Receptor
PDB id Resolution Class Description Source Keywords
4C6H 1.61 Å EC: 3.8.1.5 HALOALKANE DEHALOGENASE WITH 1-HEXANOL RHODOBACTERACEAE HYDROLASE
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERISATION OF A HA DEHALOGENASE FROM A MARINE RHODOBACTERACEAE. FEBS LETT. V. 588 1616 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1293;
Invalid;
none;
submit data
35.453 Cl [Cl-]
PGE A:1294;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
HE2 A:1295;
Valid;
none;
submit data
102.175 C6 H14 O CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C6H 1.61 Å EC: 3.8.1.5 HALOALKANE DEHALOGENASE WITH 1-HEXANOL RHODOBACTERACEAE HYDROLASE
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERISATION OF A HA DEHALOGENASE FROM A MARINE RHODOBACTERACEAE. FEBS LETT. V. 588 1616 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4C6H - HE2 C6 H14 O CCCCCCO
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: HE2; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 HE2 1 1
2 HE4 0.833333 0.952381
3 PL3 0.789474 0.952381
4 F09 0.789474 0.952381
5 DE1 0.789474 0.952381
6 OC9 0.789474 0.952381
7 1DO 0.789474 0.952381
8 O8N 0.789474 0.952381
9 PE9 0.705882 0.95
10 1BO 0.588235 0.8
11 9JE 0.529412 0.652174
12 HEZ 0.529412 0.625
13 ODI 0.5 0.625
14 B8M 0.4375 0.869565
15 POL 0.411765 0.65
16 BU1 0.411765 0.608696
Similar Ligands (3D)
Ligand no: 1; Ligand: HE2; Similar ligands found: 163
No: Ligand Similarity coefficient
1 HP6 1.0000
2 O8Y 0.9866
3 PUT 0.9795
4 OCT 0.9779
5 YIV 0.9752
6 266 0.9732
7 ABU 0.9638
8 BXO 0.9598
9 4HA 0.9597
10 1KA 0.9587
11 AML 0.9582
12 16D 0.9533
13 PG0 0.9524
14 LEA 0.9522
15 1SP 0.9522
16 BUB 0.9470
17 SSN 0.9452
18 BHL BHL 0.9419
19 ETX 0.9419
20 HTX 0.9404
21 ORN 0.9402
22 6NA 0.9394
23 FUM 0.9367
24 HSM 0.9362
25 BHL 0.9358
26 5BR 0.9355
27 FW5 0.9342
28 SIN 0.9339
29 7CL 0.9292
30 DAV 0.9284
31 3SS 0.9262
32 A8C 0.9260
33 AG2 0.9254
34 VKC 0.9250
35 SHO 0.9247
36 FAN 0.9245
37 PG3 0.9233
38 4SD 0.9222
39 XAP 0.9218
40 SGL 0.9216
41 9X7 0.9215
42 GUA 0.9183
43 0VT 0.9179
44 MHN 0.9174
45 KQY 0.9153
46 MAE 0.9144
47 49F 0.9138
48 CXF 0.9136
49 OKG 0.9130
50 4MV 0.9128
51 HPN 0.9127
52 OAA 0.9126
53 N6C 0.9124
54 DTL 0.9120
55 ASP 0.9119
56 HDA 0.9119
57 HX2 0.9117
58 SHF 0.9110
59 NBN 0.9110
60 GLU 0.9108
61 ACA 0.9101
62 XRG 0.9097
63 1SH 0.9092
64 NSD 0.9092
65 BAL 0.9087
66 AE3 0.9084
67 GLY GLY 0.9078
68 SHV 0.9076
69 5XA 0.9071
70 H95 0.9069
71 LMR 0.9067
72 IXW 0.9065
73 OHG 0.9062
74 MLI 0.9060
75 DQY 0.9057
76 NMG 0.9053
77 SAR 0.9048
78 BU4 0.9040
79 3BB 0.9038
80 OEG 0.9031
81 MLA 0.9029
82 9A7 0.9025
83 3CL 0.9025
84 MLT 0.9015
85 GLN 0.9014
86 OPE 0.9008
87 URP 0.9007
88 AAE 0.8997
89 MET 0.8995
90 UGC 0.8994
91 IPU 0.8993
92 PGA 0.8978
93 AKG 0.8975
94 OK7 0.8971
95 NLE 0.8971
96 DGL 0.8968
97 0CL 0.8958
98 BHH 0.8957
99 1DU 0.8947
100 3OL 0.8944
101 C21 0.8938
102 P2D 0.8934
103 BBU 0.8921
104 IHG 0.8920
105 DAS 0.8915
106 OGA 0.8914
107 MZW 0.8909
108 CFI 0.8909
109 98J 0.8907
110 PEL 0.8905
111 SLP 0.8895
112 GLY ALA 0.8894
113 PEA 0.8885
114 DAB 0.8885
115 COM 0.8878
116 NIZ 0.8875
117 MSF 0.8871
118 DGN 0.8865
119 A20 0.8862
120 OYA 0.8855
121 2HG 0.8837
122 54D 0.8834
123 JZ7 0.8833
124 ZGL 0.8824
125 9X6 0.8804
126 FBJ 0.8794
127 2RH 0.8787
128 S2G 0.8783
129 TEO 0.8779
130 BNF 0.8776
131 LYS 0.8774
132 650 0.8760
133 G3P 0.8758
134 13D 0.8753
135 HL5 0.8741
136 X1S 0.8738
137 NTU 0.8733
138 3OM 0.8726
139 M6W 0.8714
140 3HG 0.8690
141 KMH 0.8689
142 JZ5 0.8687
143 DE5 0.8683
144 PHU 0.8678
145 2IT 0.8675
146 MPJ 0.8670
147 CEE 0.8665
148 9J3 0.8663
149 271 0.8649
150 K34 0.8646
151 DYA 0.8634
152 XUL 0.8632
153 URO 0.8627
154 HSO 0.8627
155 MUC 0.8619
156 XYL 0.8616
157 NF3 0.8612
158 7BC 0.8595
159 NM3 0.8592
160 MEV 0.8591
161 R9M 0.8570
162 SSB 0.8549
163 CCE 0.8529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C6H; Ligand: HE2; 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: 4c6h.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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