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Receptor
PDB id Resolution Class Description Source Keywords
4UBS 2.2 Å EC: 1.14.15.11 THE CRYSTAL STRUCTURE OF CYTOCHROME P450 105D7 FROM STREPTOM AVERMITILIS IN COMPLEX WITH DICLOFENAC STREPTOMYCES AVERMITILIS MA-4680 = NBRORGANISM_TAXID: 227882 CYTOCHROME P450 DICLOFENAC HYDROXYLATION OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR THE 4'-HYDROXYLATION OF DICLOF MICROBIAL CYTOCHROME P450 MONOOXYGENASE. APPL.MICROBIOL.BIOTECHNOL. V. 99 3081 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGE A:508;
A:504;
A:507;
A:505;
A:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
PEG A:512;
A:516;
A:510;
A:511;
A:509;
A:519;
A:514;
A:517;
A:515;
A:518;
A:522;
A:521;
A:520;
A:513;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
PO4 A:523;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
DIF A:503;
A:502;
Valid;
Valid;
none;
none;
Kd = 65 uM
296.149 C14 H11 Cl2 N O2 c1ccc...
HEM A:501;
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
4UBS 2.2 Å EC: 1.14.15.11 THE CRYSTAL STRUCTURE OF CYTOCHROME P450 105D7 FROM STREPTOM AVERMITILIS IN COMPLEX WITH DICLOFENAC STREPTOMYCES AVERMITILIS MA-4680 = NBRORGANISM_TAXID: 227882 CYTOCHROME P450 DICLOFENAC HYDROXYLATION OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR THE 4'-HYDROXYLATION OF DICLOF MICROBIAL CYTOCHROME P450 MONOOXYGENASE. APPL.MICROBIOL.BIOTECHNOL. V. 99 3081 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 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 4J6C - STR C21 H30 O2 CC(=O)[C@H....
6 4JBT - ASD C19 H26 O2 C[C@]12CCC....
7 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
8 4J6D - TES C19 H28 O2 C[C@]12CC[....
9 5XJN - 88L C8 H11 O4 P CCc1ccc(cc....
10 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
11 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
12 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
13 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
14 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
15 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
16 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
17 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
18 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
19 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
20 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
21 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
22 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
23 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
24 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
25 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
26 2XBK Kd = 4 uM XBK C33 H47 N O12 C[C@@H]1CC....
27 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
28 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
29 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
