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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 ALLOMECHANISM DNA BINDING INHIBITION N6-CAMP STRUCTURAL GENSTRUCTURAL 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
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 ALLOMECHANISM DNA BINDING INHIBITION N6-CAMP STRUCTURAL GENSTRUCTURAL 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 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 1205 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 1039 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 N6S 1 1
2 N6R 1 1
3 2BA 0.535354 0.901408
4 CMP 0.535354 0.914286
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 35G 0.40708 0.818182
13 C2E 0.40708 0.831169
14 PCG 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 N6S 1 1
2 N6R 1 1
3 2BA 0.535354 0.901408
4 CMP 0.535354 0.914286
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 35G 0.40708 0.818182
13 C2E 0.40708 0.831169
14 PCG 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 with APoc: 58
This union binding pocket(no: 1) in the query (biounit: 3i59.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3JUC PCA None
2 5EOB 5QQ 1.20482
3 3BWR GAL NGA SIA GAL BGC 2.00803
4 4X17 SIA SIA 2.00803
5 5EQ8 HSO 2.00803
6 3NOJ PYR 2.10084
7 3I7V ATP 2.23881
8 3ZZH ARG 2.40964
9 5Z9S BGC 2.81124
10 6BGC BGC 2.84238
11 4JGT PYR 3.21285
12 4E28 0MZ 3.21285
13 5F1V 3VN 3.61446
14 4CS9 AMP 3.7037
15 5GQX GLC GLC GLC GLC 4.01606
16 1IT7 GUN 4.01606
17 2EAE FUC 4.01606
18 4GK9 MAN BMA MAN MAN MAN 4.01606
19 2J5V PCA 4.41767
20 1H82 GZZ 4.41767
21 1FWV SGA MAG FUC 4.47761
22 1I7A PHE 4.5045
23 4GPS CIT 4.81928
24 1IXI 2HP 4.81928
25 4LIK CIT 5.62249
26 5E70 RCD 5.62249
27 4Z7X 3CX 6.0241
28 5E5U MLT 6.0241
29 2XZ9 PYR 6.82731
30 4P7U 1PS 7.14286
31 1Q19 SSC 7.22892
32 3WXL ADP 7.22892
33 2VWT PYR 8.83534
34 1HK8 DGT 9.23695
35 3FSY SCA 14.4578
36 3OF1 CMP 18.6992
37 1EYQ NAR 19.6787
38 3SHR CMP 20.8835
39 1CX4 CMP 20.8835
40 1NE6 SP1 22.49
41 4NVP 7CH 23.9234
42 5KBF CMP 24.498
43 4AVB CMP 24.498
44 3CF6 SP1 27.3092
45 5BV6 35G 28.9474
46 5H5O PCG 31.0078
47 3PNA CMP 31.1688
48 4KU7 PCG 33.9869
49 5K8S CMP 34.4595
50 3OCP CMP 37.4101
51 4OFG PCG 37.5
52 5KJZ PCG 38
53 5JAX 6J7 38.5185
54 5C8W PCG 39.8601
55 4MUV PCG 43.662
56 3LA3 2FT 44.856
57 2XHK AKG 45.4955
58 2XKO AKG 45.4955
Pocket No.: 2; Query (leader) PDB : 3I59; Ligand: N6R; Similar sites found with APoc: 61
This union binding pocket(no: 2) in the query (biounit: 3i59.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5D3X 4IP None
2 3O5N BR0 None
3 3JUC PCA None
4 3BU1 HSM None
5 3BWR GAL NGA SIA GAL BGC 2.00803
6 3NOJ PYR 2.10084
7 1YUM NCN 2.47934
8 1DKU AP2 2.81124
9 5NCB JZ3 2.81124
10 6BGC BGC 2.84238
11 3BRN SRO 3.18471
12 4JGT PYR 3.21285
13 4O4Z N2O 3.24675
14 2OO0 XAP 3.61446
15 4CS9 AMP 3.7037
16 1IT7 GUN 4.01606
17 2J5V PCA 4.41767
18 5C1M OLC 5.6
19 4Z7X 3CX 6.0241
20 3RS8 ALA TRP LEU PHE GLU ALA 6.0241
21 2XZ9 PYR 6.82731
22 5ME4 HP4 6.82731
23 4P7U 1PS 7.14286
24 1Q19 SSC 7.22892
25 4WEI GLC GAL 7.58123
26 3L1N PLM 8.03213
27 2UW1 GVM 8.43373
28 5N26 CPT 8.79121
29 2WOR 2AN 9
30 4JWK CTN 9.32642
31 4WZ8 3W7 10.0402
32 3O01 DXC 10.4418
33 2HYR BGC GLC 11.4754
34 4UP4 GAL NAG 11.6466
35 1DTL BEP 13.6646
36 3O94 NCA 14.8594
37 6GMN F4E 15.4639
38 1T0S BML 18.6047
39 3OF1 CMP 18.6992
40 1CX4 CMP 20.8835
41 3SHR CMP 20.8835
42 1NE6 SP1 22.49
43 4NVP 7CH 23.9234
44 5KBF CMP 24.498
45 4AVB CMP 24.498
46 3CF6 SP1 27.3092
47 5BV6 35G 28.9474
48 5H5O PCG 31.0078
49 3PNA CMP 31.1688
50 5C9J DAO 31.3131
51 4KU7 PCG 33.9869
52 5K8S CMP 34.4595
53 3OCP CMP 37.4101
54 4OFG PCG 37.5
55 5KJZ PCG 38
56 5JAX 6J7 38.5185
57 5C8W PCG 39.8601
58 4MUV PCG 43.662
59 3LA3 2FT 44.856
60 2XHK AKG 45.4955
61 2XKO AKG 45.4955
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