Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
590 B:300;
A:301;
Valid;
Valid;
none;
none;
Kd = 0.027 nM
597.628 C20 H27 N11 O7 S2 c1nc(...
EDO A:302;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
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
Ligand no: 1; Ligand: 590; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 590 1 1
2 594 0.76 0.908163
3 44M 0.751938 0.917526
4 44N 0.669173 0.927835
5 44O 0.62963 0.897959
6 BS5 0.609023 0.876289
7 44L 0.591241 0.841584
8 44Q 0.565217 0.885417
9 BT5 0.55 0.833333
10 44K 0.503497 0.8125
11 BTX 0.5 0.842105
12 44R 0.482269 0.826531
13 649 0.461538 0.885417
14 G5A 0.434109 0.84375
15 4YB 0.413793 0.845361
16 SSA 0.410448 0.84375
17 TSB 0.404412 0.822917
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XTX; Ligand: 590; Similar sites found: 51
This union binding pocket(no: 1) in the query (biounit: 4xtx.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XMF HSM 0.006233 0.41275 None
2 1UJP CIT 0.01034 0.41138 1.48148
3 2AZ5 307 0.007027 0.41914 2.02703
4 2QHS OCA 0.0007782 0.48315 2.1097
5 4IAW LIZ 0.02856 0.40396 2.12766
6 3ZJX BOG 0.006402 0.45132 2.22222
7 2ART LPA AMP 0.00001011 0.46593 2.29008
8 2IU8 PLM 0.002408 0.42949 2.59259
9 2WQN ADP 0.01789 0.41052 2.59259
10 2E5A LAQ 0.00005214 0.46059 2.96296
11 5L2J 70E 0.008488 0.41318 3.33333
12 5L2J 6UL 0.00791 0.41318 3.33333
13 2RCU BUJ 0.01149 0.40022 3.33333
14 4F8L AES 0.03008 0.40203 3.44828
15 5EW9 5VC 0.03496 0.40015 3.7037
16 1I7M CG 0.001684 0.47157 3.74532
17 2PR5 FMN 0.001288 0.44902 3.78788
18 2Z6C FMN 0.0008873 0.45633 3.87597
19 2V0U FMN 0.0006515 0.46239 4.10959
20 3P7N FMN 0.000839 0.45743 4.26357
21 4MTI 2DX 0.03081 0.41278 4.34783
22 5A89 FMN 0.003132 0.4152 4.48718
23 3A7R LAQ 0.00002147 0.49103 4.81482
24 2POC UD1 0.01408 0.42379 4.81482
25 4KBA 1QM 0.01465 0.42289 4.81482
26 3NEM ATP 0.02392 0.40789 4.81482
27 4G9N NGA 0.01616 0.42474 4.8951
28 5DJU FMN 0.001053 0.44894 4.91803
29 2CBZ ATP 0.03563 0.40087 5.06329
30 4EES FMN 0.0002764 0.40571 5.21739
31 3DLG GWE 0.008713 0.41011 5.55556
32 4BG4 ADP 0.01608 0.40247 5.55556
33 2G30 ALA ALA PHE 0.00007586 0.53319 5.81395
34 3KYG 5GP 5GP 0.00792 0.41334 6.2963
35 4RF7 ARG 0.006539 0.4076 6.2963
36 2QHV OC9 0.0008375 0.48725 6.66667
37 5MRH Q9Z 0.005925 0.44329 6.66667
38 4HIA FMN 0.002814 0.40832 6.81818
39 3T50 FMN 0.004033 0.42661 7.03125
40 1N9L FMN 0.0006635 0.46204 7.33945
41 3E9I XAH 0.001868 0.40624 8.14815
42 5EFW FMN 0.0006327 0.46297 8.33333
43 4FE2 AIR 0.005337 0.44094 8.51852
44 3JUT GTQ 0.04328 0.40085 9.23077
45 1HE1 AF3 0.0423 0.40457 9.65909
46 4GDX GLU 0.01815 0.42449 9.74359
47 3U6B GDP 0.03483 0.40322 10.7407
48 3O8M GLC 0.01695 0.41551 11.8519
49 3O8M BGC 0.01695 0.41551 11.8519
50 2CJU PHX 0.01905 0.40979 14.0496
51 3RF4 FUN 0.02231 0.41755 28.4483
Pocket No.: 2; Query (leader) PDB : 4XTX; Ligand: 590; Similar sites found: 16
This union binding pocket(no: 2) in the query (biounit: 4xtx.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N2D 8J8 0.007316 0.41223 None
2 5MX4 HPA 0.04373 0.40167 2.14592
3 1T9D PYD 0.01759 0.40835 2.59259
4 4AG5 ADP 0.04527 0.40033 2.96296
5 2GND MAN 0.02762 0.41314 3.1746
6 1PVS 7HP 0.01757 0.40569 3.7037
7 1GXS DKA 0.01768 0.42166 3.79747
8 4I9B NAD 0.004896 0.41664 4.07407
9 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.02144 0.41652 4.65116
10 2BKX F6R 0.02115 0.4009 4.95868
11 4WCX MET 0.001834 0.4675 5.18518
12 2YLN CYS 0.02847 0.41152 5.55556
13 3AB4 THR 0.01949 0.41392 5.92593
14 2AF6 BRU 0.0405 0.40204 6.97674
15 4L3L 5FI 0.00139 0.41889 7.03704
16 4H2X G5A 0.01152 0.40337 7.76699
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