Receptor
PDB id Resolution Class Description Source Keywords
5XJN 1.7 Å NON-ENZYME: OTHER CYTOCHROME P450 CREJ IN COMPLEX WITH (4-ETHYLPHENYL) DIHYDRO PHOSPHATE CORYNEBACTERIUM GLUTAMICUM (STRAIN ATCDSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) CYTOCHROME P450 COMPLEX ELECTRON TRANSPORT
Ref.: SELECTIVE OXIDATION OF ALIPHATIC C-H BONDS IN ALKYL BY A CHEMOMIMETIC BIOCATALYTIC SYSTEM PROC. NATL. ACAD. SCI. V. 114 E5129 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:502;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
88L A:501;
 Valid;
 none;
 submit data
202.144 C8 H11 O4 P CCc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XJN 1.7 Å NON-ENZYME: OTHER CYTOCHROME P450 CREJ IN COMPLEX WITH (4-ETHYLPHENYL) DIHYDRO PHOSPHATE CORYNEBACTERIUM GLUTAMICUM (STRAIN ATCDSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) CYTOCHROME P450 COMPLEX ELECTRON TRANSPORT
Ref.: SELECTIVE OXIDATION OF ALIPHATIC C-H BONDS IN ALKYL BY A CHEMOMIMETIC BIOCATALYTIC SYSTEM PROC. NATL. ACAD. SCI. V. 114 E5129 2017 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5GWE Kd = 62 uM GWM C7 H9 O4 P Cc1ccc(cc1....
2 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
50% Homology Family (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3A50 - VD3 C27 H44 O CC(C)CCC[C....
2 3A51 - VDY C27 H44 O2 C[C@H](CCC....
3 5FOI Kd = 1 nM MY8 C29 H49 N O6 CC[C@@H]1[....
4 5GWE Kd = 62 uM GWM C7 H9 O4 P Cc1ccc(cc1....
5 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
6 4OQR Kd = 29.3 uM 2UO C23 H34 O5 CC[C@H](C)....
7 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
8 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
9 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
10 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
11 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
12 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
13 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
14 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
15 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
16 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
17 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
18 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
19 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
20 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
21 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
22 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
23 2XBK Kd = 4 uM XBK C33 H47 N O12 C[C@@H]1CC....
24 6ZI7 - QR8 C20 H36 O6 C[C@H]1C[C....
25 6ZHZ - QR8 C20 H36 O6 C[C@H]1C[C....
26 6ZI3 - DEB C21 H38 O6 CC[C@@H]1[....
27 6M4P - F4O C40 H53 N O14 Cc1c2c(c3c....
28 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
29 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
30 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
31 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
32 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
33 1S1F - PIM C9 H8 N2 c1ccc(cc1)....
34 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
35 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
36 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
37 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
38 6GK6 Kd = 2.1 uM MYR C14 H28 O2 CCCCCCCCCC....
39 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
40 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
41 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
42 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
43 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
44 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
45 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
46 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
47 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
48 3WVS - RRM C32 H48 O7 CCCC[C@H]1....
49 6TO2 Kd = 20 nM NQ8 C19 H30 O C[C@@]12CC....
50 4J6C - STR C21 H30 O2 CC(=O)[C@H....
51 4JBT - ASD C19 H26 O2 C[C@]12CCC....