30 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
31 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
32 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
33 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
34 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
35 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
36 6GK6 Kd = 2.1 uM MYR C14 H28 O2 CCCCCCCCCC....
37 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
38 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
39 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
40 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
41 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
42 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
43 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
44 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
45 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
46 3WVS - RRM C32 H48 O7 CCCC[C@H]1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DIF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DIF 1 1
2 LUR 0.411765 0.882353
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UBS; Ligand: DIF; Similar sites found with APoc: 217
This union binding pocket(no: 1) in the query (biounit: 4ubs.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3KP6 SAL None
2 3OGN 3OG None
3 2AIB ERG None
4 5LLT DND 0.938967
5 4JD3 PLM 1.41643
6 1RPN NDP 1.49254
7 3W54 RNB 1.51976
8 1V35 NAI 1.51976
9 1WNB BTL 1.52672
10 5X8Q 82R 1.55039
11 5N5U 7N8 1.59236
12 6EJI UD2 1.60858
13 1OJ7 NZQ 1.78117
14 1HG4 LPP 1.79211
15 4B1V LAB 1.8617
16 2RH1 CLR 2.03562
17 2RH1 CAU 2.03562
18 4MOB COA 2.10843
19 2AEL SAZ 2.13904
20 5W7B MYR 2.29008
21 1R5L VIV 2.29008
22 4CYI ATP 2.29008
23 4KVL PLM 2.29008
24 1VR0 3SL 2.29008
25 3UYK 0CX 2.32558
26 3CEV ARG 2.34114
27 3ER9 3AT 2.3569
28 5V3Y 5V8 2.44755
29 5QB1 F1C 2.46914
30 1I1D 16G 2.48447
31 4I6G FAD 2.54453
32 1Q9I FAD 2.54453
33 1Q9I TEO 2.54453
34 3FRQ ERY 2.5641
35 1NYT NAP 2.58303
36 4LA7 A1O 2.59067
37 5HCN DAO 2.68199
38 5HCV 60R 2.72374
39 4O1Z MXM 2.79898
40 2UXI G50 2.85714
41 1DQE BOM 2.91971
42 1JG3 ADN 2.97872
43 4J7Q B7N 3.003
44 6AYI C3G 3.01508
45 3RO7 TDR 3.01887
46 5OSW DIU 3.05344
47 5V49 8WA 3.05344
48 5OSW AE4 3.05344
49 4ZW9 BGC 3.05344
50 4ZW9 GLC 3.05344
51 3P5P A3C 3.05344
52 3B8X G4M 3.07692
53 4OAR 2S0 3.10078
54 1YOK P6L 3.125
55 3ZLR X0B 3.16456
56 5A8E XTK 3.1746
57 1ZDU P3A 3.26531
58 5EY0 GTP 3.28467
59 6FX0 E9T 3.30789
60 5ZYN FAD 3.30789
61 3NRR D16 3.30789
62 5APK 76E 3.30789
63 3HUJ AGH 3.34928
64 4WX0 HXD 3.42205
65 1NRL SRL 3.48101
66 6AD9 KK4 3.48432
67 3G5D 1N1 3.4965
68 2YC5 6BC 3.50877
69 2HFP NSI 3.5461
70 6CAY ERG 3.5503
71 2GSU AMP 3.56234
72 2Q8G AZX 3.56234
73 3P9C SAH 3.57143
74 4Q9M FPP 3.65854
75 4Q9M 2ZW 3.65854
76 4XF6 ADP 3.663
77 4XF6 LIP 3.663
78 4XF6 INS 3.663
79 4IEN COA 3.68098
80 3GZ9 D32 3.71747
81 3JRS A8S 3.81679
82 3KDJ A8S 3.81679
