Receptor
PDB id Resolution Class Description Source Keywords
5IBE 1.62 Å EC: 1.14.-.- CRYSTAL STRUCTURE MYCOBACTERIUM TUBERCULOSIS CYP121 IN COMPL INHIBITOR FRAGMENT 25A MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS CYP121 FRAGMENT BASED INHIBITORSCREENING OXIDOREDUCTASE
Ref.: FRAGMENT-BASED APPROACHES TO THE DEVELOPMENT OF MYCOBACTERIUM TUBERCULOSIS CYP121 INHIBITORS. J.MED.CHEM. V. 59 3272 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MES A:408;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
69M A:403;
Valid;
none;
Kd = 0.74 uM
342.394 C21 H18 N4 O c1cc(...
HEM A:402;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SO4 A:405;
A:401;
A:404;
A:406;
A:407;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IBE 1.62 Å EC: 1.14.-.- CRYSTAL STRUCTURE MYCOBACTERIUM TUBERCULOSIS CYP121 IN COMPL INHIBITOR FRAGMENT 25A MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS CYP121 FRAGMENT BASED INHIBITORSCREENING OXIDOREDUCTASE
Ref.: FRAGMENT-BASED APPROACHES TO THE DEVELOPMENT OF MYCOBACTERIUM TUBERCULOSIS CYP121 INHIBITORS. J.MED.CHEM. V. 59 3272 2016
Members (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4G45 Kd = 400 uM MQN C10 H10 N2 Cc1ccc2cc(....
2 4IQ7 Kd = 1561 uM 1G9 C12 H14 N2 O3 C[C@H]1C(=....
3 5IBF Kd = 140 uM 69W C15 H14 N4 c1cc(cc(c1....
4 4IPW Kd = 14.5 uM 1G7 C18 H18 N2 O5 c1cc(ccc1C....
5 5IBD - GGJ C22 H20 N4 O COc1ccc(cc....
6 4G46 Kd ~ 3 mM TTY C9 H8 O4 c1c(c2c(o1....
7 4IPS Kd = 657 uM 1G4 C18 H20 N2 O3 c1cc(ccc1C....
8 5IBG Kd = 4.5 uM 69S C21 H18 N4 O2 c1cc(cc(c1....
9 4KTJ Kd = 1.9 mM KTJ C9 H9 N3 O c1cc(ccc1c....
10 4KTK Kd = 180 uM KTK C15 H13 N3 O3 c1cc(ccc1c....
11 5IBH Kd = 275 uM 69R C19 H17 N5 O2 c1cc(ccc1c....
12 4KTF Kd = 40 uM 1TM C15 H13 N3 O2 c1cc(ccc1c....
13 4IQ9 Kd = 39 uM 1GB C20 H19 N3 O3 c1ccc2c(c1....
14 4ICT Kd = 45.6 uM 1ED C18 H18 N2 O3 c1ccc(cc1)....
15 5IBI Kd = 6.3 uM 69U C22 H19 N3 O3 c1cc(ccc1C....
16 4KTL Kd = 15 uM 1CQ C21 H17 N3 O3 c1cc(ccc1c....
17 4G44 Kd = 1.6 mM TZM C9 H10 N4 c1cc(cc(c1....
18 1N4G - PYZ C3 H3 I N2 c1c(cn[nH]....
19 4G1X Kd = 28 uM TQU C11 H9 N5 c1cc2c(cc1....
20 5EDT Kd = 3.4 mM 5MK C7 H7 Cl N2 O c1cc(c(cc1....
21 4G48 Kd = 500 uM PZB C15 H12 N2 O3 c1ccc(cc1)....
22 5IBE Kd = 0.74 uM 69M C21 H18 N4 O c1cc(cc(c1....
23 4G2G Kd ~ 2.8 mM TDH C14 H11 N3 O2 c1cc(ccc1c....
24 4G47 Kd ~ 1.7 mM TZF C8 H7 N3 O c1cc(ccc1n....
