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Receptor
PDB id Resolution Class Description Source Keywords
4KTL 1.95 Å EC: 1.14.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS CYP121 IN CO 4,4'-(3-((4-HYDROXYPHENYL)AMINO)-1H-PYRAZOLE-4,5-DIYL)DIPHE MYCOBACTERIUM TUBERCULOSIS P450 OXIDOREDUCTASE CYY C-C BOND FORMATION ASSUMED CYTOS
Ref.: OVERCOMING THE LIMITATIONS OF FRAGMENT MERGING: RES STRAINED MERGED FRAGMENT SERIES TARGETING MYCOBACTE TUBERCULOSIS CYP121. CHEMMEDCHEM V. 8 1451 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:405;
A:402;
A:404;
A:406;
A:403;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
1CQ A:407;
Valid;
none;
Kd = 15 uM
359.378 C21 H17 N3 O3 c1cc(...
HEM A:401;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
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 (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 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 5OPA Kd = 4.16 uM A2W C19 H15 F N4 c1ccc(cc1)....
11 4KTK Kd = 180 uM KTK C15 H13 N3 O3 c1cc(ccc1c....
12 5IBH Kd = 275 uM 69R C19 H17 N5 O2 c1cc(ccc1c....
13 5O4L - 9KB C17 H21 F N4 O c1cc(ccc1C....
14 4KTF Kd = 40 uM 1TM C15 H13 N3 O2 c1cc(ccc1c....
15 4IQ9 Kd = 39 uM 1GB C20 H19 N3 O3 c1ccc2c(c1....
16 4ICT Kd = 45.6 uM 1ED C18 H18 N2 O3 c1ccc(cc1)....
17 5IBI Kd = 6.3 uM 69U C22 H19 N3 O3 c1cc(ccc1C....
18 4KTL Kd = 15 uM 1CQ C21 H17 N3 O3 c1cc(ccc1c....
19 5OP9 Kd = 11.4 uM BZ6 C20 H18 N4 O COc1ccc(cc....
20 5O4K - 9KE C17 H21 Cl N4 O c1cc(ccc1C....
21 4G44 Kd = 1.6 mM TZM C9 H10 N4 c1cc(cc(c1....
22 1N4G - PYZ C3 H3 I N2 c1c(cn[nH]....
23 4G1X Kd = 28 uM TQU C11 H9 N5 c1cc2c(cc1....
24 5EDT Kd = 3.4 mM 5MK C7 H7 Cl N2 O c1cc(c(cc1....
25 4G48 Kd = 500 uM PZB C15 H12 N2 O3 c1ccc(cc1)....
26 5IBE Kd = 0.74 uM 69M C21 H18 N4 O c1cc(cc(c1....
27 4G2G Kd ~ 2.8 mM TDH C14 H11 N3 O2 c1cc(ccc1c....
28 5WP2 Kd = 10.5 uM YTT C18 H18 N2 O4 c1cc(ccc1C....
29 4G47 Kd ~ 1.7 mM TZF C8 H7 N3 O c1cc(ccc1n....
30 2IJ7 Kd = 5 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 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 5OPA Kd = 4.16 uM A2W C19 H15 F N4 c1ccc(cc1)....
11 4KTK Kd = 180 uM KTK C15 H13 N3 O3 c1cc(ccc1c....
12 5IBH Kd = 275 uM 69R C19 H17 N5 O2 c1cc(ccc1c....
13 5O4L - 9KB C17 H21 F N4 O c1cc(ccc1C....
14 4KTF Kd = 40 uM 1TM C15 H13 N3 O2 c1cc(ccc1c....
15 4IQ9 Kd = 39 uM 1GB C20 H19 N3 O3 c1ccc2c(c1....
16 4ICT Kd = 45.6 uM 1ED C18 H18 N2 O3 c1ccc(cc1)....
17 5IBI Kd = 6.3 uM 69U C22 H19 N3 O3 c1cc(ccc1C....
18 4KTL Kd = 15 uM 1CQ C21 H17 N3 O3 c1cc(ccc1c....