83 6DIO NAD 3.81679
84 4WO4 JLS 3.86473
85 3GKJ HC3 3.87931
86 6BYM HC3 3.94089
87 3I54 CMP 4.01606
88 1FP1 HCC 4.03226
89 3VRV YSD 4.05904
90 6GL8 F3Q 4.06977
91 5ABH YWN 4.07125
92 5ABF XRJ 4.07125
93 3E8T UQ8 4.09091
94 3GGO NAI 4.14013
95 3GGO ENO 4.14013
96 4DOL PLM 4.14747
97 1XON PIL 4.29799
98 3W9K MYR 4.31655
99 3LN0 52B 4.3257
100 5IF4 6AK 4.40252
101 2QZZ NAP 4.40252
102 5CXI 5TW 4.4335
103 1BWO LPC 4.44444
104 3IPQ 965 4.59364
105 4M69 ANP 4.59364
106 1DUB CAA 4.5977
107 1T27 PCW 4.79705
108 4V1T ADP 4.83461
109 3FAL LO2 4.88722
110 4QJR PIZ 4.89796
111 2IGA XX2 4.93151
112 1ZDT PEF 4.97925
113 1RTW MP5 5
114 4U82 FPS 5.07812
115 2CE7 ADP 5.08906
116 4DJA FAD 5.08906
117 4DJA DLZ 5.08906
118 4COL DTP 5.08906
119 1VJ7 GPX 5.08906
120 5MTE BB2 5.10949
121 1XVB BHL 5.29412
122 1VLJ NAP 5.34351
123 1NWW HPN 5.36913
124 5FVJ ACO 5.42169
125 5N7O 69Y 5.42986
126 3WCA FPS 5.47945
127 4MG7 27H 5.4902
128 5LX9 OLB 5.53746
129 3OKI OKI 5.5794
130 4DM8 REA 5.61798
131 1XAP TTB 5.61798
132 3KMR EQN 5.6391
133 5ICK FEZ 5.67686
134 5IXK 6EW 5.70175
135 4WT2 3UD 5.71429
136 4EMV 0R9 5.75221
137 4OIV XX9 5.75221
138 1WS1 BB2 5.76923
139 1YP0 PEF 5.85774
140 4O08 PO6 5.919
141 3KFC 61X 5.92885
142 5AAV GW5 5.95238
143 3X27 TRP 5.97015
144 5MW4 5JU 5.98802
145 3G5K BB2 6.01093
146 5YAP NAI 6.05263
147 5YAP 8S0 6.05263
148 4DK7 0KS 6.07287
149 3GYT DL4 6.14754
150 1ZGA HMK 6.16247
151 4XVX P33 FDA 6.16967
152 4OAS 2SW 6.25
153 1QFT HSM 6.28571
154 4MRV HGD 6.36132
155 4MRP GSH 6.36132
156 1DKF BMS 6.38298
157 1DKF OLA 6.38298
158 1SFF IK2 6.87023
159 4V1F BQ1 6.97674
160 3BQD DAY 7.05882
161 3QUZ QUV 7.07071
162 4WVO 3UZ 7.18232
163 6BMS PLM 7.62463
164 5V13 JH3 7.63889
165 1MV8 NAD 8.14249
166 5X3R 7Y3 8.29268
167 4ZBR NPS 8.39695
168 5GUE GGS 8.45921
169 4V2O CLQ 8.53659
170 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 8.55263
171 2R40 EPH 8.74525
172 2FTB OLA 8.8
173 1OQC FAD 8.8
174 5CSD ACD 8.80503
175 4KBS PX2 8.83721
176 4PGK Y69 9.42623
177 3KYQ DPV 9.54774
178 2A1L PCW 9.62963
179 1U72 NDP 9.67742
180 1U72 MTX 9.67742
181 1JUV NDP 9.84456
182 2XXP DSL 9.92366
183 4XB4 45D 10.5263
184 2QTR NXX 10.582
185 3BZ3 YAM 10.8696
186 4DR9 BB2 10.9375
187 3T50 FMN 10.9375
188 3COW 52H 10.9635
189 4YHQ G10 11.1111
190 1NU4 MLA 11.3402
191 3MBG FAD 11.5108
192 4V24 GYR 11.5903
193 2QO4 CHD 11.9048
194 5EP2 AZU 12.5
195 1TW4 CHD 12.8
196 3N9Y CLR 12.9771
197 3MZS HC9 12.9771
198 4MNS 2AX 13.2075
199 3NA0 2DC 13.2353
200 3O55 FAD 13.6
201 4EI7 GDP 15.6812
202 3TL1 JRO 15.7233
203 2HI4 BHF 17.8117
204 6FS8 E4Z 19.0244
205 1ZOA 140 21.6285
206 4NKW PLO 22.3919
207 3ZCB ATP 22.5806
208 2DYR PGV 27.0588
209 5ZCO PGV 27.0588
210 2DYS PGV 27.0588
211 5Z84 PGV 27.0588
212 4RQL SNE 28.7532
213 1N6B DMZ 31.2977
214 2X5W K2B 35.8779
215 2YOO K2B 40.7125
216 3MDV CL6 41.2214
217 5L92 C0R 49.8728