25 2IJ7 Kd = 5 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4G45 Kd = 400 uM MQN C10 H10 N2 Cc1ccc2cc(....
2 4IQ7 Kd = 1561 uM 1G9 C12 H14 N2 O3 C[C@H]1C(=....
3 5IBF Kd = 140 uM 69W C15 H14 N4 c1cc(cc(c1....
4 4IPW Kd = 14.5 uM 1G7 C18 H18 N2 O5 c1cc(ccc1C....
5 5IBD - GGJ C22 H20 N4 O COc1ccc(cc....
6 4G46 Kd ~ 3 mM TTY C9 H8 O4 c1c(c2c(o1....
7 4IPS Kd = 657 uM 1G4 C18 H20 N2 O3 c1cc(ccc1C....
8 5IBG Kd = 4.5 uM 69S C21 H18 N4 O2 c1cc(cc(c1....
9 4KTJ Kd = 1.9 mM KTJ C9 H9 N3 O c1cc(ccc1c....
10 4KTK Kd = 180 uM KTK C15 H13 N3 O3 c1cc(ccc1c....
11 5IBH Kd = 275 uM 69R C19 H17 N5 O2 c1cc(ccc1c....
12 4KTF Kd = 40 uM 1TM C15 H13 N3 O2 c1cc(ccc1c....
13 4IQ9 Kd = 39 uM 1GB C20 H19 N3 O3 c1ccc2c(c1....
14 4ICT Kd = 45.6 uM 1ED C18 H18 N2 O3 c1ccc(cc1)....
15 5IBI Kd = 6.3 uM 69U C22 H19 N3 O3 c1cc(ccc1C....
16 4KTL Kd = 15 uM 1CQ C21 H17 N3 O3 c1cc(ccc1c....
17 4G44 Kd = 1.6 mM TZM C9 H10 N4 c1cc(cc(c1....
18 1N4G - PYZ C3 H3 I N2 c1c(cn[nH]....
19 4G1X Kd = 28 uM TQU C11 H9 N5 c1cc2c(cc1....
20 5EDT Kd = 3.4 mM 5MK C7 H7 Cl N2 O c1cc(c(cc1....
21 4G48 Kd = 500 uM PZB C15 H12 N2 O3 c1ccc(cc1)....
22 5IBE Kd = 0.74 uM 69M C21 H18 N4 O c1cc(cc(c1....
23 4G2G Kd ~ 2.8 mM TDH C14 H11 N3 O2 c1cc(ccc1c....
24 4G47 Kd ~ 1.7 mM TZF C8 H7 N3 O c1cc(ccc1n....
25 2IJ7 Kd = 5 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4G45 Kd = 400 uM MQN C10 H10 N2 Cc1ccc2cc(....
2 4IQ7 Kd = 1561 uM 1G9 C12 H14 N2 O3 C[C@H]1C(=....
3 5IBF Kd = 140 uM 69W C15 H14 N4 c1cc(cc(c1....
4 4IPW Kd = 14.5 uM 1G7 C18 H18 N2 O5 c1cc(ccc1C....
5 5IBD - GGJ C22 H20 N4 O COc1ccc(cc....
6 4G46 Kd ~ 3 mM TTY C9 H8 O4 c1c(c2c(o1....
7 4IPS Kd = 657 uM 1G4 C18 H20 N2 O3 c1cc(ccc1C....
8 5IBG Kd = 4.5 uM 69S C21 H18 N4 O2 c1cc(cc(c1....
9 4KTJ Kd = 1.9 mM KTJ C9 H9 N3 O c1cc(ccc1c....
10 4KTK Kd = 180 uM KTK C15 H13 N3 O3 c1cc(ccc1c....
11 5IBH Kd = 275 uM 69R C19 H17 N5 O2 c1cc(ccc1c....
12 4KTF Kd = 40 uM 1TM C15 H13 N3 O2 c1cc(ccc1c....
13 4IQ9 Kd = 39 uM 1GB C20 H19 N3 O3 c1ccc2c(c1....
