Receptor
PDB id Resolution Class Description Source Keywords
5IBF 1.7 Å EC: 1.14.-.- CRYSTAL STRUCTURE MYCOBACTERIUM TUBERCULOSIS CYP121 IN COMPL INHIBITOR FRAGMENT 19A 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
69W A:404;
A:403;
 Valid;
Valid;
 none;
none;
 Kd = 140 uM
250.298 C15 H14 N4 c1cc(...
SO4 A:401;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
HEM A:402;
 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
6RQ8 1.41 Å EC: 1.14.-.- CYP121 IN COMPLEX WITH 3-IODO DICYCLOTYROSINE MYCOBACTERIUM TUBERCULOSIS CYP121 P450 DICYCLOTYROSINE DERIVATIVES HEME OXIDOREDUCT
Ref.: STRUCTURE-ACTIVITY RELATIONSHIPS OF CYCLO (L-TYROSYL-L-TYROSINE) DERIVATIVES BINDING TO MYCOB TUBERCULOSIS CYP121: IODINATED ANALOGUES PROMOTE SH HIGH-SPIN ADDUCT. J.MED.CHEM. V. 62 9792 2019
Members (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 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 6GEO Kd = 3.31 uM EW2 C21 H16 Cl N5 c1ccc(cc1)....
10 4KTJ Kd = 1.9 mM KTJ C9 H9 N3 O c1cc(ccc1c....
11 6GEQ Kd = 218.6 uM EW5 C21 H17 N5 O c1ccc(cc1)....
12 5OPA Kd = 4.16 uM A2W C19 H15 F N4 c1ccc(cc1)....
13 6RQ5 Kd = 15.1 uM KEB C20 H22 N2 O4 Cc1cc(cc(c....
14 6RQ0 Kd = 1.1 uM KE2 C19 H20 N2 O4 Cc1cc(ccc1....
15 4KTK Kd = 180 uM KTK C15 H13 N3 O3 c1cc(ccc1c....
16 5IBH Kd = 275 uM 69R C19 H17 N5 O2 c1cc(ccc1c....
17 5O4L - 9KB C17 H21 F N4 O c1cc(ccc1C....
18 4KTF Kd = 40 uM 1TM C15 H13 N3 O2 c1cc(ccc1c....
19 4IQ9 Kd = 39 uM 1GB C20 H19 N3 O3 c1ccc2c(c1....
20 4ICT Kd = 45.6 uM 1ED C18 H18 N2 O3 c1ccc(cc1)....
21 5IBI Kd = 6.3 uM 69U C22 H19 N3 O3 c1cc(ccc1C....
22 4KTL Kd = 15 uM 1CQ C21 H17 N3 O3 c1cc(ccc1c....
23 6RQ9 Kd = 10.4 uM KEQ C19 H20 N2 O4 COc1ccc(cc....
24 5OP9 Kd = 11.4 uM BZ6 C20 H18 N4 O COc1ccc(cc....
25 5O4K - 9KE C17 H21 Cl N4 O c1cc(ccc1C....
26 6RQ3 - OUC C20 H22 N2 O4 Cc1cc(cc(c....
27 6RQD Kd = 1.5 uM KEW C18 H17 Cl N2 O4 c1cc(ccc1C....
28 6RQ8 Kd = 0.28 uM KEH C18 H17 I N2 O4 c1cc(ccc1C....
29 6RQE - KEZ C20 H18 N2 O4 C#Cc1cc(cc....
30 4G44 Kd = 1.6 mM TZM C9 H10 N4 c1cc(cc(c1....
31 6RQ1 Kd = 39.8 uM KE5 C19 H20 N2 O4 Cc1cc(ccc1....
32 1N4G - PYZ C3 H3 I N2 c1c(cn[nH]....
33 4G1X Kd = 28 uM TQU C11 H9 N5 c1cc2c(cc1....
34 5EDT Kd = 3.4 mM 5MK C7 H7 Cl N2 O c1cc(c(cc1....
35 4G48 Kd = 500 uM PZB C15 H12 N2 O3 c1ccc(cc1)....
36 6RQ6 Kd = 12.8 uM R2H C18 H17 F N2 O4 c1cc(ccc1C....
37 6RQB Kd = 0.46 uM Q47 C18 H17 Br N2 O4 c1cc(ccc1C....
38 5IBE Kd = 0.74 uM 69M C21 H18 N4 O c1cc(cc(c1....
