Receptor
PDB id Resolution Class Description Source Keywords
3KRQ 2.25 Å EC: 1.11.1.7 CRYSTAL STRUCTURE OF THE COMPLEX OF LACTOPEROXIDASE WITH A P INHIBITOR AMINO-TRIAZOLE AT 2.2A RESOLUTION BOS TAURUS HEME PEROXIDASE COMPLEX ANTIBIOTIC ANTIMICROBIAL CLEAVAPAIR OF BASIC RESIDUES DISULFIDE BOND GLYCOPROTEIN HYDROPEROXIDE IRON METAL-BINDING SECRETED OXIDOREDUCTASE- OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: FIRST STRUCTURAL EVIDENCE FOR THE MODE OF DIFFUSION AROMATIC LIGANDS AND LIGAND-INDUCED CLOSURE OF THE HYDROPHOBIC CHANNEL IN HEME PEROXIDASES J.BIOL.INORG.CHEM. V. 15 1099 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3TR A:607;
A:608;
 Valid;
Valid;
 none;
none;
 Kd = 0.55 uM
84.08 C2 H4 N4 c1[nH...
CA A:656;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
HEM A:655;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
IOD A:610;
A:611;
A:612;
A:613;
A:614;
A:615;
A:616;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
126.904 I [I-]
MRD A:609;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@H...
NAG NAG BMA C:1;
 Part of Protein;
 none;
 submit data
570.545 n/a O=C(N...
NAG NAG MAN D:1;
B:1;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
n/a n/a
NAG NDG E:1;
 Part of Protein;
 none;
 submit data
n/a n/a
PEG A:6071;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KRQ 2.25 Å EC: 1.11.1.7 CRYSTAL STRUCTURE OF THE COMPLEX OF LACTOPEROXIDASE WITH A P INHIBITOR AMINO-TRIAZOLE AT 2.2A RESOLUTION BOS TAURUS HEME PEROXIDASE COMPLEX ANTIBIOTIC ANTIMICROBIAL CLEAVAPAIR OF BASIC RESIDUES DISULFIDE BOND GLYCOPROTEIN HYDROPEROXIDE IRON METAL-BINDING SECRETED OXIDOREDUCTASE- OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: FIRST STRUCTURAL EVIDENCE FOR THE MODE OF DIFFUSION AROMATIC LIGANDS AND LIGAND-INDUCED CLOSURE OF THE HYDROPHOBIC CHANNEL IN HEME PEROXIDASES J.BIOL.INORG.CHEM. V. 15 1099 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5FF1 - MMZ C4 H6 N2 S CN1C=CNC1=....
2 5GLS - OSM C H5 N O S C(N)[S@@H]....
3 5B72 - OSM C H5 N O S C(N)[S@@H]....
4 3BXI - OSM C H5 N O S C(N)[S@@H]....
5 3KRQ Kd = 0.55 uM 3TR C2 H4 N4 c1[nH]nc(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5FF1 - MMZ C4 H6 N2 S CN1C=CNC1=....
2 5GLS - OSM C H5 N O S C(N)[S@@H]....
3 5B72 - OSM C H5 N O S C(N)[S@@H]....
4 3BXI - OSM C H5 N O S C(N)[S@@H]....
5 3KRQ Kd = 0.55 uM 3TR C2 H4 N4 c1[nH]nc(n....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5FF1 - MMZ C4 H6 N2 S CN1C=CNC1=....
2 5GLS - OSM C H5 N O S C(N)[S@@H]....
3 5B72 - OSM C H5 N O S C(N)[S@@H]....
4 3BXI - OSM C H5 N O S C(N)[S@@H]....
