Receptor
PDB id Resolution Class Description Source Keywords
2BFN 1.6 Å EC: 3.8.1.5 THE CRYSTAL STRUCTURE OF THE COMPLEX OF THE HALOALKANE DEHALOGENASE LINB WITH THE PRODUCT OF DEHALOGENATION R EACTION 1,2-DICHLOROPROPANE. SPHINGOMONAS PAUCIMOBILIS HALOALKANE DEHALOGENASE LINB 123-TRICHLOROPROPANE HYDROLASE ALPHA/BETA-HYDROLASE
Ref.: WEAK ACTIVITY OF HALOALKANE DEHALOGENASE LINB WITH 1,2,3-TRICHLOROPROPANE REVEALED BY X-RAY CRYSTALLOGRAPHY AND MICROCALORIMETRY APPL.ENVIRON.MICROBIOL. V. 73 2005 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1299;
A:1300;
A:1301;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
CL A:1298;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
D2P A:1297;
 Valid;
 none;
 submit data
128.985 C3 H6 Cl2 O 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: D2P; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 D2P 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: D2P; Similar ligands found: 239
No: Ligand Similarity coefficient
1 3GR 0.9883
2 GOL 0.9818
3 GXV 0.9753
4 ABA 0.9733
5 2HA 0.9687
6 CYS 0.9683
7 MEU 0.9662
8 F3V 0.9465
9 FW5 0.9462
10 KG7 0.9455
11 C2N 0.9433
12 DSN 0.9429
13 FAH 0.9424
14 CP2 0.9422
15 MMU 0.9401
16 HAE 0.9392
17 A3B 0.9388
18 TCV 0.9378
19 TSZ 0.9375
20 9A4 0.9367
21 DBB 0.9352
22 2A3 0.9350
23 BRP 0.9349
24 GLY 0.9336
25 CEJ 0.9331
26 2RA 0.9331
27 DGY 0.9328
28 HUI 0.9326
29 3PY 0.9324
30 DCY 0.9308
31 1BP 0.9302
32 03W 0.9299
33 DE2 0.9296
34 GOA 0.9294
35 SER 0.9293
36 61G 0.9289
37 1SP 0.9278
38 PPI 0.9277
39 F50 0.9273
40 SGL 0.9270
41 PUT 0.9261
42 R3W 0.9258
43 ALA 0.9256
44 CRD 0.9240
45 3BB 0.9234
46 13D 0.9233
47 GLV 0.9233
48 KSW 0.9225
49 EGD 0.9223
50 SMB 0.9213
51 MB3 0.9213
52 2KT 0.9209
53 AGU 0.9207
54 MGX 0.9201
55 2A1 0.9197
56 MMZ 0.9196
57 AOA 0.9194
58 OXL 0.9193
59 BXA 0.9192
60 ETF 0.9185
61 PYR 0.9182
62 39J 0.9181
63 AKR 0.9174
64 8FH 0.9171
65 XAP 0.9169
66 ALQ 0.9167
67 BXO 0.9166
68 NMU 0.9163
69 SAR 0.9155
70 HSW 0.9154
71 HIU 0.9152
72 BUA 0.9142
73 4HA 0.9140
74 BVC 0.9138
75 3CL 0.9138
76 24T 0.9138
77 BMD 0.9137
78 HVB 0.9137
79 ITU 0.9132
80 25T 0.9130
81 3OH 0.9129
82 DXX 0.9129
83 NHY 0.9128
84 PE9 0.9128
85 ETX 0.9124
86 THR 0.9123
87 ATO 0.9116
88 BAL 0.9115
89 NIE 0.9115
90 J3K 0.9114
91 BU4 0.9114
92 LAC 0.9103
93 ATQ 0.9098