14 4ICT Kd = 45.6 uM 1ED C18 H18 N2 O3 c1ccc(cc1)....
15 5IBI Kd = 6.3 uM 69U C22 H19 N3 O3 c1cc(ccc1C....
16 4KTL Kd = 15 uM 1CQ C21 H17 N3 O3 c1cc(ccc1c....
17 4G44 Kd = 1.6 mM TZM C9 H10 N4 c1cc(cc(c1....
18 1N4G - PYZ C3 H3 I N2 c1c(cn[nH]....
19 4G1X Kd = 28 uM TQU C11 H9 N5 c1cc2c(cc1....
20 5EDT Kd = 3.4 mM 5MK C7 H7 Cl N2 O c1cc(c(cc1....
21 4G48 Kd = 500 uM PZB C15 H12 N2 O3 c1ccc(cc1)....
22 5IBE Kd = 0.74 uM 69M C21 H18 N4 O c1cc(cc(c1....
23 4G2G Kd ~ 2.8 mM TDH C14 H11 N3 O2 c1cc(ccc1c....
24 4G47 Kd ~ 1.7 mM TZF C8 H7 N3 O c1cc(ccc1n....
25 2IJ7 Kd = 5 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 69M; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 69M 1 1
2 GGJ 0.71875 0.909091
3 69S 0.661765 0.97619
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IBE; Ligand: 69M; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 5ibe.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3X01 AMP 0.04243 0.40927 1.01781
2 1TZD ADP 0.02463 0.42402 2.54545
3 2Q0L NAP 0.02143 0.4064 2.57235
4 1W2D ADP 0.03321 0.407 2.64151
5 4WH9 3M8 0.03365 0.4142 2.73224
6 4JGP PYR 0.04618 0.40827 2.76498
7 4DW4 U5P 0.04517 0.40731 2.99401
8 5OFW 9TW 0.04656 0.40404 3.13901
9 5IXK 6EW 0.01634 0.40281 3.50877
10 1TV5 N8E 0.0183 0.4361 4.0404
11 1TKK ALA GLU 0.01791 0.40697 4.64481
12 2WBV SIA 0.02579 0.41366 4.7619
13 4CJX 9L9 0.01595 0.40329 5.32915
14 1NHZ 486 0.0112 0.4103 5.35714
15 2Z49 AMG 0.003704 0.47734 5.55556
16 2WTN FER 0.02417 0.41809 5.57769
17 4I67 G G G RPC 0.03284 0.40725 5.74713
18 4URN NOV 0.04938 0.40517 5.77778
19 1M2Z BOG 0.00541 0.47361 5.83658
20 2YLN CYS 0.02301 0.42298 6.36042
21 5JBE MAL 0.03465 0.41498 6.56566
22 5UNJ RJW 0.009592 0.42332 6.93878
23 4X1Z FUC GAL NDG 0.04734 0.40475 7.22892
24 1DKF BMS 0.009768 0.40709 7.65957
25 3B6C SDN 0.049 0.40536 9.40171
26 3WFD AXO 0.001534 0.49903 10.9589
27 4CS9 AMP 0.02793 0.40982 11.6402
28 2FDW D3G 0.0071 0.44631 13.1313
29 4DVQ 1CA 0.03769 0.41165 15.1515
30 3ZCB ATP 0.03089 0.4018 15.6566
31 1N6B DMZ 0.008645 0.42551 16.6667
32 4RQL SNE 0.04335 0.40449 16.9192
33 2HI4 BHF 0.002155 0.45047 17.6768
34 4XRZ SI6 0.0128 0.40473 20.7071
35 4DO1 ANN 0.008871 0.44884 31.8182
36 4OQR 2UO 0.0009298 0.48192 40.404
37 1Q5D EPB 0.004013 0.43054 40.9091
38 4J6C STR 0.01036 0.43763 41.6667
39 5XJN 88L 0.01823 0.41678 43.9394
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