5 3KRQ Kd = 0.55 uM 3TR C2 H4 N4 c1[nH]nc(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3TR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3TR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 3TR; Similar ligands found: 353
No: Ligand Similarity coefficient
1 2AI 1.0000
2 5MP 1.0000
3 4MZ 1.0000
4 HOW 1.0000
5 2MZ 1.0000
6 MR3 1.0000
7 1MZ 1.0000
8 JZ6 0.9984
9 5KX 0.9980
10 1CB 0.9962
11 BAQ 0.9958
12 MZY 0.9954
13 GBL 0.9950
14 AMT 0.9946
15 BYZ 0.9942
16 ES3 0.9928
17 3MT 0.9912
18 PYZ 0.9878
19 3ZS 0.9874
20 IPH 0.9825
21 CYH 0.9818
22 A2Q 0.9814
23 V1L 0.9808
24 7EX 0.9786
25 OXL 0.9783
26 LGA 0.9775
27 MBN 0.9766
28 GOL 0.9764
29 MZ0 0.9764
30 3AP 0.9764
31 WOT 0.9762
32 2AP 0.9757
33 9PO 0.9757
34 ATQ 0.9750
35 4AP 0.9742
36 6SP 0.9733
37 HRZ 0.9732
38 P1R 0.9729
39 HVK 0.9729
40 CXL 0.9718
41 GXE 0.9710
42 B20 0.9705
43 PIH 0.9699
44 0PY 0.9693
45 BNZ 0.9690
46 GOA 0.9677
47 PYR 0.9670
48 GLV 0.9670
49 AKR 0.9670
50 NVI 0.9668
51 2IM 0.9664
52 HYN 0.9663
53 XIX 0.9660
54 HAI 0.9660
55 OXM 0.9655
56 DMI 0.9654
57 IMD 0.9651
58 PHZ 0.9647
59 HSL 0.9642
60 TRI 0.9640
61 8CL 0.9638
62 HHN 0.9633
63 MMZ 0.9631
64 PPI 0.9623
65 PZO 0.9620
66 NAK 0.9611
67 93B 0.9610
68 HUH 0.9607
69 HGW 0.9602
70 L60 0.9600
71 2KT 0.9596
72 TTO 0.9563
73 OXD 0.9560
74 LAC 0.9551
75 NHY 0.9535
76 MB3 0.9534
77 NMU 0.9533
78 FAH 0.9533
79 NIE 0.9521
80 F50 0.9521
81 MGX 0.9520
82 DGY 0.9519
83 BVG 0.9511
84 4AX 0.9511
85 DAL 0.9506
86 KSW 0.9504
87 HAE 0.9497
88 3OH 0.9496
89 GLY 0.9493
90 HGY 0.9485
91 AGU 0.9472
92 ALA 0.9471
93 DTI 0.9459
94 CEJ 0.9440
95 25T 0.9440
96 HVB 0.9435
97 24T 0.9433
98 BUO 0.9426
99 F3V 0.9425
100 BVC 0.9417
101 HIU 0.9414
102 2OP 0.9408
103 PYM 0.9396
104 R3W 0.9395
105 SER 0.9387
106 DXX 0.9386
107 E60 0.9383
108 2A1 0.9379
109 1DH 0.9366
110 2EZ 0.9350
111 HVQ 0.9343
112 MMU 0.9330
113 5Y9 0.9328
114 TSZ 0.9312
115 61G 0.9307
116 280 0.9306
117 ETF 0.9293
118 DSN 0.9287
119 DMG 0.9275
120 C5J 0.9273
121 3PY 0.9267
122 ATO 0.9267
123 BUA 0.9266
124 MEU 0.9256
125 4XX 0.9255
126 BAL 0.9244
127 URA 0.9238
128 CYS 0.9238
129 NIS 0.9236
130 282 0.9222
131 KG7 0.9218
132 8GF 0.9211
133 3GR 0.9209
134 HPY 0.9208
135 CYT 0.9198
136 MLI 0.9198
137 SYN 0.9193
138 CRS 0.9185
139 FPI 0.9179
140 LG5 0.9179
141 PXO 0.9176
142 LG3 0.9174
143 PRI 0.9167
144 26D 0.9167
145 DUC 0.9166
146 EGD 0.9165
147 H3M 0.9163
148 APY 0.9163
149 MLA 0.9159
150 3CH 0.9154
151 4JU 0.9153
152 HBX 0.9151
153 BVF 0.9146
154 8LG 0.9142
155 PYF 0.9141
156 BXA 0.9140
157 RCO 0.9136
158 HQE 0.9135
159 PCR 0.9132
160 1AC 0.9132
161 HGQ 0.9130
162 285 0.9128
163 25R 0.9128
164 278 0.9127
165 AMC 0.9127
166 2HA 0.9125
167 PY7 0.9123
168 TMT 0.9121
169 FP2 0.9121
170 PXY 0.9119
171 GXV 0.9117
172 L89 0.9117
173 CIG 0.9117
174 284 0.9114
175 ALQ 0.9113
176 3ZQ 0.9112
177 SAR 0.9110
178 AOA 0.9110
179 NBE 0.9108
180 1BP 0.9108
181 HUI 0.9107
182 LG4 0.9105
183 DA1 0.9104