19 5OP9 Kd = 11.4 uM BZ6 C20 H18 N4 O COc1ccc(cc....
20 5O4K - 9KE C17 H21 Cl N4 O c1cc(ccc1C....
21 4G44 Kd = 1.6 mM TZM C9 H10 N4 c1cc(cc(c1....
22 1N4G - PYZ C3 H3 I N2 c1c(cn[nH]....
23 4G1X Kd = 28 uM TQU C11 H9 N5 c1cc2c(cc1....
24 5EDT Kd = 3.4 mM 5MK C7 H7 Cl N2 O c1cc(c(cc1....
25 4G48 Kd = 500 uM PZB C15 H12 N2 O3 c1ccc(cc1)....
26 5IBE Kd = 0.74 uM 69M C21 H18 N4 O c1cc(cc(c1....
27 4G2G Kd ~ 2.8 mM TDH C14 H11 N3 O2 c1cc(ccc1c....
28 5WP2 Kd = 10.5 uM YTT C18 H18 N2 O4 c1cc(ccc1C....
29 4G47 Kd ~ 1.7 mM TZF C8 H7 N3 O c1cc(ccc1n....
30 2IJ7 Kd = 5 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
50% Homology Family (30)
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 5OPA Kd = 4.16 uM A2W C19 H15 F N4 c1ccc(cc1)....
11 4KTK Kd = 180 uM KTK C15 H13 N3 O3 c1cc(ccc1c....
12 5IBH Kd = 275 uM 69R C19 H17 N5 O2 c1cc(ccc1c....
13 5O4L - 9KB C17 H21 F N4 O c1cc(ccc1C....
14 4KTF Kd = 40 uM 1TM C15 H13 N3 O2 c1cc(ccc1c....
15 4IQ9 Kd = 39 uM 1GB C20 H19 N3 O3 c1ccc2c(c1....
16 4ICT Kd = 45.6 uM 1ED C18 H18 N2 O3 c1ccc(cc1)....
17 5IBI Kd = 6.3 uM 69U C22 H19 N3 O3 c1cc(ccc1C....
18 4KTL Kd = 15 uM 1CQ C21 H17 N3 O3 c1cc(ccc1c....
19 5OP9 Kd = 11.4 uM BZ6 C20 H18 N4 O COc1ccc(cc....
20 5O4K - 9KE C17 H21 Cl N4 O c1cc(ccc1C....
21 4G44 Kd = 1.6 mM TZM C9 H10 N4 c1cc(cc(c1....
22 1N4G - PYZ C3 H3 I N2 c1c(cn[nH]....
23 4G1X Kd = 28 uM TQU C11 H9 N5 c1cc2c(cc1....
24 5EDT Kd = 3.4 mM 5MK C7 H7 Cl N2 O c1cc(c(cc1....
25 4G48 Kd = 500 uM PZB C15 H12 N2 O3 c1ccc(cc1)....
26 5IBE Kd = 0.74 uM 69M C21 H18 N4 O c1cc(cc(c1....
27 4G2G Kd ~ 2.8 mM TDH C14 H11 N3 O2 c1cc(ccc1c....
28 5WP2 Kd = 10.5 uM YTT C18 H18 N2 O4 c1cc(ccc1C....
29 4G47 Kd ~ 1.7 mM TZF C8 H7 N3 O c1cc(ccc1n....
