Receptor
PDB id Resolution Class Description Source Keywords
1K6E 1.85 Å EC: 3.8.1.5 COMPLEX OF HYDROLYTIC HALOALKANE DEHALOGENASE LINB FROM SPHINGOMONAS PAUCIMOBILIS UT26 WITH 1,2-PROPANEDIOL ( PRODUCT OF DEHALOGENATION OF 1,2-DIBROMOPROPANE) AT 1.85A SPHINGOMONAS PAUCIMOBILIS DEHALOGENASE LINDANE BIODEGRADATION ALPHA/BETA-HYDROLASE
Ref.: HALOALKANE DEHALOGENASE LINB FROM SPHINGOMONAS PAUCIMOBILIS UT26: X-RAY CRYSTALLOGRAPHIC STUDIES OF DEHALOGENATION OF BROMINATED SUBSTRATES. BIOCHEMISTRY V. 42 10104 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1BP A:2002;
A:2003;
Valid;
Valid;
none;
none;
submit data
138.991 C3 H7 Br O C[C@H...
BR A:1001;
A:1002;
Invalid;
Invalid;
none;
none;
submit data
79.904 Br [Br-]
CL A:1003;
A:1004;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
MG A:1005;
A:1006;
A:1007;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
PGO A:2001;
Invalid;
none;
submit data
76.094 C3 H8 O2 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: 1BP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1BP 1 1
2 SBT 0.5 0.642857
Similar Ligands (3D)
Ligand no: 1; Ligand: 1BP; Similar ligands found: 201
No: Ligand Similarity coefficient
1 ATO 1.0000
2 NMU 1.0000
3 FAH 1.0000
4 PPI 1.0000
5 GLY 1.0000
6 R3W 1.0000
7 F3V 0.9978
8 AKR 0.9977
9 BXA 0.9971
10 HVB 0.9957
11 TCV 0.9952
12 MGX 0.9938
13 GOA 0.9910
14 61G 0.9890
15 GLV 0.9885
16 CP2 0.9884
17 TSZ 0.9877
18 2A3 0.9866
19 NIE 0.9857
20 HAE 0.9839
21 J3K 0.9837
22 AGU 0.9834
23 F50 0.9830
24 NHY 0.9813
25 2A1 0.9811
26 BRP 0.9794
27 PXO 0.9589
28 BUA 0.9586
29 BU4 0.9575
30 ALA 0.9529
31 MEU 0.9508
32 BMD 0.9506
33 MMU 0.9493
34 BAL 0.9470
35 SAR 0.9441
36 GXV 0.9434
37 GOL 0.9434
38 BUB 0.9432
39 AOA 0.9416
40 ITU 0.9408
41 CYS 0.9404
42 PYR 0.9399
43 3OH 0.9396
44 EGD 0.9361
45 SEY 0.9361
46 2HA 0.9361
47 AF3 0.9359
48 BYZ 0.9357
49 SLP 0.9337
50 PYZ 0.9332
51 3MT 0.9327
52 BUO 0.9324
53 3BB 0.9319
54 5MP 0.9318
55 JZ6 0.9312
56 PYM 0.9312
57 03S 0.9311
58 AMT 0.9303
59 D2P 0.9302
60 4MZ 0.9298
61 ES3 0.9297
62 CRD 0.9296
63 9A4 0.9283
64 5KX 0.9282
65 MSF 0.9278
66 ACM 0.9268
67 HBS 0.9262
68 3GR 0.9260
69 OXM 0.9260
70 QPT 0.9253
71 MTG 0.9248
72 ABA 0.9247
73 OXL 0.9245
74 OSM 0.9243
75 ISU 0.9242
76 5Y9 0.9242
77 ACT 0.9241
78 3CL 0.9240
79 ALF 0.9235
80 DCE 0.9226
81 BRJ 0.9217
82 LAC 0.9216
83 2MZ 0.9211
84 DAL 0.9201
85 MR3 0.9201
86 1MZ 0.9199
87 ETF 0.9196
88 HGY 0.9196
89 CNH 0.9190
90 ALQ 0.9189
91 TF4 0.9184
92 9XN 0.9179
93 HBR 0.9176
94 OXD 0.9168
95 AXO 0.9161
96 TMO 0.9158
97 TBU 0.9152
98 EDO 0.9151
99 DSS 0.9148
100 MTD 0.9140
101 KCS 0.9140
102 HSW 0.9133
103 HOW 0.9130
104 NAK 0.9122
105 XAP 0.9118
106 VSO 0.9112
107 FPO 0.9109
108 SGL 0.9109
109 3TR 0.9108
110 2OP 0.9108
111 1CB 0.9102
112 WO6 0.9102
113 BEF 0.9099
114 78T 0.9098
115 2PO 0.9098
116 ATQ 0.9097
117 2AI 0.9092
118 MCH 0.9088
119 NIS 0.9087
120 6SP 0.9062
121 TAN 0.9059
122 3BR 0.9055
123 MMQ 0.9047
124 IPA 0.9045
125 TB0 0.9039
126 CB0 0.9029
127 CHT 0.9024
128 DE2 0.9018
129 0CL 0.9009
130 GBL 0.9001
131 BAQ 0.9000
132 VN4 0.8993
133 NVI 0.8987
134 NOE 0.8981
135 BBU 0.8977
136 PUT 0.8964
137 1SP 0.8955
138 HV2 0.8955
139 MZY 0.8946
140 73M 0.8944
141 BXO 0.8943
142 ETM 0.8919
143 2KT 0.8904
144 VX 0.8897
145 FW5 0.8893
146 24T 0.8887
147 KG7 0.8882
148 9A7 0.8881
149 13D 0.8880
150 25T 0.8877
151 BVC 0.8876
152 3PY 0.8868
153 BTL 0.8865
154 P7I 0.8857
155 BVG 0.8852
156 CPT 0.8847
157 8X3 0.8841
158 SER 0.8835
159 8FH 0.8833
160 COM 0.8826
161 HYN 0.8821
162 THR 0.8818
163 PRI 0.8809
164 CEJ 0.8807
165 TAU 0.8798
166 DBB 0.8793
167 MZ0 0.8790
168 HVQ 0.8787
169 2RA 0.8785
170 39J 0.8784
171 03W 0.8770
172 DGY 0.8770
173 DXX 0.8765
174 SMB 0.8753
175 MMZ 0.8743
176 9SB 0.8742
177 HIU 0.8735
178 DCY 0.8712
179 IPH 0.8704
180 FJO 0.8689
181 2EZ 0.8689
182 MB3 0.8688
183 2HE 0.8686
184 C2N 0.8685
185 ETX 0.8679
186 POA 0.8678
187 1AC 0.8673
188 MLI 0.8672
189 MLA 0.8668
190 3ZS 0.8655
191 PE9 0.8652
192 EFS 0.8651
193 DSN 0.8641
194 A3B 0.8631
195 HLT 0.8619
196 DMG 0.8603
197 3HL 0.8594
198 TAY 0.8587
199 KSW 0.8581
200 C5J 0.8577
201 IVA 0.8516
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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