39 4G2G Kd ~ 2.8 mM TDH C14 H11 N3 O2 c1cc(ccc1c....
40 5WP2 Kd = 10.5 uM YTT C18 H18 N2 O4 c1cc(ccc1C....
41 4G47 Kd ~ 1.7 mM TZF C8 H7 N3 O c1cc(ccc1n....
42 2IJ7 Kd = 5 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
70% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 6GEO Kd = 3.31 uM EW2 C21 H16 Cl N5 c1ccc(cc1)....
10 4KTJ Kd = 1.9 mM KTJ C9 H9 N3 O c1cc(ccc1c....
11 6GEQ Kd = 218.6 uM EW5 C21 H17 N5 O c1ccc(cc1)....
12 5OPA Kd = 4.16 uM A2W C19 H15 F N4 c1ccc(cc1)....
13 6RQ5 Kd = 15.1 uM KEB C20 H22 N2 O4 Cc1cc(cc(c....
14 6RQ0 Kd = 1.1 uM KE2 C19 H20 N2 O4 Cc1cc(ccc1....
15 4KTK Kd = 180 uM KTK C15 H13 N3 O3 c1cc(ccc1c....
16 5IBH Kd = 275 uM 69R C19 H17 N5 O2 c1cc(ccc1c....
17 5O4L - 9KB C17 H21 F N4 O c1cc(ccc1C....
18 4KTF Kd = 40 uM 1TM C15 H13 N3 O2 c1cc(ccc1c....
19 4IQ9 Kd = 39 uM 1GB C20 H19 N3 O3 c1ccc2c(c1....
20 4ICT Kd = 45.6 uM 1ED C18 H18 N2 O3 c1ccc(cc1)....
21 5IBI Kd = 6.3 uM 69U C22 H19 N3 O3 c1cc(ccc1C....
22 4KTL Kd = 15 uM 1CQ C21 H17 N3 O3 c1cc(ccc1c....
23 6RQ9 Kd = 10.4 uM KEQ C19 H20 N2 O4 COc1ccc(cc....
24 5OP9 Kd = 11.4 uM BZ6 C20 H18 N4 O COc1ccc(cc....
25 5O4K - 9KE C17 H21 Cl N4 O c1cc(ccc1C....
26 6RQ3 - OUC C20 H22 N2 O4 Cc1cc(cc(c....
27 6RQD Kd = 1.5 uM KEW C18 H17 Cl N2 O4 c1cc(ccc1C....
28 6RQ8 Kd = 0.28 uM KEH C18 H17 I N2 O4 c1cc(ccc1C....
29 6RQE - KEZ C20 H18 N2 O4 C#Cc1cc(cc....
30 4G44 Kd = 1.6 mM TZM C9 H10 N4 c1cc(cc(c1....
31 6RQ1 Kd = 39.8 uM KE5 C19 H20 N2 O4 Cc1cc(ccc1....
32 1N4G - PYZ C3 H3 I N2 c1c(cn[nH]....
33 4G1X Kd = 28 uM TQU C11 H9 N5 c1cc2c(cc1....
34 5EDT Kd = 3.4 mM 5MK C7 H7 Cl N2 O c1cc(c(cc1....
35 4G48 Kd = 500 uM PZB C15 H12 N2 O3 c1ccc(cc1)....
36 6RQ6 Kd = 12.8 uM R2H C18 H17 F N2 O4 c1cc(ccc1C....
37 6RQB Kd = 0.46 uM Q47 C18 H17 Br N2 O4 c1cc(ccc1C....
38 5IBE Kd = 0.74 uM 69M C21 H18 N4 O c1cc(cc(c1....
39 4G2G Kd ~ 2.8 mM TDH C14 H11 N3 O2 c1cc(ccc1c....
40 5WP2 Kd = 10.5 uM YTT C18 H18 N2 O4 c1cc(ccc1C....
41 4G47 Kd ~ 1.7 mM TZF C8 H7 N3 O c1cc(ccc1n....
42 2IJ7 Kd = 5 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 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 6GEO Kd = 3.31 uM EW2 C21 H16 Cl N5 c1ccc(cc1)....
10 4KTJ Kd = 1.9 mM KTJ C9 H9 N3 O c1cc(ccc1c....
11 6GEQ Kd = 218.6 uM EW5 C21 H17 N5 O c1ccc(cc1)....
12 5OPA Kd = 4.16 uM A2W C19 H15 F N4 c1ccc(cc1)....
13 6RQ5 Kd = 15.1 uM KEB C20 H22 N2 O4 Cc1cc(cc(c....
14 6RQ0 Kd = 1.1 uM KE2 C19 H20 N2 O4 Cc1cc(ccc1....
15 4KTK Kd = 180 uM KTK C15 H13 N3 O3 c1cc(ccc1c....
16 5IBH Kd = 275 uM 69R C19 H17 N5 O2 c1cc(ccc1c....
17 5O4L - 9KB C17 H21 F N4 O c1cc(ccc1C....
18 4KTF Kd = 40 uM 1TM C15 H13 N3 O2 c1cc(ccc1c....
19 4IQ9 Kd = 39 uM 1GB C20 H19 N3 O3 c1ccc2c(c1....
20 4ICT Kd = 45.6 uM 1ED C18 H18 N2 O3 c1ccc(cc1)....
21 5IBI Kd = 6.3 uM 69U C22 H19 N3 O3 c1cc(ccc1C....
22 4KTL Kd = 15 uM 1CQ C21 H17 N3 O3 c1cc(ccc1c....
23 6RQ9 Kd = 10.4 uM KEQ C19 H20 N2 O4 COc1ccc(cc....
24 5OP9 Kd = 11.4 uM BZ6 C20 H18 N4 O COc1ccc(cc....
25 5O4K - 9KE C17 H21 Cl N4 O c1cc(ccc1C....
26 6RQ3 - OUC C20 H22 N2 O4 Cc1cc(cc(c....
27 6RQD Kd = 1.5 uM KEW C18 H17 Cl N2 O4 c1cc(ccc1C....
28 6RQ8 Kd = 0.28 uM KEH C18 H17 I N2 O4 c1cc(ccc1C....
29 6RQE - KEZ C20 H18 N2 O4 C#Cc1cc(cc....
30 4G44 Kd = 1.6 mM TZM C9 H10 N4 c1cc(cc(c1....
31 6RQ1 Kd = 39.8 uM KE5 C19 H20 N2 O4 Cc1cc(ccc1....
32 1N4G - PYZ C3 H3 I N2 c1c(cn[nH]....
33 4G1X Kd = 28 uM TQU C11 H9 N5 c1cc2c(cc1....
34 5EDT Kd = 3.4 mM 5MK C7 H7 Cl N2 O c1cc(c(cc1....
35 4G48 Kd = 500 uM PZB C15 H12 N2 O3 c1ccc(cc1)....
36 6RQ6 Kd = 12.8 uM R2H C18 H17 F N2 O4 c1cc(ccc1C....
37 6RQB Kd = 0.46 uM Q47 C18 H17 Br N2 O4 c1cc(ccc1C....
38 5IBE Kd = 0.74 uM 69M C21 H18 N4 O c1cc(cc(c1....
39 4G2G Kd ~ 2.8 mM TDH C14 H11 N3 O2 c1cc(ccc1c....
40 5WP2 Kd = 10.5 uM YTT C18 H18 N2 O4 c1cc(ccc1C....
41 4G47 Kd ~ 1.7 mM TZF C8 H7 N3 O c1cc(ccc1n....