Pocket No.: 2; Query (leader) PDB : 4UBS; Ligand: DIF; Similar sites found with APoc: 128
This union binding pocket(no: 2) in the query (biounit: 4ubs.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 6AU6 GDP 1.06101
2 5O96 SAM 1.22449
3 5J6A P46 1.27226
4 1IYK MYA 1.27551
5 6ALW BNV 1.52672
6 6ALW BMJ 1.52672
7 3GEG NAD 1.61943
8 4Y30 49L 1.7094
9 4Y30 SAH 1.7094
10 4LS7 1X9 1.78117
11 2J3M ATP 1.78117
12 4K38 SAM 1.89189
13 3QXY SAM 2.03562
14 1LVK MNT BEF 2.03562
15 4C2X NHW 2.03562
16 6F3M NAD 2.03562
17 3GFZ C2E 2.03562
18 3VCY UD1 2.03562
19 2YNC YNC 2.08333
20 5M1T C2E 2.13523
21 5WA0 MSS 2.19178
22 1M7Y PPG 2.29008
23 4NS3 NAD 2.29008
24 5DWQ SFG 2.29226
25 5DX1 SFG 2.29226
26 5DX8 SFG 2.29226
27 5DX0 SFG 2.29226
28 5DXA SFG 2.29226
29 3OFK SAH 2.31481
30 3KRU FMN 2.33236
31 3N3T C2E 2.38095
32 2BLE 5GP 2.45232
33 1F3L SAH 2.49221
34 2Z3Y F2N 2.54453
35 4BQH 9VU 2.54453
36 3RHJ NAP 2.54453
37 1NVM NAD 2.5641
38 6CQF F97 2.6936
39 3HVJ 705 2.71493
40 3KJS NAP 2.79898
41 2C6Q IMP 2.849
42 2C6Q NDP 2.849
43 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 2.88462
44 3NW7 LGV 2.9316
45 4PJT 2YQ 2.97297
46 5H5F SAM 2.99145
47 3KRB NAP 2.99401
48 3EMY IVA VAL VAL STA ALA STA 3.03951
49 4UWJ 7L5 3.05344
50 4UWJ MYA 3.05344
51 4K26 SFF 3.26087
52 2GU8 796 3.2641
53 5L2M 6ZY 3.30789
54 4B3J COA 3.30789
55 2CM4 RCL 3.33333
56 2NU8 COA 3.47222
57 3CH6 311 3.4965
58 3CH6 NAP 3.4965
59 3E1T FAD 3.56234
60 3OYZ ACO 3.56234
61 5AX9 4KT 3.57143
62 1OD6 PNS 3.75
63 4I3V NAD 3.81679
64 4AF0 IMP 3.81679
65 2PHN GDP 3.93701
66 1PVN MZP 3.98936
67 2WME NAP 4.07125
68 2WOX NDP 4.07125
69 1GPE FAD 4.07125
70 2Y5D NAP 4.11985
71 4IXH IMP 4.15512
72 1IID NHM 4.3257
73 1KYV RBF 4.40252
74 1M4I KAN 4.41989
75 1M4I COA 4.41989
76 1M4I PAP 4.41989
77 5W7M SAH 4.48718
78 1D6H COA 4.65116
79 1HDC CBO 4.72441
80 1KY8 NAP 4.83461
81 4EIL NDP 4.83461
82 3KJD 78P 4.8913
83 1XSE NDP 5.08475
84 4XV1 904 5.13699
85 5KVA SAM 5.39568
86 5JCA NDP 5.59796
87 2C94 TSF 5.625
88 3QLM PLM 5.64516
89 6C1S EFV 5.85242
90 1PN0 IPH 5.85242
91 3CTY FAD 6.26959
92 4Z87 5GP 6.36132
93 3THR C2F 6.48464
94 5A5W GUO 6.71937
95 4MSG 2C6 6.91244
96 5MU6 MYA 7.16113
97 5MU6 KFK 7.16113
98 3FC4 EDO 7.37913
99 5FI4 5XV 7.43034
100 2ZFZ ARG 7.59494
101 4O4K 2PK 7.7381
102 4NAT 2W5 8.125
103 4NAT ADP 8.125
104 2VVL FAD 8.39695
105 2P3C 3TL 9.09091
106 4PO2 ASN ARG LEU LEU LEU THR GLY 9.3617
107 4PW9 MSS 9.43396
108 3RG9 WRA 9.58333
109 3RG9 NDP 9.58333
110 4EZW ASN ARG LEU LEU LEU THR GLY 9.58904
111 3TW1 AHN 10.1266
112 1NF3 GNP 10.1562
113 2GJ5 VD3 10.4938
114 5UQW GDP 11.1111
115 4XRZ SI6 16.285
116 1KJ8 ATP 16.3683
117 1KJ8 GAR 16.3683
118 6M7X JD7 16.7939
119 2FDW D3G 19.3384
120 5GK9 ACO 20
121 4ZE0 VOR 21.1196
122 3UA1 08Y 25.9542
123 5D3U TRP 38.4224
124 3LXI CAM 40.7125
125 2XFH CL6 42.7481
126 2Z3U CRR 45.2926
127 3R9C ECL 45.8015
128 5L92 MLA 49.8728
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