184 BEW 0.9103
185 TMZ 0.9099
186 ABN 0.9094
187 1AN 0.9090
188 03W 0.9079
189 HHQ 0.9078
190 ABA 0.9077
191 PLQ 0.9071
192 938 0.9067
193 CAQ 0.9064
194 93Q 0.9063
195 4JN 0.9062
196 RP7 0.9057
197 92Z 0.9056
198 TAN 0.9055
199 4H2 0.9053
200 M3T 0.9051
201 HEW 0.9051
202 JZ0 0.9050
203 J3K 0.9048
204 4CH 0.9047
205 FPN 0.9046
206 BML 0.9044
207 2MH 0.9043
208 A3B 0.9035
209 B3R 0.9033
210 PYJ 0.9031
211 ALF 0.9030
212 IOL 0.9030
213 SMB 0.9029
214 1MR 0.9026
215 76X 0.9025
216 HTS 0.9016
217 2CH 0.9013
218 40O 0.9012
219 9CL 0.9006
220 4HS 0.9005
221 2RA 0.9004
222 HBS 0.9001
223 BRP 0.9000
224 TF4 0.9000
225 DCY 0.9000
226 2AF 0.8991
227 ECE 0.8989
228 NCM 0.8983
229 6X8 0.8981
230 P2D 0.8979
231 CHT 0.8977
232 TCV 0.8965
233 J1Z 0.8965
234 OXE 0.8962
235 B24 0.8961
236 DE2 0.8956
237 VAL 0.8954
238 XAP 0.8953
239 HBR 0.8953
240 BMD 0.8952
241 CNH 0.8951
242 JBN 0.8944
243 FOA 0.8942
244 DBB 0.8942
245 PYC 0.8934
246 MTG 0.8923
247 ICC 0.8921
248 PRO 0.8915
249 BU4 0.8914
250 CRD 0.8914
251 C2N 0.8900
252 IDH 0.8900
253 9A4 0.8899
254 OHG 0.8898
255 ACM 0.8896
256 MAK 0.8891
257 HLT 0.8891
258 JAB 0.8889
259 1DU 0.8889
260 BUQ 0.8881
261 TZC 0.8881
262 39J 0.8876
263 TB0 0.8873
264 ACT 0.8866
265 YAN 0.8850
266 KIV 0.8846
267 2A3 0.8843
268 HSW 0.8821
269 VSO 0.8813
270 CP2 0.8812
271 PPF 0.8805
272 TAY 0.8802
273 FW5 0.8802
274 SEY 0.8774
275 3CL 0.8772
276 TFB 0.8765
277 THR 0.8764
278 192 0.8763
279 FJO 0.8745
280 TP5 0.8743
281 AXO 0.8741
282 265 0.8737
283 D2P 0.8731
284 2PC 0.8719
285 SMV 0.8718
286 2HE 0.8713
287 3MC 0.8711
288 BAE 0.8706
289 ITU 0.8706
290 3HR 0.8700
291 9X7 0.8698
292 URF 0.8696
293 3HL 0.8695
294 1MC 0.8692
295 LER 0.8687
296 ETM 0.8682
297 TDR 0.8680
298 HV2 0.8679
299 HSM 0.8678
300 AAE 0.8674
301 YHO 0.8673
302 ICP 0.8667
303 3BB 0.8667
304 ALO 0.8666
305 MBD 0.8656
306 BP9 0.8652
307 FPY 0.8652
308 GVH 0.8649
309 273 0.8647
310 BUB 0.8647
311 R8A 0.8646
312 XPO 0.8641
313 5AC 0.8638
314 3FA 0.8635
315 XYD 0.8633
316 FFP 0.8633
317 WBU 0.8630
318 GAG 0.8625
319 5UC 0.8624
320 JZ3 0.8622
321 PYG 0.8622
322 BZI 0.8622
323 MCT 0.8621
324 6MH 0.8618
325 A1U 0.8618
326 0R1 0.8616
327 TM4 0.8614
328 OXQ 0.8613
329 1XX 0.8610
330 MWM 0.8605
331 BR9 0.8604
332 BZF 0.8601
333 4HO 0.8600
334 BTL 0.8596
335 LZ1 0.8593
336 FLM 0.8588
337 DEN 0.8583
338 23W 0.8580
339 TH0 0.8578
340 IND 0.8570
341 DPR 0.8570
342 AKB 0.8569
343 C21 0.8568
344 0CT 0.8567
345 DUB 0.8566
346 JZ2 0.8562
347 47J 0.8561
348 AF3 0.8554
349 3MH 0.8541
350 5MH 0.8534
351 0R0 0.8527
352 27Y 0.8527
353 WDL 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KRQ; Ligand: 3TR; 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: 3krq.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KRQ; Ligand: 3TR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3krq.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
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