94 BUQ 0.9097
95 BUB 0.9092
96 BAQ 0.9092
97 CHT 0.9078
98 NVI 0.9071
99 HYN 0.9071
100 PXO 0.9071
101 HCS 0.9063
102 MLI 0.9058
103 E60 0.9049
104 HGQ 0.9042
105 MLA 0.9042
106 AML 0.9041
107 0CL 0.9037
108 CXL 0.9036
109 DAB 0.9026
110 HVQ 0.9024
111 TF4 0.9019
112 OXM 0.9017
113 DCD 0.9013
114 2OP 0.9013
115 MSF 0.9010
116 MTG 0.9006
117 DAL 0.9005
118 9YL 0.9003
119 LEA 0.9002
120 POA 0.9000
121 BBU 0.8999
122 DSS 0.8997
123 TAN 0.8994
124 9X7 0.8993
125 OXD 0.8986
126 VAL 0.8983
127 IPH 0.8982
128 2HE 0.8982
129 HSE 0.8981
130 ALO 0.8978
131 XIX 0.8978
132 CYH 0.8978
133 MRY 0.8977
134 MMQ 0.8975
135 HAI 0.8975
136 3MT 0.8974
137 CRS 0.8974
138 2IM 0.8971
139 NVA 0.8969
140 A2Q 0.8967
141 9A7 0.8962
142 1AC 0.8961
143 GBL 0.8955
144 SLP 0.8953
145 XPO 0.8950
146 23W 0.8949
147 URA 0.8938
148 1DH 0.8936
149 26D 0.8932
150 DZZ 0.8929
151 AKB 0.8924
152 BTL 0.8922
153 HBS 0.8917
154 HSL 0.8916
155 MZW 0.8914
156 DTL 0.8910
157 AF3 0.8910
158 PRI 0.8900
159 7CL 0.8899
160 C5J 0.8897
161 HBR 0.8890
162 SSN 0.8882
163 AMT 0.8882
164 2EZ 0.8870
165 OHG 0.8867
166 TZZ 0.8852
167 BVG 0.8850
168 DMG 0.8848
169 1CB 0.8841
170 ISU 0.8841
171 MZ0 0.8840
172 DTI 0.8838
173 NIS 0.8838
174 KIV 0.8835
175 CSS 0.8834
176 SYN 0.8832
177 FJO 0.8829
178 6SP 0.8828
179 MTD 0.8825
180 JZ6 0.8825
181 69O 0.8820
182 BUO 0.8819
183 4MZ 0.8816
184 4SD 0.8806
185 H3M 0.8805
186 ETM 0.8805
187 285 0.8798
188 BYZ 0.8797
189 LER 0.8796
190 1MZ 0.8778
191 AAE 0.8773
192 5KX 0.8770
193 IVA 0.8764
194 IDH 0.8764
195 NBN 0.8763
196 HV2 0.8762
197 ABU 0.8758
198 ES3 0.8755
199 2MZ 0.8755
200 NAK 0.8754
201 BP9 0.8754
202 MZY 0.8753
203 PYZ 0.8750
204 DTU 0.8748
205 ABN 0.8739
206 HDA 0.8737
207 IHG 0.8732
208 3TR 0.8731
209 P2D 0.8727
210 93B 0.8719
211 3HR 0.8715
212 HPY 0.8714
213 280 0.8710
214 192 0.8709
215 VX 0.8699
216 HOW 0.8698
217 GXE 0.8684
218 AMC 0.8681
219 3HL 0.8676
220 L60 0.8676
221 DUC 0.8653
222 PYM 0.8640
223 SIN 0.8635
224 MBN 0.8632
225 RCO 0.8620
226 R1X 0.8614
227 B24 0.8613
228 BRJ 0.8612
229 ICN 0.8608
230 PYJ 0.8602
231 FPI 0.8602
232 APY 0.8594
233 9CL 0.8589
234 MAE 0.8578
235 5Y9 0.8552
236 DMI 0.8542
237 PRS 0.8534
238 ODV 0.8528
239 1MR 0.8517
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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