Receptor
PDB id Resolution Class Description Source Keywords
1N4G 1.8 Å EC: 1.14.-.- STRUCTURE OF CYP121, A MYCOBACTERIAL P450, IN COMPLEX WITH IODOPYRAZOLE MYCOBACTERIUM TUBERCULOSIS P450 FOLD IODOPYRAZOLE COMPLEX HEME BINDING STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC OXIDOREDUCTASE
Ref.: ATOMIC STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS CYP121 TO 1.06 A REVEALS NOVEL FEATURES OF CYTOCHROME P450. J.BIOL.CHEM. V. 278 5141 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:462;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
PYZ A:600;
 Valid;
 none;
 submit data
193.974 C3 H3 I N2 c1c(c...
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: PYZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PYZ 1 1
2 JZ6 0.416667 0.909091
3 BYZ 0.416667 0.909091
Similar Ligands (3D)
Ligand no: 1; Ligand: PYZ; Similar ligands found: 322
No: Ligand Similarity coefficient
1 ES3 1.0000
2 5KX 1.0000
3 MZY 1.0000
4 4MZ 1.0000
5 5MP 0.9946
6 2MZ 0.9926
7 1MZ 0.9901
8 MR3 0.9889
9 3TR 0.9878
10 PIH 0.9849
11 HHN 0.9837
12 HGW 0.9819
13 HOW 0.9819
14 2AI 0.9814
15 GXE 0.9770
16 3MT 0.9743
17 8CL 0.9742
18 TTO 0.9740
19 1CB 0.9732
20 NVI 0.9728
21 AMT 0.9708
22 MZ0 0.9687
23 MBN 0.9676
24 GBL 0.9630
25 3AP 0.9620
26 WOT 0.9607
27 4AP 0.9607
28 MMZ 0.9599
29 HVK 0.9591
30 2AP 0.9591
31 LGA 0.9574
32 BAQ 0.9568
33 IPH 0.9559
34 6SP 0.9549
35 BVG 0.9540
36 E60 0.9529
37 ATQ 0.9520
38 CYH 0.9515
39 93B 0.9500
40 GOL 0.9497
41 HRZ 0.9489
42 1DH 0.9483
43 HAI 0.9480
44 9PO 0.9474
45 CYS 0.9456
46 XIX 0.9452
47 DMI 0.9451
48 25T 0.9438
49 PYR 0.9424
50 NMU 0.9413
51 HIU 0.9409
52 HYN 0.9409
53 HVQ 0.9408
54 CXL 0.9405
55 AKR 0.9403
56 2KT 0.9403
57 A2Q 0.9398
58 GOA 0.9393
59 NIE 0.9384
60 NHY 0.9383
61 GLY 0.9377
62 PPI 0.9373
63 MGX 0.9373
64 BVC 0.9370
65 2EZ 0.9370
66 HUH 0.9350
67 TRI 0.9348
68 FAH 0.9345
69 SAR 0.9344
70 P1R 0.9343
71 IMD 0.9339
72 3PY 0.9338
73 R3W 0.9335
74 1BP 0.9332
75 GLV 0.9330
76 PZO 0.9329
77 BNZ 0.9327
78 LAC 0.9322
79 MMU 0.9317
80 MEU 0.9313
81 4AX 0.9312
82 F50 0.9311
83 DGY 0.9311
84 24T 0.9299
85 EGD 0.9299
86 HVB 0.9298
87 0PY 0.9290
88 HAE 0.9289
89 PY7 0.9285
90 2IM 0.9282
91 MB3 0.9280
92 L60 0.9280
93 OXL 0.9274
94 OXM 0.9269
95 3ZS 0.9268
96 NBE 0.9261
97 282 0.9259
98 PYF 0.9257
99 PHZ 0.9251
100 ATO 0.9249
101 DTI 0.9243
102 HBX 0.9241
103 3OH 0.9240
104 B20 0.9235
105 AMC 0.9233
106 BUA 0.9231
107 DSN 0.9230
108 PXO 0.9226
109 BXA 0.9221
110 PRI 0.9219
111 HSL 0.9218
112 F3V 0.9216
113 BAL 0.9214
114 SYN 0.9211
115 7EX 0.9210
116 CEJ 0.9208
117 BMD 0.9207
118 ABN 0.9200
119 AGU 0.9191
120 HGY 0.9189
121 OXD 0.9187
122 NAK 0.9179
123 KG7 0.9176
124 MTD 0.9174
125 SLP 0.9171
126 280 0.9171
127 PYM 0.9167
128 1MR 0.9167
129 ALA 0.9166
130 FPI 0.9165
131 278 0.9158
132 AOA 0.9153
133 DCY 0.9152
134 PYJ 0.9148
135 DMG 0.9146
136 APY 0.9144
137 SER 0.9143
138 HEW 0.9137
