Receptor
PDB id Resolution Class Description Source Keywords
1g42 1.8 Å EC: 3.8.1.5 STRUCTURE OF 1,3,4,6-TETRACHLORO-1,4-CYCLOHEXADIENE HYDROLASE (LINB) FROM SPHINGOMONAS PAUCIMOBILIS COMPLEXED W ITH 1,2-DICHLOROPROPANE SPHINGOMONAS PAUCIMOBILIS LINB DEHALOGENASE ALPHA/BETA-HYDROLASE HALOCARBONS
Ref.: EXPLORING THE STRUCTURE AND ACTIVITY OF HALOALKANE DEHALOGENASE FROM SPHINGOMONAS PAUCIMOBILIS UT26: EVIDENCE FOR PRODUCT- AND WATER-MEDIATED INHIBITION. BIOCHEMISTRY V. 41 4847 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:501;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CA A:601;
A:602;
A:603;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:604;
Invalid;
none;
submit data
35.453 Cl [Cl-]
CP2 A:701;
A:702;
A:703;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 0.97 mM
112.986 C3 H6 Cl2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1G42 1.8 Å EC: 3.8.1.5 STRUCTURE OF 1,3,4,6-TETRACHLORO-1,4-CYCLOHEXADIENE HYDROLASE (LINB) FROM SPHINGOMONAS PAUCIMOBILIS COMPLEXED W ITH 1,2-DICHLOROPROPANE SPHINGOMONAS PAUCIMOBILIS LINB DEHALOGENASE ALPHA/BETA-HYDROLASE HALOCARBONS
Ref.: EXPLORING THE STRUCTURE AND ACTIVITY OF HALOALKANE DEHALOGENASE FROM SPHINGOMONAS PAUCIMOBILIS UT26: EVIDENCE FOR PRODUCT- AND WATER-MEDIATED INHIBITION. BIOCHEMISTRY V. 41 4847 2002
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1K6E - 1BP C3 H7 Br O C[C@H](CBr....
2 2BFN - D2P C3 H6 Cl2 O C([C@@H](C....
3 1G42 Ki = 0.97 mM CP2 C3 H6 Cl2 C[C@@H](CC....
4 1G5F Ki = 2.31 mM DCE C2 H4 Cl2 C(CCl)Cl
5 1K63 - BRP C3 H5 Br O C=C(CO)Br
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4C6H - HE2 C6 H14 O CCCCCCO
2 1K6E - 1BP C3 H7 Br O C[C@H](CBr....
3 2BFN - D2P C3 H6 Cl2 O C([C@@H](C....
4 1G42 Ki = 0.97 mM CP2 C3 H6 Cl2 C[C@@H](CC....
5 1G5F Ki = 2.31 mM DCE C2 H4 Cl2 C(CCl)Cl
6 1K63 - BRP C3 H5 Br O C=C(CO)Br
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4F5Z - BEZ C7 H6 O2 c1ccc(cc1)....
2 4C6H - HE2 C6 H14 O CCCCCCO
3 2PSJ Ki ~ 20 nM CEI C25 H21 N3 O3 c1ccc(cc1)....
4 1K6E - 1BP C3 H7 Br O C[C@H](CBr....
5 2BFN - D2P C3 H6 Cl2 O C([C@@H](C....
6 1G42 Ki = 0.97 mM CP2 C3 H6 Cl2 C[C@@H](CC....