42 2IJ7 Kd = 5 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 69W; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 69W 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 69W; Similar ligands found: 191
No: Ligand Similarity coefficient
1 9XZ 0.9399
2 SNJ 0.9394
3 43G 0.9368
4 0MB 0.9255
5 5KN 0.9205
6 BZM 0.9199
7 Q4G 0.9137
8 FX5 0.9120
9 E42 0.9109
10 JCQ 0.9079
11 QUE 0.9076
12 SU9 0.9075
13 43J 0.9074
14 LNN 0.9059
15 0SX 0.9044
16 AV7 0.9040
17 XEV 0.9040
18 UUL 0.9036
19 IQQ 0.9035
20 L5D 0.9030
21 EFX 0.9019
22 MYC 0.9012
23 LU2 0.9010
24 HKK 0.8985
25 JF5 0.8982
26 S2X 0.8982
27 BHF 0.8978
28 MYU 0.8972
29 LIG 0.8970
30 K6N 0.8965
31 CMZ 0.8955
32 QKU 0.8941
33 T1D 0.8934
34 6XR 0.8921
35 3WL 0.8919
36 PZX 0.8914
37 HWB 0.8908
38 362 0.8908
39 34L 0.8906
40 9ME 0.8900
41 Q7U 0.8897
42 DQH 0.8897
43 Q8G 0.8892
44 KXN 0.8884
45 UN3 0.8884
46 VRV 0.8878
47 D25 0.8875
48 5NN 0.8866
49 1V4 0.8859
50 3GX 0.8858
51 O9Q 0.8857
52 20P 0.8855
53 6DQ 0.8855
54 OUG 0.8853
55 LI7 0.8851
56 0H5 0.8851
57 SO7 0.8849
58 1AJ 0.8847
59 K6B 0.8845
60 Q8D 0.8838
61 5F8 0.8838
62 F40 0.8837
63 3C5 0.8834
64 E9L 0.8827
65 OUA 0.8824
66 SVG 0.8824
67 S1D 0.8823
68 40N 0.8822
69 6HV 0.8812
70 S45 0.8811
71 OA5 0.8810
72 IPJ 0.8809
73 PIQ 0.8809
74 4UB 0.8807
75 RAY 0.8803
76 6XC 0.8802
77 6FX 0.8802
78 O9Z 0.8797
79 67B 0.8796
80 0LO 0.8796
81 49P 0.8789
82 6F3 0.8785
83 E3U 0.8784
84 KCH 0.8783
85 KMP 0.8783
86 2L1 0.8782
87 DDC 0.8781
88 DTQ 0.8781
89 DN8 0.8781
90 D26 0.8779
91 QNI 0.8778
92 JVB 0.8773
93 MRI 0.8773
94 AGI 0.8773
95 K8W 0.8771
96 3XL 0.8769
97 43H 0.8768
98 1R5 0.8767
99 BUX 0.8767
100 J8G 0.8767
101 RGK 0.8766
102 6HZ 0.8761
103 L02 0.8761
104 A9B 0.8760
105 7XX 0.8759
106 DX2 0.8757
107 HHB 0.8757
108 W8L 0.8754
109 AUV 0.8750
110 MT6 0.8750
111 7G2 0.8749
112 K4T 0.8747
113 CDJ 0.8741
114 XEZ 0.8738
115 5TZ 0.8736
116 6BK 0.8735
117 JVD 0.8734
118 VM7 0.8725
119 4ZK 0.8725
120 GNR 0.8724
121 E6Q 0.8723
122 9MK 0.8723
123 VT3 0.8722
124 272 0.8715
125 6HW 0.8714
126 0FS 0.8712
127 5B2 0.8707
128 M3W 0.8704
129 3F4 0.8704
130 NKI 0.8704
131 P4L 0.8701
132 GUS 0.8700
133 SSY 0.8696
134 RF2 0.8696
135 H2W 0.8694
136 77X 0.8693
137 O9T 0.8692
138 20D 0.8690
139 4AU 0.8685
140 IXG 0.8683
141 7BH 0.8681
142 SGW 0.8675
143 DFL 0.8675
144 YEX 0.8672
145 9CE 0.8667
146 UMP 0.8664
147 BJ4 0.8660
148 E8B 0.8657
149 XZ1 0.8656
150 AVA 0.8652
151 X2M 0.8650
152 HH6 0.8645
153 TCR 0.8644
154 2GE 0.8644
155 28B 0.8640
156 25F 0.8637
157 1EL 0.8637
158 73U 0.8635
159 J8D 0.8635
160 8RK 0.8633
161 SZ5 0.8632
162 3TI 0.8624
163 5C1 0.8624
164 SNB 0.8624
165 88X 0.8622
166 0RY 0.8620
167 6FG 0.8620
168 U12 0.8617
169 97K 0.8609
170 BRY 0.8607
171 5F3 0.8605
172 IQZ 0.8601
173 A73 0.8596
174 JHY 0.8591
175 NU3 0.8591
176 1V3 0.8590
177 BXZ 0.8589
178 1V1 0.8586
179 CUE 0.8582
180 4YF 0.8582
181 U4J 0.8579
182 L23 0.8579
183 FSE 0.8575
184 S8P 0.8568
185 U55 0.8564
186 JI2 0.8563
187 6C8 0.8552
188 OTA 0.8550
189 0QR 0.8538
190 NIF 0.8534
191 DXK 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6RQ8; Ligand: KEH; 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: 6rq8.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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