52 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
53 4J6D - TES C19 H28 O2 C[C@]12CC[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 88L; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 88L 1 1
2 BPM 0.628571 0.84375
3 GWM 0.527778 0.931035
4 PTR 0.478261 0.642857
5 HPS 0.432432 0.896552
Similar Ligands (3D)
Ligand no: 1; Ligand: 88L; Similar ligands found: 347
No: Ligand Similarity coefficient
1 UA5 0.9972
2 1FD 0.9741
3 4NP 0.9691
4 4NS 0.9546
5 4MB 0.9534
6 PNP 0.9495
7 657 0.9413
8 TYL 0.9411
9 54Z 0.9405
10 4HP 0.9379
11 BL0 0.9354
12 2QC 0.9348
13 M4S 0.9332
14 N4E 0.9324
15 RNO 0.9324
16 36Y 0.9303
17 5LA 0.9302
18 AZM 0.9300
19 F4K 0.9296
20 S0E 0.9296
21 CPZ 0.9292
22 AES 0.9289
23 MAJ 0.9288
24 0F3 0.9286
25 YI6 0.9285
26 SNO 0.9280
27 4JC 0.9279
28 2O8 0.9275
29 PH3 0.9266
30 3VS 0.9259
31 8NB 0.9254
32 MSR 0.9254
33 TYR 0.9253
34 AEG 0.9253
35 6KT 0.9224
36 4CM 0.9220
37 86L 0.9218
38 K4V 0.9209
39 KBZ 0.9204
40 4NZ 0.9203
41 HC4 0.9188
42 8U3 0.9186
43 EUE 0.9180
44 QIV 0.9174
45 MP5 0.9171
46 E4P 0.9167
47 2BX 0.9162
48 4I8 0.9158
49 TYE 0.9156
50 A5E 0.9154
51 P9E 0.9150
52 4JE 0.9149
53 ANN 0.9142
54 B85 0.9139
55 GO2 0.9138
56 I3E 0.9137
57 TSU 0.9136
58 OQC 0.9124
59 K82 0.9122
60 EVF 0.9122
61 3W8 0.9118
62 PNZ 0.9114
63 4BY 0.9113
64 UNJ 0.9113
65 1F1 0.9113
66 FBF 0.9103
67 5DS 0.9100
68 4J8 0.9100
69 JA5 0.9094
70 80G 0.9088
71 GVY 0.9088
72 DJN 0.9083
73 2FX 0.9082
74 9NB 0.9077
75 SDF 0.9075
76 NAG 0.9074
77 P81 0.9067
78 1OS 0.9066
79 AMS 0.9064
80 TMG 0.9063
81 3ZB 0.9062
82 SNU 0.9059
83 36E 0.9059
84 Z13 0.9055
85 XCG 0.9053
86 J6W 0.9052
87 A7H 0.9052
88 FHC 0.9050
89 4FA 0.9050
90 C1M 0.9045
91 7O4 0.9045
92 ST3 0.9043
93 AMH 0.9043
94 HHH 0.9042
95 A7N 0.9041
96 ZEC 0.9040
97 AAN 0.9039
98 DHY 0.9036
99 7MW 0.9032
100 RA7 0.9030
101 5RP 0.9030
102 Y3L 0.9030
103 0HN 0.9028
104 S24 0.9028
105 SYC 0.9026
106 C82 0.9024
107 JAH 0.9021
108 0HO 0.9021
109 BZ2 0.9017
110 AM4 0.9017
111 LO1 0.9015
112 6SD 0.9014
113 MZM 0.9012
114 QMP 0.9005
115 JAW 0.9004
116 3VX 0.8999
117 HNK 0.8995
118 BPN 0.8995
119 Y4L 0.8989
120 3C4 0.8988
121 E5X 0.8985
122 EYV 0.8984
123 DVQ 0.8981
124 ESX 0.8981
125 6NI 0.8980
126 SKF 0.8980
127 2ZM 0.8979
128 4BF 0.8978
129 YPN 0.8975
130 6NT 0.8973
131 PPN 0.8973
132 TGX 0.8971
133 ZYX 0.8968
134 VC3 0.8968
135 JB8 0.8968
136 4WL 0.8964
137 CFA 0.8963
138 PPT 0.8963
139 1Z6 0.8961
140 9R5 0.8957
141 YRL 0.8957
142 363 0.8950
143 JBZ 0.8949
144 IAC 0.8947
145 DTY 0.8943
146 SAN 0.8943
147 YIE 0.8942
148 AEF 0.8939
149 RES 0.8938
150 3A9 0.8938
151 6FZ 0.8932
152 JDN 0.8930
153 OHJ 0.8928
154 ENO 0.8928
155 E0O 0.8927
156 DDU 0.8926
157 HDH 0.8926
158 SWX 0.8922
159 AHC 0.8920
160 0A1 0.8919
161 94W 0.8918
162 5NI 0.8918
163 HPP 0.8917
164 A2G 0.8916
165 4NM 0.8916
166 EUH 0.8915
167 B41 0.8914
168 EPR 0.8913
169 ESP 0.8912
170 DEZ 0.8911
171 ISA 0.8911