7 1G5F Ki = 2.31 mM DCE C2 H4 Cl2 C(CCl)Cl
8 1K63 - BRP C3 H5 Br O C=C(CO)Br
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CP2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CP2 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: CP2; Similar ligands found: 187
No: Ligand Similarity coefficient
1 F3V 0.9987
2 GLY 0.9916
3 TCV 0.9891
4 PPI 0.9887
5 1BP 0.9884
6 R3W 0.9872
7 FAH 0.9868
8 ATO 0.9859
9 HAE 0.9835
10 BRP 0.9827
11 GOA 0.9823
12 J3K 0.9815
13 2A1 0.9812
14 2A3 0.9797
15 BXA 0.9780
16 F50 0.9775
17 GLV 0.9773
18 61G 0.9771
19 TSZ 0.9752
20 NIE 0.9706
21 AKR 0.9705
22 MGX 0.9704
23 HVB 0.9704
24 NMU 0.9694
25 AGU 0.9627
26 NHY 0.9568
27 ALA 0.9543
28 9A4 0.9538
29 CYS 0.9533
30 3GR 0.9523
31 ALF 0.9505
32 MEU 0.9459
33 AF3 0.9449
34 GXV 0.9446
35 GOL 0.9446
36 EGD 0.9427
37 D2P 0.9422
38 PXO 0.9417
39 BU4 0.9409
40 ABA 0.9406
41 MCH 0.9395
42 OXM 0.9377
43 BMD 0.9360
44 AOA 0.9334
45 HBS 0.9331
46 HBR 0.9320
47 ALQ 0.9314
48 PYR 0.9308
49 KCS 0.9299
50 3OH 0.9298
51 BUQ 0.9296
52 MMU 0.9294
53 BUA 0.9278
54 VN4 0.9276
55 BEF 0.9269
56 2OP 0.9266
57 3BB 0.9265
58 BAL 0.9264
59 2HA 0.9261
60 DAL 0.9259
61 73M 0.9249
62 LAC 0.9248
63 SEY 0.9241
64 HGY 0.9241
65 ITU 0.9239
66 BUB 0.9226
67 DSS 0.9223
68 WO6 0.9223
69 SAR 0.9216
70 OXL 0.9216
71 78T 0.9212
72 NIS 0.9200
73 CRD 0.9190
74 OSM 0.9189
75 3CL 0.9182
76 TF4 0.9175
77 OXD 0.9167
78 HSW 0.9152
79 2PO 0.9151
80 ATQ 0.9150
81 CNH 0.9150
82 EDO 0.9130
83 5Y9 0.9130
84 IPA 0.9127
85 SLP 0.9110
86 BRJ 0.9106
87 BAQ 0.9103
88 ACM 0.9099
89 XAP 0.9094
90 MTG 0.9083
91 BUO 0.9079
92 BBU 0.9076
93 CPT 0.9074
94 13D 0.9058
95 ACT 0.9054
96 DCE 0.9047
97 MSF 0.9046
98 ETF 0.9046
99 8FH 0.9046
100 NAK 0.9037
101 FW5 0.9035
102 PYM 0.9033
103 3MT 0.9026
104 0CL 0.9020
105 SER 0.9018
106 TAN 0.8994
107 NOE 0.8993
108 AMT 0.8990
109 VSO 0.8973
110 GBL 0.8970
111 ISU 0.8969
112 DBB 0.8957
113 CB0 0.8948
114 TB0 0.8947
115 MZY 0.8940
116 QPT 0.8940
117 1SP 0.8933
118 BXO 0.8929
119 AXO 0.8919
120 1CB 0.8918
121 3BR 0.8908
122 HIU 0.8895
123 THR 0.8883
124 CHT 0.8864
125 C2N 0.8863
126 6SP 0.8859
127 DE2 0.8847
128 03W 0.8841
129 DGY 0.8841
130 5MP 0.8839
131 JZ6 0.8833
132 PUT 0.8833
133 4MZ 0.8830
134 SGL 0.8827
135 MMQ 0.8824
136 BYZ 0.8824
137 A3B 0.8821
138 KG7 0.8819
139 DCY 0.8815
140 1AC 0.8815
141 2KT 0.8812
142 9A7 0.8812
143 3TR 0.8812
144 5KX 0.8807
145 ETX 0.8804
146 MR3 0.8800
147 24T 0.8794
148 1MZ 0.8792
149 ES3 0.8788
150 2MZ 0.8772
151 PYZ 0.8761
152 KSW 0.8759
153 DSN 0.8754
154 HOW 0.8745
155 DXX 0.8740
156 MTD 0.8739
157 HV2 0.8737
158 2HE 0.8737
159 CEJ 0.8722
160 BVC 0.8722
161 MMZ 0.8718
162 3PY 0.8718
163 8X3 0.8713
164 MB3 0.8709
165 SMB 0.8702
166 2AI 0.8699
167 25T 0.8694
168 HVQ 0.8693
169 HYN 0.8681
170 39J 0.8673
171 HUI 0.8669
172 TAU 0.8659
173 NVI 0.8657
174 ETM 0.8641
175 BTL 0.8635
176 3ZS 0.8612
177 P7I 0.8606
178 POA 0.8591
179 BVG 0.8590
180 1DH 0.8566
181 DTI 0.8563
182 MLI 0.8557
183 COM 0.8553
184 93B 0.8552
185 2RA 0.8551
186 PRI 0.8551
187 4AX 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G42; Ligand: CP2; 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: 1g42.bio1) has 2 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1G42; Ligand: CP2; 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: 1g42.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1G42; Ligand: CP2; 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: 1g42.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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