Receptor
PDB id Resolution Class Description Source Keywords
6r1b 2.27 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF UGPB FROM MYCOBACTERIUM TUBERCULOSIS IN WITH GLYCEROPHOSPHOCHOLINE MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS UGPB SUBSTRATE-BINDING PROTEIN GLYCEROPHOSPHOCHOLINE TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS OF GLYCEROPHOSPHODIESTER RECOGNITI THEMYCOBACTERIUM TUBERCULOSISSUBSTRATE-BINDING PROT ACS CHEM.BIOL. V. 14 1879 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:505;
B:504;
C:503;
A:503;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
CH5 A:501;
C:501;
B:501;
D:501;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 3.6 uM
258.229 C8 H21 N O6 P C[N+]...
MG D:502;
A:502;
B:502;
C:502;
B:503;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6R1B 2.27 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF UGPB FROM MYCOBACTERIUM TUBERCULOSIS IN WITH GLYCEROPHOSPHOCHOLINE MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS UGPB SUBSTRATE-BINDING PROTEIN GLYCEROPHOSPHOCHOLINE TRANSPORT PROTEIN
Ref.: STRUCTURAL BASIS OF GLYCEROPHOSPHODIESTER RECOGNITI THEMYCOBACTERIUM TUBERCULOSISSUBSTRATE-BINDING PROT ACS CHEM.BIOL. V. 14 1879 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 6R1B Kd = 3.6 uM CH5 C8 H21 N O6 P C[N+](C)(C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 6R1B Kd = 3.6 uM CH5 C8 H21 N O6 P C[N+](C)(C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 6R1B Kd = 3.6 uM CH5 C8 H21 N O6 P C[N+](C)(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CH5; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 CH5 1 1
2 GPE 0.65 0.745098
3 LPE 0.526316 0.87037
4 K6G 0.483871 0.824561
5 LP3 0.483871 0.824561
6 LPC 0.483871 0.824561
7 LAP 0.483871 0.824561
8 43Y 0.473684 0.818182
9 PQJ 0.46 0.777778
10 PC 0.45 0.84
11 GSE 0.44898 0.636364
12 G3P 0.425 0.6
13 1GP 0.425 0.6
14 SPU 0.424242 0.79661
15 42H 0.422535 0.810345
16 HXG 0.415385 0.789474
17 XP5 0.402985 0.789474
Similar Ligands (3D)
Ligand no: 1; Ligand: CH5; Similar ligands found: 14
No: Ligand Similarity coefficient
1 HZZ 0.8993
2 DMA 0.8784
3 381 0.8697
4 GAR 0.8688
5 IRN 0.8688
6 M1C 0.8673
7 ALA GLN 0.8647
8 AIR 0.8616
9 RV1 0.8597
10 DG2 0.8596
11 IS3 0.8561
12 HSA 0.8543
13 FZ0 0.8528
14 H6P 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6R1B; Ligand: CH5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6r1b.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6R1B; Ligand: CH5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6r1b.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6R1B; Ligand: CH5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6r1b.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6R1B; Ligand: CH5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6r1b.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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