Receptor
PDB id Resolution Class Description Source Keywords
4XU2 1.85 Å EC: 6.3.4.15 MYCOBACTERIUM TUBERCULOSIS BIOTIN LIGASE COMPLEXED WITH BISU INHIBITOR 87 WITH A 3'DEOXY RIBOSE MYCOBACTERIUM TUBERCULOSIS BIOTIN-PROTEIN LIGASE BISUBSTRATE INHIBITOR LIGASE-LIGASE COMPLEX
Ref.: TARGETING MYCOBACTERIUM TUBERCULOSIS BIOTIN PROTEIN (MTBPL) WITH NUCLEOSIDE-BASED BISUBSTRATE ADENYLATI INHIBITORS. J.MED.CHEM. V. 58 7349 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
44Q A:300;
B:300;
Valid;
Valid;
none;
none;
Kd = 0.592 nM
555.631 C20 H29 N9 O6 S2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XTX 2.3 Å EC: 6.3.4.15 MYCOBACTERIUM TUBERCULOSIS BIOTIN LIGASE COMPLEXED WITH BISU INHIBITOR 57 WITH AZIDE IN PLACE OF RIBOSE 2'OH MYCOBACTERIUM TUBERCULOSIS BIOTIN-PROTEIN LIGASE BISUBSTRATE INHIBITOR LIGASE-LIGASE COMPLEX
Ref.: TARGETING MYCOBACTERIUM TUBERCULOSIS BIOTIN PROTEIN (MTBPL) WITH NUCLEOSIDE-BASED BISUBSTRATE ADENYLATI INHIBITORS. J.MED.CHEM. V. 58 7349 2015
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4XU1 Kd = 0.324 nM 44O C20 H29 N9 O6 S2 c1nc(c2c(n....
2 4XTW Kd = 0.933 nM 44M C20 H28 N12 O6 S2 c1nc(c2c(n....
3 4XTX Kd = 0.027 nM 590 C20 H27 N11 O7 S2 c1nc(c2c(n....
4 3RUX Kd = 0.53 nM BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
5 4XTZ Kd = 0.153 nM 594 C20 H27 F N8 O7 S2 c1nc(c2c(n....
6 4XTV Kd = 0.54 nM 44K C21 H31 N9 O4 S2 c1nc(c2c(n....
7 4OP0 - BT5 C20 H28 N7 O9 P S c1nc(c2c(n....
8 4XU2 Kd = 0.592 nM 44Q C20 H29 N9 O6 S2 c1nc(c2c(n....
9 4XU3 Kd = 0.315 nM 44R C18 H27 N9 O5 S2 c1nc(c2c(n....
10 4XTY Kd = 0.614 nM 44L C20 H28 F N9 O6 S2 c1nc(c2c(n....
11 4XU0 Kd = 0.769 nM 44N C21 H30 N8 O8 S2 C[C@]1([C@....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4XU1 Kd = 0.324 nM 44O C20 H29 N9 O6 S2 c1nc(c2c(n....
2 4XTW Kd = 0.933 nM 44M C20 H28 N12 O6 S2 c1nc(c2c(n....
3 4XTX Kd = 0.027 nM 590 C20 H27 N11 O7 S2 c1nc(c2c(n....
4 3RUX Kd = 0.53 nM BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
5 4XTZ Kd = 0.153 nM 594 C20 H27 F N8 O7 S2 c1nc(c2c(n....
6 4XTV Kd = 0.54 nM 44K C21 H31 N9 O4 S2 c1nc(c2c(n....
7 4OP0 - BT5 C20 H28 N7 O9 P S c1nc(c2c(n....
8 4XU2 Kd = 0.592 nM 44Q C20 H29 N9 O6 S2 c1nc(c2c(n....
9 4XU3 Kd = 0.315 nM 44R C18 H27 N9 O5 S2 c1nc(c2c(n....
10 4XTY Kd = 0.614 nM 44L C20 H28 F N9 O6 S2 c1nc(c2c(n....
11 4XU0 Kd = 0.769 nM 44N C21 H30 N8 O8 S2 C[C@]1([C@....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4XU1 Kd = 0.324 nM 44O C20 H29 N9 O6 S2 c1nc(c2c(n....
2 4XTW Kd = 0.933 nM 44M C20 H28 N12 O6 S2 c1nc(c2c(n....
3 4XTX Kd = 0.027 nM 590 C20 H27 N11 O7 S2 c1nc(c2c(n....
4 3RUX Kd = 0.53 nM BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
5 4XTZ Kd = 0.153 nM 594 C20 H27 F N8 O7 S2 c1nc(c2c(n....
6 4XTV Kd = 0.54 nM 44K C21 H31 N9 O4 S2 c1nc(c2c(n....
7 4OP0 - BT5 C20 H28 N7 O9 P S c1nc(c2c(n....
8 4XU2 Kd = 0.592 nM 44Q C20 H29 N9 O6 S2 c1nc(c2c(n....
9 4XU3 Kd = 0.315 nM 44R C18 H27 N9 O5 S2 c1nc(c2c(n....
10 4XTY Kd = 0.614 nM 44L C20 H28 F N9 O6 S2 c1nc(c2c(n....
11 4XU0 Kd = 0.769 nM 44N C21 H30 N8 O8 S2 C[C@]1([C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 44Q; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 44Q 1 1
2 BS5 0.756522 0.988636
3 44L 0.745763 0.945652
4 44K 0.691667 0.91954
5 44M 0.685039 0.945652
6 594 0.612403 0.875
7 44R 0.58871 0.89011
8 44O 0.575758 0.904255
9 590 0.565217 0.885417
10 44N 0.555556 0.894737
11 BT5 0.541353 0.836957
12 BTX 0.489051 0.846154
13 BQX 0.477273 0.875
14 3AD 0.420561 0.670455
15 6IR 0.416 0.747253
Similar Ligands (3D)
Ligand no: 1; Ligand: 44Q; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XTX; Ligand: 590; 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: 4xtx.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4XTX; Ligand: 590; 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: 4xtx.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback