Receptor
PDB id Resolution Class Description Source Keywords
4UR0 1.8 Å EC: 1.97.1.8 CRYSTAL STRUCTURE OF THE PCE REDUCTIVE DEHALOGENASE FROM S. MULTIVORANS IN COMPLEX WITH TRICHLOROETHENE SULFUROSPIRILLUM MULTIVORANS OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR ORGANOHALIDE RESPIRATION. SCIENCE V. 346 455 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SF4 B:501;
A:502;
A:501;
B:502;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
351.64 Fe4 S4 [S]12...
GOL A:514;
A:513;
A:519;
B:514;
A:518;
A:517;
B:513;
A:515;
A:516;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
BVQ A:503;
B:503;
 Invalid;
Invalid;
 none;
none;
 submit data
1305.27 C57 H82 Co N16 O14 P CC1=C...
TCV B:505;
 Valid;
 none;
 submit data
131.388 C2 H Cl3 C(=C(...
BEN A:511;
 Invalid;
 none;
 submit data
120.152 C7 H8 N2 [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5M90 1.6 Å EC: 1.97.1.8 PCE REDUCTIVE DEHALOGENASE FROM S. MULTIVORANS IN COMPLEX WI TRIFLUOROPHENOL SULFUROSPIRILLUM MULTIVORANS DSM 12446ORGANISM_TAXID: 1150621 ORGANOHALIDE RESPIRATION ANAEROBIC CRYSTALLISATION COBALAMINOXIDOREDUCTASE
Ref.: COBAMIDE-MEDIATED ENZYMATIC REDUCTIVE DEHALOGENATIO LONG-RANGE ELECTRON TRANSFER. NAT COMMUN V. 8 15858 2017
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M92 - Y8I C6 H4 Br2 O c1cc(c(cc1....
2 5M8X - TC7 C6 H3 Cl3 O c1c(c(cc(c....
3 4UR0 - TCV C2 H Cl3 C(=C(Cl)Cl....
4 5MAA - B3R C6 H5 Br O c1cc(cc(c1....
5 5MA1 - T6C C6 H3 Cl3 O c1c(cc(c(c....
6 5M8Y - 3CH C6 H5 Cl O c1cc(cc(c1....
7 5M2G - TBP C6 H3 Br3 O c1c(cc(c(c....
8 5MA0 - DUB C6 H4 Cl2 O c1cc(c(c(c....
9 5M8W - 4CH C6 H5 Cl O c1cc(ccc1O....
10 5M8Z - ZTN C6 H4 F2 O c1cc(c(c(c....
11 4UR1 - CB0 C2 H2 Br2 C(=CBr)Br
12 5M90 - JIF C6 H3 F3 O c1c(cc(c(c....
13 5MA2 - IOL C6 H5 I O c1cc(ccc1O....
14 5M8U - BML C6 H5 Br O c1cc(ccc1O....
15 5M91 - 94N C6 H4 Br2 O c1cc(c(c(c....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M92 - Y8I C6 H4 Br2 O c1cc(c(cc1....
2 5M8X - TC7 C6 H3 Cl3 O c1c(c(cc(c....
3 4UR0 - TCV C2 H Cl3 C(=C(Cl)Cl....
4 5MAA - B3R C6 H5 Br O c1cc(cc(c1....
5 5MA1 - T6C C6 H3 Cl3 O c1c(cc(c(c....
6 5M8Y - 3CH C6 H5 Cl O c1cc(cc(c1....
7 5M2G - TBP C6 H3 Br3 O c1c(cc(c(c....
8 5MA0 - DUB C6 H4 Cl2 O c1cc(c(c(c....
9 5M8W - 4CH C6 H5 Cl O c1cc(ccc1O....
10 5M8Z - ZTN C6 H4 F2 O c1cc(c(c(c....
11 4UR1 - CB0 C2 H2 Br2 C(=CBr)Br
12 5M90 - JIF C6 H3 F3 O c1c(cc(c(c....
13 5MA2 - IOL C6 H5 I O c1cc(ccc1O....
14 5M8U - BML C6 H5 Br O c1cc(ccc1O....
15 5M91 - 94N C6 H4 Br2 O c1cc(c(c(c....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M92 - Y8I C6 H4 Br2 O c1cc(c(cc1....
2 5M8X - TC7 C6 H3 Cl3 O c1c(c(cc(c....
3 4UR0 - TCV C2 H Cl3 C(=C(Cl)Cl....
4 5MAA - B3R C6 H5 Br O c1cc(cc(c1....
5 5MA1 - T6C C6 H3 Cl3 O c1c(cc(c(c....
6 5M8Y - 3CH C6 H5 Cl O c1cc(cc(c1....
7 5M2G - TBP C6 H3 Br3 O c1c(cc(c(c....
8 5MA0 - DUB C6 H4 Cl2 O c1cc(c(c(c....
9 5M8W - 4CH C6 H5 Cl O c1cc(ccc1O....
10 5M8Z - ZTN C6 H4 F2 O c1cc(c(c(c....
11 4UR1 - CB0 C2 H2 Br2 C(=CBr)Br
12 5M90 - JIF C6 H3 F3 O c1c(cc(c(c....
13 5MA2 - IOL C6 H5 I O c1cc(ccc1O....
14 5M8U - BML C6 H5 Br O c1cc(ccc1O....
15 5M91 - 94N C6 H4 Br2 O c1cc(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TCV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TCV 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: TCV; Similar ligands found: 164
No: Ligand Similarity coefficient
1 1BP 0.9952
2 61G 0.9923
3 F3V 0.9902
4 BRP 0.9895
5 CP2 0.9891
6 TSZ 0.9874
7 ALA 0.9855
8 2A1 0.9854
9 ATO 0.9850
10 HAE 0.9819
11 MGX 0.9816
12 NMU 0.9807
13 HVB 0.9766
14 F50 0.9762
15 FAH 0.9751
16 PPI 0.9745
17 GLV 0.9734
18 AKR 0.9730
19 J3K 0.9730
20 AGU 0.9724
21 GOA 0.9705
22 GLY 0.9704
23 NIE 0.9681
24 NHY 0.9679
25 R3W 0.9638
26 3GR 0.9594
27 CYS 0.9567
28 BXA 0.9510
29 GOL 0.9495
30 MEU 0.9491
31 MMU 0.9480
32 73M 0.9461
33 2A3 0.9460
34 ABA 0.9440
35 2HA 0.9378
36 D2P 0.9378
37 AF3 0.9343
38 PXO 0.9317
39 GXV 0.9307
40 CPT 0.9295
41 NIS 0.9289
42 BUA 0.9285
43 ALF 0.9283
44 3BB 0.9264
45 3MT 0.9249
46 SEY 0.9249
47 PYR 0.9231
48 5Y9 0.9228
49 DAL 0.9217
50 KCS 0.9209
51 PYM 0.9209
52 VN4 0.9205
53 OXM 0.9204
54 2OP 0.9199
55 OSM 0.9193
56 BAL 0.9186
57 LAC 0.9181
58 SAR 0.9177
59 ACM 0.9172
60 BUO 0.9168
61 EGD 0.9163
62 TF4 0.9149
63 DCE 0.9149
64 ACT 0.9148
65 BU4 0.9147
66 CRD 0.9143
67 MCH 0.9128
68 HGY 0.9123
69 9A4 0.9120
70 OXL 0.9116
71 DSS 0.9116
72 BUQ 0.9113
73 AMT 0.9095
74 3OH 0.9090
75 MZY 0.9082
76 1CB 0.9081
77 BMD 0.9073
78 ALQ 0.9073
79 ATQ 0.9070
80 BAQ 0.9063
81 NAK 0.9059
82 AXO 0.9046
83 OXD 0.9045
84 3CL 0.9036
85 BEF 0.9016
86 HBS 0.8990
87 5MP 0.8982
88 EDO 0.8978
89 78T 0.8970
90 3TR 0.8965
91 NOE 0.8964
92 4MZ 0.8962
93 2PO 0.8960
94 MR3 0.8960
95 CB0 0.8957
96 JZ6 0.8956
97 BRJ 0.8953
98 8FH 0.8951
99 ITU 0.8949
100 5KX 0.8948
101 DGY 0.8946
102 HBR 0.8943
103 IPA 0.8930
104 AOA 0.8930
105 24T 0.8928
106 1MZ 0.8921
107 BYZ 0.8919
108 HOW 0.8918
109 2MZ 0.8917
110 3BR 0.8912
111 E60 0.8909
112 DXX 0.8905
113 SER 0.8902
114 ETF 0.8899
115 2AI 0.8895
116 SLP 0.8895
117 ES3 0.8891
118 25T 0.8881
119 MTG 0.8881
120 KG7 0.8864
121 GBL 0.8863
122 QPT 0.8854
123 PYZ 0.8842
124 DSN 0.8841
125 HYN 0.8836
126 FW5 0.8833
127 CEJ 0.8816
128 HIU 0.8810
129 6SP 0.8807
130 ISU 0.8788
131 XIX 0.8783
132 DTI 0.8774
133 MSF 0.8766
134 HSW 0.8765
135 1DH 0.8765
136 HV2 0.8761
137 0CL 0.8751
138 MB3 0.8750
139 13D 0.8745
140 2KT 0.8734
141 MMZ 0.8712
142 03W 0.8710
143 KSW 0.8706
144 DBB 0.8695
145 3PY 0.8691
146 VSO 0.8688
147 MTD 0.8686
148 A3B 0.8676
149 DCY 0.8673
150 2RA 0.8668
151 HUI 0.8657
152 9A7 0.8647
153 1SP 0.8644
154 TAN 0.8638
155 NVI 0.8619
156 C2N 0.8605
157 MBN 0.8592
158 1AC 0.8590
159 SMB 0.8590
160 IPH 0.8589
161 GXE 0.8578
162 WOT 0.8577
163 ETX 0.8540
164 MMQ 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5M90; Ligand: JIF; 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: 5m90.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5M90; Ligand: JIF; 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: 5m90.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5M90; Ligand: JIF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5m90.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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