Receptor
PDB id Resolution Class Description Source Keywords
3DCJ 2.2 Å EC: 2.1.2.2 CRYSTAL STRUCTURE OF GLYCINAMIDE FORMYLTRANSFERASE (PURN) FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH 5-METHYL-5,6 ,7,8-TETRAHYDROFOLIC ACID DERIVATIVE MYCOBACTERIUM TUBERCULOSIS GLYCINAMIDE FORMYLTRANSFERASE PURN
Ref.: STRUCTURES OF GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE (PURN) FROM MYCOBACTERIUM TUBERCULOSIS REVEAL A NOVEL DIMER WITH RELEVANCE TO DRUG DISCOVERY. J.MOL.BIOL. V. 389 722 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:302;
B:302;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
MG A:301;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
NO3 B:301;
Invalid;
none;
submit data
62.005 N O3 [N+](...
THH A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
459.456 C20 H25 N7 O6 CN1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DCJ 2.2 Å EC: 2.1.2.2 CRYSTAL STRUCTURE OF GLYCINAMIDE FORMYLTRANSFERASE (PURN) FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH 5-METHYL-5,6 ,7,8-TETRAHYDROFOLIC ACID DERIVATIVE MYCOBACTERIUM TUBERCULOSIS GLYCINAMIDE FORMYLTRANSFERASE PURN
Ref.: STRUCTURES OF GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE (PURN) FROM MYCOBACTERIUM TUBERCULOSIS REVEAL A NOVEL DIMER WITH RELEVANCE TO DRUG DISCOVERY. J.MOL.BIOL. V. 389 722 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3DCJ - THH C20 H25 N7 O6 CN1c2c(nc(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3DCJ - THH C20 H25 N7 O6 CN1c2c(nc(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3DCJ - THH C20 H25 N7 O6 CN1c2c(nc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: THH; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 THH 1 1
2 C2F 0.571429 0.84
3 L34 0.551402 0.888889
4 TLL 0.526316 0.818182
5 FFO 0.495495 0.8
6 FON 0.486726 0.8
7 L24 0.477064 0.828571
8 THG 0.455357 0.733333
9 1YJ 0.455357 0.733333
10 THF 0.447368 0.75641
11 L37 0.432692 0.811594
12 04J 0.431193 0.820895
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DCJ; Ligand: THH; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 3dcj.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KRR DQX 0.04622 0.40656 None
2 4DM8 REA 0.008947 0.4077 1.86047
3 1BH2 GSP 0.01591 0.40342 1.86047
4 4AP9 1PS 0.01638 0.40333 2.48756
5 3R4S SIA 0.005339 0.4361 2.7907
6 1NM5 NAD 0.02719 0.41385 3.25581
7 3RWO GDP 0.006802 0.41636 3.78378
8 3GJX GTP 0.01104 0.40811 5.11628
9 3WYF GTP 0.007915 0.41627 8.83721
10 3M1I GTP 0.01038 0.40934 8.83721
11 5UWP GNP 0.01172 0.4083 8.83721
12 5UWI GNP 0.01159 0.40711 8.83721
13 4HAT GNP 0.01314 0.40598 8.83721
14 1FQK ALF 0.01042 0.41887 9.30233
15 5UWT GNP 0.01358 0.40391 9.30233
16 4LXQ TYD 0.00000003006 0.68627 11.6279
17 4LXQ FON 0.00000003006 0.68627 11.6279
18 1FQJ ALF 0.01111 0.41757 14.2857
19 2CFI ZZZ 0.00006847 0.51814 18.1395
20 5VYQ FON 0.0000001169 0.63293 18.6047
21 4TTS 6DD 0.00002548 0.5239 19.5349
22 4YFY 1YJ 0.00000006162 0.61161 23.2558
23 5VYR B62 0.00000004455 0.66761 23.7209
24 5VYR GMP 0.00000004455 0.66761 23.7209
25 5UIJ TYD 0.00000004213 0.68664 25.1163
26 2BLN FON 0.0000001304 0.48295 30.2326
27 2BLN U5P 0.0000007875 0.46588 30.2326
Pocket No.: 2; Query (leader) PDB : 3DCJ; Ligand: THH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3dcj.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3DCJ; Ligand: THH; Similar sites found: 19
This union binding pocket(no: 3) in the query (biounit: 3dcj.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YQC GLV 0.01138 0.42133 None
2 3IO3 ADP 0.01292 0.40252 2.7907
3 4NES UDP 0.01441 0.42493 3.25581
4 3GBR PRP 0.0225 0.40788 3.25581
5 5MEX SZZ 0.03328 0.40347 3.25581
6 5MEX PAP 0.0136 0.40146 3.25581
7 3ZNN 4WL 0.04488 0.41148 3.72093
8 3ZNN FAD 0.04488 0.41148 3.72093
9 2Z48 NGA 0.01929 0.4018 5.11628
10 4JWH SAH 0.01977 0.40177 5.11628
11 1XVB BHL BHL 0.009043 0.4152 5.5814
12 3GGO ENO 0.02849 0.41155 6.04651
13 3GGO NAI 0.02849 0.41155 6.04651
14 2XK9 XK9 0.03522 0.40021 6.04651
15 3BC1 GNP 0.01845 0.40322 6.77966
16 5G5G MCN 0.03544 0.40207 6.97674
17 3KJS NAP 0.02128 0.40554 7.44186
18 1QXA GLY GLY GLY 0.007355 0.43206 11.6279
19 1E6E FAD 0.02393 0.41077 15.625
Pocket No.: 4; Query (leader) PDB : 3DCJ; Ligand: THH; Similar sites found: 3
This union binding pocket(no: 4) in the query (biounit: 3dcj.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MGJ 7MX 0.01661 0.40867 5.71429
2 1G6H ADP 0.02154 0.40968 6.97674
3 2DHC DCE 0.02601 0.40095 15.814
Pocket No.: 5; Query (leader) PDB : 3DCJ; Ligand: THH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3dcj.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback