Receptor
PDB id Resolution Class Description Source Keywords
1K63 1.8 Å EC: 3.8.1.5 COMPLEX OF HYDROLYTIC HALOALKANE DEHALOGENASE LINB FROM SPHINGOMONAS PAUCIMOBILIS WITH UT26 2-BROMO-2-PROPENE-1-OL A T 1.8A RESOLUTION 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
BR A:1001;
A:1002;
 Invalid;
Invalid;
 none;
none;
 submit data
79.904 Br [Br-]
BRP A:2001;
A:2002;
 Valid;
Valid;
 none;
none;
 submit data
136.975 C3 H5 Br O C=C(C...
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...
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: BRP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BRP 1 1
2 3BB 0.5625 0.722222
Similar Ligands (3D)
Ligand no: 1; Ligand: BRP; Similar ligands found: 188
No: Ligand Similarity coefficient
1 2A1 0.9983
2 ALA 0.9967
3 F3V 0.9965
4 TSZ 0.9959
5 61G 0.9932
6 ATO 0.9915
7 TCV 0.9895
8 PPI 0.9886
9 HVB 0.9876
10 GLV 0.9870
11 GOA 0.9858
12 HAE 0.9856
13 AGU 0.9829
14 CP2 0.9827
15 FAH 0.9809
16 1BP 0.9794
17 AKR 0.9777
18 F50 0.9775
19 NMU 0.9748
20 NHY 0.9720
21 3GR 0.9713
22 GLY 0.9711
23 J3K 0.9710
24 MGX 0.9689
25 NIE 0.9680
26 R3W 0.9621
27 GOL 0.9606
28 MEU 0.9569
29 ABA 0.9564
30 CYS 0.9550
31 GXV 0.9529
32 2A3 0.9511
33 PYR 0.9473
34 2OP 0.9466
35 NIS 0.9459
36 PXO 0.9436
37 LAC 0.9417
38 MMU 0.9408
39 HGY 0.9408
40 DAL 0.9398
41 AOA 0.9392
42 ALQ 0.9386
43 9A4 0.9385
44 MCH 0.9376
45 OXL 0.9362
46 2HA 0.9354
47 AF3 0.9352
48 D2P 0.9349
49 BUO 0.9349
50 OSM 0.9348
51 BXA 0.9346
52 OXM 0.9345
53 TF4 0.9335
54 5Y9 0.9323
55 HBR 0.9312
56 BU4 0.9300
57 PYM 0.9294
58 VN4 0.9290
59 3MT 0.9289
60 NAK 0.9283
61 3CL 0.9279
62 ALF 0.9275
63 BAL 0.9267
64 CRD 0.9262
65 HBS 0.9261
66 BEF 0.9254
67 SEY 0.9247
68 ACT 0.9218
69 DCE 0.9215
70 ACM 0.9204
71 OXD 0.9197
72 DGY 0.9193
73 BUA 0.9192
74 DSN 0.9186
75 NOE 0.9172
76 1CB 0.9161
77 BRJ 0.9160
78 SER 0.9149
79 BUQ 0.9144
80 BAQ 0.9129
81 2PO 0.9127
82 3OH 0.9123
83 3BR 0.9117
84 73M 0.9111
85 4MZ 0.9106
86 ATQ 0.9102
87 HIU 0.9101
88 AMT 0.9098
89 EDO 0.9097
90 JZ6 0.9090
91 KCS 0.9076
92 78T 0.9076
93 2RA 0.9075
94 PYZ 0.9070
95 ETF 0.9068
96 2MZ 0.9068
97 5KX 0.9065
98 AXO 0.9063
99 SAR 0.9061
100 BYZ 0.9057
101 MZY 0.9050
102 IPA 0.9049
103 1MZ 0.9015
104 DXX 0.9015
105 ES3 0.9005
106 3TR 0.9000
107 BMD 0.9000
108 MR3 0.8996
109 5MP 0.8990
110 2KT 0.8981
111 CPT 0.8953
112 GBL 0.8953
113 C2N 0.8951
114 25T 0.8949
115 6SP 0.8947
116 2AI 0.8943
117 24T 0.8941
118 KG7 0.8939
119 HOW 0.8936
120 DE2 0.8930
121 8FH 0.8925
122 PUT 0.8925
123 E60 0.8910
124 DCY 0.8910
125 VSO 0.8893
126 3PY 0.8890
127 1DH 0.8887
128 SMB 0.8887
129 39J 0.8887
130 03W 0.8882
131 HYN 0.8880
132 3ZS 0.8879
133 XIX 0.8875
134 BUB 0.8872
135 DBB 0.8868
136 BXO 0.8865
137 0CL 0.8863
138 A3B 0.8860
139 HUI 0.8856
140 CB0 0.8856
141 HSW 0.8856
142 ITU 0.8847
143 QPT 0.8845
144 TAN 0.8837
145 MTG 0.8836
146 CEJ 0.8828
147 MB3 0.8828
148 ISU 0.8828
149 FW5 0.8819
150 XAP 0.8816
151 MMZ 0.8811
152 KSW 0.8787
153 13D 0.8782
154 1AC 0.8760
155 IPH 0.8711
156 DTI 0.8710
157 9A7 0.8709
158 ETX 0.8680
159 GXE 0.8677
160 THR 0.8676
161 EGD 0.8665
162 DSS 0.8662
163 MBN 0.8656
164 8CL 0.8637
165 HV2 0.8631
166 2AP 0.8624
167 HVK 0.8624
168 MLI 0.8620
169 3AP 0.8619
170 DMI 0.8617
171 PZO 0.8615
172 WOT 0.8612
173 4AP 0.8611
174 MLA 0.8603
175 1SP 0.8601
176 LGA 0.8598
177 TTO 0.8597
178 HHN 0.8595
179 IMD 0.8591
180 HUH 0.8588
181 HRZ 0.8586
182 MMQ 0.8584
183 B20 0.8583
184 NVI 0.8583
185 9PO 0.8573
186 93B 0.8570
187 PIH 0.8567
188 HGW 0.8545
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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