CIT 0.009396 0.41733 4.81928
15 1IXI 2HP 0.02675 0.40051 4.81928
16 2XZ9 PYR 0.02625 0.40248 6.82731
17 1Q19 SSC 0.006536 0.43689 7.22892
18 3WXL ADP 0.0124 0.41834 7.22892
19 2VWT PYR 0.02954 0.40328 8.83534
20 3OF1 CMP 0.0000005081 0.61884 18.6992
21 1EYQ NAR 0.01328 0.41011 19.6787
22 1CX4 CMP 0.00000003334 0.63708 20.8835
23 3SHR CMP 0.0000002344 0.63502 20.8835
24 1NE6 SP1 0.000001054 0.57873 22.49
25 4NVP 7CH 0.0000000767 0.63877 23.9234
26 4AVB CMP 0.000001332 0.59003 24.498
27 5KBF CMP 0.0000003768 0.55354 24.498
28 3CF6 SP1 0.000009841 0.53521 27.3092
29 5BV6 35G 0.0000005983 0.5748 28.9474
30 5H5O PCG 0.000007977 0.54619 31.0078
31 3PNA CMP 0.000000137 0.65669 31.1688
32 4KU7 PCG 0.0000002555 0.62373 33.9869
33 5K8S CMP 0.0000001238 0.61209 34.4595
34 3OCP CMP 0.0000003955 0.62408 37.4101
35 4OFG PCG 0.00000009533 0.64385 37.5
36 5KJZ PCG 0.0000003608 0.56543 38
37 5JAX 6J7 0.0000003345 0.60108 38.5185
38 5C8W PCG 0.000000722 0.51977 39.8601
39 4MUV PCG 0.00000002845 0.64908 43.662
40 3LA3 2FT 0.0001177 0.52275 44.856
41 2XKO AKG 0.00009215 0.52834 45.4955
42 2XHK AKG 0.0001856 0.50889 45.4955
Pocket No.: 2; Query (leader) PDB : 3I59; Ligand: N6R; Similar sites found: 44
This union binding pocket(no: 2) in the query (biounit: 3i59.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5D3X 4IP 0.004183 0.4537 None
2 3O5N BR0 0.00538 0.44476 None
3 3JUC PCA 0.01108 0.42048 None
4 3BU1 HSM 0.01473 0.40082 None
5 3BWR GAL NGA SIA GAL BGC 0.005006 0.43621 2.00803
6 3NOJ PYR 0.02257 0.40009 2.10084
7 5IR4 ZPE 0.01331 0.41479 2.81124
8 3BRN SRO 0.0216 0.40513 3.18471
9 4JGT PYR 0.005475 0.442 3.21285
10 2OO0 XAP 0.01197 0.41745 3.61446
11 1IT7 GUN 0.01264 0.40694 4.01606
12 2J5V PCA 0.02525 0.40969 4.41767
13 2XZ9 PYR 0.02565 0.40317 6.82731
14 1Q19 SSC 0.02034 0.40962 7.22892
15 4WEI GLC GAL 0.01026 0.42521 7.58123
16 3L1N PLM 0.01965 0.40591 8.03213
17 2UW1 GVM 0.01108 0.41966 8.43373
18 2WOR 2AN 0.02401 0.4081 9
19 4JWK CTN 0.008155 0.42645 9.32642
20 3O01 DXC 0.006988 0.43695 10.4418
21 3O94 NCA 0.02045 0.40374 14.8594
22 1T0S BML 0.01295 0.41383 18.6047
23 3OF1 CMP 0.000000646 0.61381 18.6992
24 1CX4 CMP 0.0000000117 0.65703 20.8835
25 3SHR CMP 0.0000003463 0.62686 20.8835
26 1NE6 SP1 0.000006018 0.54478 22.49
27 4NVP 7CH 0.0000003158 0.61056 23.9234
28 4AVB CMP 0.0000009586 0.59674 24.498
29 5KBF CMP 0.0000004557 0.54891 24.498
30 3CF6 SP1 0.000009005 0.53694 27.3092
31 5BV6 35G 0.000003428 0.54226 28.9474
32 5H5O PCG 0.00001401 0.53497 31.0078
33 3PNA CMP 0.0000001467 0.65523 31.1688
34 4KU7 PCG 0.0000006358 0.60512 33.9869
35 5K8S CMP 0.0000001463 0.60891 34.4595
36 3OCP CMP 0.0000013 0.59919 37.4101
37 4OFG PCG 0.000000252 0.62401 37.5
38 5KJZ PCG 0.0000001668 0.57864 38
39 5JAX 6J7 0.0000007534 0.58526 38.5185
40 5C8W PCG 0.000002347 0.49904 39.8601
41 4MUV PCG 0.0000001248 0.62028 43.662
42 3LA3 2FT 0.0003966 0.49443 44.856
43 2XKO AKG 0.0002068 0.50934 45.4955
44 2XHK AKG 0.0002463 0.50265 45.4955
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