172 0JD 0.8911
173 PFF 0.8908
174 GLY GLY GLY 0.8907
175 EE8 0.8905
176 TZF 0.8904
177 ICB 0.8902
178 F4E 0.8900
179 DER 0.8898
180 NGA 0.8894
181 1A5 0.8893
182 SG3 0.8890
183 A5P 0.8888
184 4TU 0.8885
185 L14 0.8885
186 FOM 0.8885
187 ABF 0.8878
188 IOS 0.8878
189 12T 0.8878
190 15N 0.8877
191 NFM 0.8877
192 L15 0.8874
193 4VY 0.8865
194 13P 0.8864
195 MS9 0.8862
196 3PG 0.8862
197 ATX 0.8860
198 0NX 0.8859
199 1SA 0.8859
200 3XR 0.8858
201 HXY 0.8857
202 4CF 0.8854
203 RBJ 0.8854
204 BPW 0.8853
205 1PS 0.8852
206 5DL 0.8851
207 IPE 0.8850
208 HNL 0.8848
209 OTR 0.8848
210 STX 0.8847
211 CXH 0.8847
212 SEP 0.8847
213 3W3 0.8846
214 ALX 0.8845
215 PLP 0.8845
216 EN1 0.8844
217 36M 0.8844
218 HNT 0.8843
219 MQG 0.8842
220 3W6 0.8840
221 1X4 0.8839
222 IC9 0.8839
223 FBS 0.8839
224 PHE 0.8837
225 CSN 0.8837
226 TYC 0.8837
227 5SP 0.8837
228 LDP 0.8836
229 OW7 0.8833
230 NOK 0.8832
231 PMF 0.8826
232 NDG 0.8826
233 4AF 0.8823
234 HNH 0.8823
235 9BF 0.8822
236 DZA 0.8819
237 CWJ 0.8817
238 5TT 0.8812
239 54E 0.8811
240 492 0.8811
241 9VQ 0.8807
242 G3H 0.8807
243 SSC 0.8803
244 S0W 0.8802
245 LR8 0.8799
246 PHI 0.8799
247 7N8 0.8799
248 PO6 0.8796
249 PGH 0.8796
250 4SX 0.8795
251 92G 0.8793
252 6ZX 0.8789
253 LTT 0.8786
254 N2I 0.8781
255 DXP 0.8780
256 MTL 0.8780
257 RP3 0.8777
258 TCA 0.8773
259 4BL 0.8771
260 N91 0.8771
261 5LD 0.8766
262 259 0.8763
263 KTJ 0.8762
264 SYE 0.8761
265 4NB 0.8760
266 HSX 0.8755
267 ODO 0.8754
268 PZM 0.8753
269 5OO 0.8753
270 EQW 0.8750
271 YF3 0.8750
272 YOF 0.8745
273 IS2 0.8744
274 IBP 0.8742
275 R5P 0.8741
276 R52 0.8741
277 HWD 0.8740
278 FTV 0.8738
279 RP5 0.8730
280 LLH 0.8729
281 LNR 0.8724
282 ZON 0.8722
283 CS2 0.8722
284 BNX 0.8722
285 HJ7 0.8712
286 3QM 0.8710
287 DAH 0.8708
288 FK8 0.8707
289 GZQ 0.8707
290 KDG 0.8706
291 5WZ 0.8698
292 42J 0.8695
293 795 0.8695
294 IOP 0.8692
295 9FH 0.8691
296 GT4 0.8690
297 HG3 0.8689
298 2HU 0.8689
299 3VQ 0.8686
300 IYR 0.8686
301 SN4 0.8686
302 RCV 0.8682
303 BQ2 0.8681
304 K7M 0.8679
305 1OU 0.8679
306 GCO 0.8674
307 A98 0.8671
308 5O6 0.8669
309 F90 0.8669
310 AAS 0.8669
311 PHU 0.8668
312 PQM 0.8668
313 DPN 0.8667
314 FUD 0.8664
315 DHR 0.8660
316 TSR 0.8656
317 8D6 0.8655
318 NY4 0.8654
319 4FP 0.8653
320 BCH 0.8647
321 VD9 0.8646
322 E1T 0.8643
323 URS 0.8639
324 B40 0.8638
325 CXP 0.8625
326 N1E 0.8616
327 9GB 0.8616
328 R1P 0.8610
329 FF3 0.8606
330 7FU 0.8604
331 8V8 0.8600
332 HHT 0.8593
333 A7Q 0.8593
334 2HC 0.8586
335 LXP 0.8581
336 F98 0.8580
337 S7A 0.8578
338 2UB 0.8574
339 M1T 0.8564
340 PA5 0.8558
341 THU 0.8549
342 QBP 0.8548
343 NFA 0.8545
344 LDC 0.8543
345 QME 0.8538
346 LGT 0.8536
347 HNM 0.8534
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5XJN; Ligand: 88L; 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: 5xjn.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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