30 2IJ7 Kd = 5 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1CQ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1CQ 1 1
2 1TM 0.446429 0.954545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IBE; Ligand: 69M; Similar sites found with APoc: 120
This union binding pocket(no: 1) in the query (biounit: 5ibe.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOR 2AN None
2 1DCP HBI None
3 3X01 AMP 1.01781
4 6DIO CIT 1.51515
5 6C4A PYR 1.51515
6 3T03 3T0 1.76056
7 3FSY SCA 1.80723
8 5X3R 7Y3 1.95122
9 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.04082
10 5J47 6JJ 2.15054
11 4PTN PYR 2.33236
12 3F8C HT1 2.38095
13 6CB2 OLC 2.38908
14 1FDJ 13P 2.47934
15 1TZD ADP 2.54545
16 2Q0L NAP 2.57235
17 1W2D ADP 2.64151
18 4WH9 3M8 2.73224
19 4JGP PYR 2.76498
20 3ODU ITD 2.77778
21 5ME4 HP4 2.91971
22 4DW4 U5P 2.99401
23 5OFW 9TW 3.13901
24 5LX9 OLB 3.25733
25 2XI7 XI7 3.26087
26 4OAR 2S0 3.48837
27 5IXK 6EW 3.50877
28 5EXK 5AD 3.62538
29 5I8F ML1 3.63636
30 3RLB VIB 3.64583
31 2XQO CTR 3.7037
32 1YYE 196 3.73134
33 2YVE MBT 3.78378
34 3TDC 0EU 3.78788
35 6EWZ GTP 3.79747
36 1TV5 N8E 4.0404
37 2BCG GER 4.29293
38 6AM8 TRP 4.29293
39 3KLL MAL 4.29293
40 2BHW NEX 4.31034
41 2HHP FLC 4.54545
42 4XZ3 ACP 4.54545
43 1TKK ALA GLU 4.64481
44 4TUZ 36J 4.70588
45 4MG8 27J 4.70588
46 2WBV SIA 4.7619
47 4TV1 36M 4.78088
48 1NF8 BOG 4.83092
49 4CJX 9L9 5.32915
50 4EKQ NPO 5.34759
51 1NHZ 486 5.35714
52 3ET1 ET1 5.49828
53 3HQ9 OXL 5.50725
54 2IF8 ADP 5.50964
55 2Z49 AMG 5.55556
56 2Z48 A2G 5.55556
57 2Z48 NGA 5.55556
58 4CYI ATP 5.55556
59 5ZJ5 GDP 5.55556
60 3MDV CL6 5.55556
61 2WTN FER 5.57769
62 4I67 G G G RPC 5.74713
63 4URN NOV 5.77778
64 5W7B MYR 5.80808
65 1M2Z BOG 5.83658
66 5UC1 486 6.30631
67 2YLN CYS 6.36042
68 5HRA DAS 6.38298
69 4O4Z N2O 6.49351
70 5JBE MAL 6.56566
71 5UNJ RJW 6.93878
72 4X1Z FUC GAL NDG 7.22892
73 1DKF BMS 7.65957
74 6E8I PTR 7.69231
75 4WGF HX2 7.80488
76 2XOC ADP 8.04598
77 4ZGM 32M 8.19672
78 1RV1 IMZ 8.23529
79 3W54 RNB 8.51064
80 6EOM ALA LYS 9.34343
81 3B6C SDN 9.40171
82 4OGQ 7PH 10.625
83 1NXJ TLA 10.929
84 3WFD AXO 10.9589
85 4CS9 AMP 11.6402
86 5CC2 CKA 12.0755
87 5YZC 95C 12.766
88 2FDW D3G 13.1313
89 1N8V BDD 13.3929
90 1M1B SPV 13.8983
91 3ZCB ATP 15.6566
92 5K7K 6RJ 15.9091
93 1N6B DMZ 16.6667
94 4RQL SNE 16.9192
95 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 17.1548
96 5E58 CPZ 17.4242
97 2HI4 BHF 17.6768
98 5LWY OLB 18.4874
99 4XRZ SI6 20.7071
100 4NKW PLO 20.7071
101 3KPE TM3 21.5686
102 2Y69 CHD 21.6495
103 4YSX E23 25.641
104 4RJD TFP 25.7576
105 5ZCO CHD 25.8824
106 5Z84 CHD 25.8824
107 4V1F BQ1 30.2326
108 6BLD DXJ 31.3131
109 4DO1 ANN 31.8182
110 5L92 C0R 37.6263
111 5NCB JZ3 38.8889
112 2XFH CL6 39.6465
113 4OQR 2UO 40.404
114 1Q5D EPB 40.9091
115 4J6C STR 41.6667
116 1Z8O DEB 43.1818
117 4B7S QLE 43.1818
118 5XJN 88L 43.9394
119 3A51 VDY 44.697
120 3WVS RRM 46.9697
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