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 (53)
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 4J6C - STR C21 H30 O2 CC(=O)[C@H....
5 4JBT - ASD C19 H26 O2 C[C@]12CCC....
6 4J6B - PLO C21 H32 O2 CC(=O)[C@H....
7 4J6D - TES C19 H28 O2 C[C@]12CC[....
8 4UBS Kd = 65 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
9 5L1W Kd = 31 uM 7PF C15 H18 O5 CC1(C[C@H]....
10 5L1O Kd = 7.2 uM 7PF C15 H18 O5 CC1(C[C@H]....
11 5L1U Kd = 340 uM 7PF C15 H18 O5 CC1(C[C@H]....
12 5L1S Kd = 160 uM 7PF C15 H18 O5 CC1(C[C@H]....
13 5L1V Kd = 43 uM 7PF C15 H18 O5 CC1(C[C@H]....
14 5L1Q Kd = 170 uM 7DF C15 H20 O5 CC1(C[C@H]....
15 5L1P - 7PT C15 H16 O5 C[C@H]1[C@....
16 2NZ5 Kd = 10.5 uM 226 C10 H8 O5 c1c(cc(c2c....
17 3ABA - FLI C35 H58 O9 CCCCCC[C@@....
18 5IT1 - 2OH C15 H16 O2 CC(C)(c1cc....
19 2C7X - NRB C28 H47 N O7 CC[C@@H]1[....
20 2C6H - PXI C25 H43 N O6 CC[C@@H]1[....
21 2CD8 - PXI C25 H43 N O6 CC[C@@H]1[....
22 2WI9 Kd = 309 uM 1D2 C20 H39 N O3 C[C@@H]1C[....
23 2VZM Kd = 171.9 uM NRB C28 H47 N O7 CC[C@@H]1[....
24 4B7S Kd = 81 uM QLE C22 H37 N O5 CC[C@@H]1[....
25 3ZK5 Kd = 118 uM Z18 C21 H35 N O5 CC[C@@H]1[....
26 5X7E - 7ZU C28 H44 O3 C[C@H](/C=....
27 2ZBZ - VDX C27 H44 O3 C[C@H](CCC....
28 3CV9 - VDX C27 H44 O3 C[C@H](CCC....
29 2XBK Kd = 4 uM XBK C33 H47 N O12 C[C@@H]1CC....
30 1EUP - ASD C19 H26 O2 C[C@]12CCC....
31 1EGY - 9AP C14 H11 N c1ccc2c(c1....
32 1JIP - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
33 1Z8Q - DEB C21 H38 O6 CC[C@@H]1[....
34 1Z8P - DEB C21 H38 O6 CC[C@@H]1[....
35 1JIN - KTN C26 H28 Cl2 N4 O4 CC(=O)N1CC....
36 1JIO - DEB C21 H38 O6 CC[C@@H]1[....
37 1Z8O - DEB C21 H38 O6 CC[C@@H]1[....
38 1S1F - PIM C9 H8 N2 c1ccc(cc1)....
39 2D09 Kd = 7.3 uM FLV C10 H6 O5 c1c(cc(c2c....
40 1T93 - FLV C10 H6 O5 c1c(cc(c2c....
41 2D0E Kd = 43 uM NQ C10 H6 O3 c1ccc2c(c1....
42 1XQD Kd = 0.07 mM DND C21 H27 N6 O15 P2 c1cc(c[n+]....
43 5L92 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
44 5L91 Kd = 91 uM C0R C21 H30 O4 C[C@]12CCC....
45 5L94 Kd = 105 uM TES C19 H28 O2 C[C@]12CC[....
46 4AW3 - MYV C37 H61 N O12 CC[C@@H]1[....
47 2Y5N - MYV C37 H61 N O12 CC[C@@H]1[....
48 3ZSN - MIV C37 H61 N O11 CC[C@@H]1[....
49 2Y98 - MIV C37 H61 N O11 CC[C@@H]1[....
50 2Y5Z - ZM3 C36 H59 N O11 CC[C@@H]1[....
51 2YCA - ZM3 C36 H59 N O11 CC[C@@H]1[....
52 2Y46 - MIV C37 H61 N O11 CC[C@@H]1[....
53 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: 110
This union binding pocket(no: 1) in the query (biounit: 4ubs.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LLT DND 0.01078 0.43854 0.938967
2 5X8Q 82R 0.004101 0.45351 1.55039
3 1OJ7 NZQ 0.01811 0.42807 1.78117
4 1HG4 LPP 0.03703 0.40166 1.79211
5 5D59 78M 0.02333 0.43623 2.03562
6 2RH1 CLR 0.01105 0.42825 2.03562
7 2RH1 CAU 0.01706 0.40871 2.03562
8 4MOB COA 0.03775 0.40497 2.10843
9 2AEL SAZ 0.006676 0.42773 2.13904
10 1R5L VIV 0.02666 0.40886 2.29008
11 3UYK 0CX 0.04779 0.41046 2.32558
12 3CEV ARG 0.008242 0.41951 2.34114
13 3ER9 3AT 0.01339 0.40831 2.3569
14 5V3Y 5V8 0.02112 0.40231 2.44755
15 1Q9I TEO 0.04645 0.41707 2.54453
16 3FRQ ERY 0.001974 0.4653 2.5641
17 5HCN DAO 0.005397 0.41788 2.68199
18 4J7Q B7N 0.03448 0.40137 3.003
19 5V49 8WA 0.02632 0.41863 3.05344
20 4ZW9 BGC 0.01637 0.41087 3.05344
21 4ZW9 GLC 0.01637 0.41087 3.05344
22 3P5P A3C 0.01979 0.41004 3.05344
23 4OAR 2S0 0.02004 0.40769 3.10078
24 1YOK P6L 0.01101 0.44094 3.125
25 5A8E XTK 0.03643 0.40084 3.1746
26 1ZDU P3A 0.036 0.4005 3.26531
27 5APK 76E 0.03741 0.40185 3.30789
28 3HUJ AGH 0.04507 0.41504 3.34928
29 5C4L SIS 0.04913 0.40194 3.42679
30 3G5D 1N1 0.04307 0.41672 3.4965
31 2GSU AMP 0.01226 0.42007 3.56234
32 3P9C SAH 0.03742 0.40977 3.57143
33 3JRS A8S 0.01127 0.42193 3.81679
34 3KDJ A8S 0.02178 0.40685 3.81679
35 3GKJ HC3 0.0133 0.41897 3.87931
36 3I54 CMP 0.01929 0.40171 4.01606
37 5BYZ 4WE 0.04073 0.41093 4.02299
38 1FP1 HCC 0.0188 0.40451 4.03226
39 3VRV YSD 0.0242 0.42597 4.05904
40 5VQ4 ICS 0.01675 0.42042 4.07125
41 3E8T UQ8 0.0481 0.41431 4.09091
42 3P0K FAD 0.02869 0.40251 4.13534
43 3GGO ENO 0.04427 0.40907 4.14013
44 3GGO NAI 0.04427 0.40907 4.14013
45 3LN0 52B 0.03242 0.41548 4.3257
46 5GIC DLC 0.03707 0.40013 4.4
47 5IF4 6AK 0.01969 0.41955 4.40252
48 2QZZ NAP 0.04868 0.40717 4.40252
49 5CXI 5TW 0.003371 0.44492 4.4335
50 1BWO LPC 0.003991 0.43885 4.44444
51 4M69 ANP 0.01727 0.41136 4.59364
52 1T27 PCW 0.02086 0.43452 4.79705
53 3FAL LO2 0.01228 0.43227 4.88722
54 2IGA XX2 0.01984 0.40903 4.93151
55 1ZDT PEF 0.03271 0.40535 4.97925
56 4U82 FPS 0.02025 0.40559 5.07812
57 2CE7 ADP 0.003898 0.44611 5.08906
58 1VJ7 GPX 0.005429 0.41294 5.08906
59 4COL DTP 0.02001 0.40819 5.08906
60 5L2J 70E 0.01323 0.45283 5.33333
61 5L2J 6UL 0.01263 0.45283 5.33333
62 5FVJ ACO 0.03519 0.40485 5.42169
63 3WCA FPS 0.02314 0.41583 5.47945
64 4MG7 27H 0.01663 0.40739 5.4902
65 4DM8 REA 0.01264 0.41897 5.61798
66 1XAP TTB 0.03187 0.40083 5.61798
67 5IXK 6EW 0.005598 0.43997 5.70175
68 4WT2 3UD 0.009188 0.44531 5.71429
69 4OIV XX9 0.03591 0.41099 5.75221
70 4ZOM 4Q3 0.01938 0.41498 5.77778
71 1YP0 PEF 0.008361 0.43239 5.85774
72 3KFC 61X 0.03086 0.41341 5.92885
73 5AAV GW5 0.03006 0.42701 5.95238
74 5MW4 5JU 0.009606 0.43757 5.98802
75 3GYT DL4 0.03184 0.40153 6.14754
76 4XVX P33 FDA 0.03232 0.4124 6.16967
77 4MRV HGD 0.00977 0.41977 6.36132
78 4MRP GSH 0.001514 0.41588 6.36132
79 1DKF BMS 0.02201 0.41341 6.38298
80 1DKF OLA 0.01601 0.40693 6.38298
81 3BQD DAY 0.03396 0.40033 7.05882
82 1MV8 NAD 0.02835 0.4041 8.14249
83 4XBT FLC 0.008228 0.42348 8.3871
84 4XBT 3ZQ 0.01588 0.4044 8.3871
85 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.01854 0.42257 8.55263
86 5CSD ACD 0.0352 0.41191 8.80503
87 2A1L PCW 0.01969 0.43152 9.62963
88 1U72 NDP 0.043 0.4198 9.67742
89 1JUV NDP 0.0166 0.42253 9.84456
90 4XB4 45D 0.02519 0.4108 10.5263
91 4YHQ G10 0.01218 0.43697 11.1111
92 3MBG FAD 0.01106 0.42615 11.5108
93 4V24 GYR 0.01543 0.42642 11.5903
94 2QO4 CHD 0.03452 0.40637 11.9048
95 5EP2 AZU 0.004211 0.44847 12.5
96 1TW4 CHD 0.0008183 0.47781 12.8
97 3N9Y CLR 0.008102 0.4242 12.9771
98 3MZS HC9 0.008874 0.42394 12.9771
99 4MNS 2AX 0.04009 0.41934 13.2075
100 3NA0 2DC 0.01019 0.41783 13.2353
101 3O55 FAD 0.0108 0.42785 13.6
102 4XRZ SI6 0.01889 0.41288 16.285
103 1ZOA 140 0.03034 0.41267 21.6285
104 4NKW PLO 0.02721 0.40696 22.3919
105 3ZCB ATP 0.0231 0.40659 22.5806
106 2DYR PGV 0.01596 0.43761 27.0588
107 4RQL SNE 0.002013 0.45016 28.7532
108 1N6B DMZ 0.01406 0.41666 31.2977
109 2WH8 II2 0.002342 0.45058 36.6412
110 3MDV CL6 0.004482 0.45372 41.2214
Pocket No.: 2; Query (leader) PDB : 4UBS; Ligand: DIF; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ubs.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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