139 BUO 0.9135
140 9CL 0.9128
141 3GR 0.9127
142 DXX 0.9125
143 MTG 0.9123
144 4XX 0.9122
145 2A1 0.9122
146 TSZ 0.9121
147 03W 0.9111
148 ABA 0.9110
149 2HA 0.9107
150 HSM 0.9103
151 KSW 0.9100
152 SMB 0.9096
153 HUI 0.9082
154 CIG 0.9081
155 2OP 0.9080
156 938 0.9074
157 BRP 0.9070
158 C2N 0.9060
159 MSF 0.9059
160 B3R 0.9054
161 1DU 0.9053
162 M3T 0.9051
163 OHG 0.9050
164 4JN 0.9048
165 BML 0.9044
166 CRS 0.9043
167 3CH 0.9042
168 HHQ 0.9038
169 61G 0.9034
170 39J 0.9033
171 DAL 0.9029
172 BVF 0.9029
173 PCR 0.9029
174 HGQ 0.9028
175 LG4 0.9021
176 TMZ 0.9017
177 4CH 0.9016
178 4HS 0.9015
179 IOL 0.9013
180 6X8 0.9008
181 4H2 0.9008
182 8GF 0.9006
183 ETF 0.9005
184 CHT 0.9004
185 5Y9 0.8998
186 LG3 0.8997
187 25R 0.8995
188 ITU 0.8994
189 URA 0.8993
190 TMT 0.8992
191 HQE 0.8991
192 H3M 0.8990
193 DA1 0.8987
194 PXY 0.8986
195 BEW 0.8981
196 CYT 0.8979
197 26D 0.8976
198 4JU 0.8973
199 CRD 0.8972
200 HPY 0.8968
201 HTS 0.8960
202 9X7 0.8959
203 B24 0.8958
204 LG5 0.8958
205 93Q 0.8951
206 TF4 0.8950
207 RCO 0.8950
208 2CH 0.8938
209 C5J 0.8936
210 MLI 0.8930
211 MLA 0.8928
212 A3B 0.8927
213 DBB 0.8926
214 TB0 0.8924
215 FPN 0.8921
216 BXO 0.8920
217 V1L 0.8914
218 PLQ 0.8913
219 JAB 0.8913
220 ETM 0.8913
221 P2D 0.8913
222 2RA 0.8912
223 2MH 0.8895
224 MZW 0.8895
225 BP9 0.8895
226 FJO 0.8894
227 HLT 0.8892
228 TZC 0.8891
229 NIS 0.8883
230 ALQ 0.8882
231 284 0.8868
232 GXV 0.8858
233 DUC 0.8854
234 JBN 0.8851
235 ALF 0.8850
236 FW5 0.8847
237 TCV 0.8842
238 285 0.8839
239 3ZQ 0.8824
240 VAL 0.8821
241 3BB 0.8820
242 PYC 0.8819
243 9YL 0.8816
244 ACT 0.8816
245 FOA 0.8808
246 J3K 0.8799
247 TAN 0.8796
248 PRO 0.8791
249 YAN 0.8780
250 9A4 0.8775
251 HBS 0.8769
252 HSE 0.8765
253 BTL 0.8765
254 J1Z 0.8764
255 92Z 0.8764
256 NCM 0.8763
257 8LG 0.8762
258 ACM 0.8761
259 CP2 0.8761
260 BU4 0.8759
261 1AN 0.8759
262 L89 0.8753
263 D2P 0.8750
264 2A3 0.8744
265 RP7 0.8741
266 FP2 0.8740
267 CNH 0.8732
268 76X 0.8731
269 LDU 0.8730
270 CAQ 0.8727
271 JZ5 0.8726
272 COM 0.8726
273 SMV 0.8719
274 40O 0.8712
275 1AC 0.8711
276 JZ0 0.8710
277 OXE 0.8710
278 ISU 0.8695
279 HCS 0.8694
280 VSO 0.8686
281 2AF 0.8680
282 PUT 0.8680
283 KIV 0.8679
284 0R0 0.8677
285 TFB 0.8675
286 SEY 0.8672
287 LER 0.8669
288 IDH 0.8668
289 THR 0.8667
290 BUQ 0.8655
291 HV2 0.8649
292 BAE 0.8648
293 265 0.8637
294 27Y 0.8633
295 1SP 0.8633
296 NVA 0.8633
297 3CL 0.8622
298 2PC 0.8621
299 BR9 0.8618
300 4HO 0.8614
301 5AC 0.8612
302 SGL 0.8610
303 PBC 0.8610
304 C21 0.8607
305 JZ3 0.8604
306 TP5 0.8596
307 R8A 0.8596
308 R2B 0.8586
309 M58 0.8579
310 XPO 0.8575
311 273 0.8567
312 BAM 0.8567
313 23W 0.8563
314 AAE 0.8562
315 NK 0.8560
316 PZA 0.8549
317 EFS 0.8547
318 8X3 0.8538
319 AXO 0.8535
320 3HL 0.8531
321 ICC 0.8531
322 BEZ 0.8513
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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