Receptor
PDB id Resolution Class Description Source Keywords
3N7H 1.6 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF ODORANT BINDING PROTEIN 1 FROM ANOPHELE (AGAMOBP1) WITH DEET (N,N-DIETHYL-META-TOLUAMIDE) AND PEG ANOPHELES GAMBIAE TRANSPORT PROTEIN INSECT ODORANT BINDING PROTEIN OBP1 AGADEET N N-DIETHYL-META-TOLUAMIDE OLFACTION
Ref.: ANOPHELES GAMBIAE ODORANT BINDING PROTEIN CRYSTAL C WITH THE SYNTHETIC REPELLENT DEET: IMPLICATIONS FOR STRUCTURE-BASED DESIGN OF NOVEL MOSQUITO REPELLENTS CELL.MOL.LIFE SCI. V. 69 283 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:131;
B:134;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
DE3 A:129;
B:132;
 Valid;
Valid;
 none;
none;
 Kd = 31.3 uM
191.269 C12 H17 N O CCN(C...
MG A:126;
A:132;
 Invalid;
Invalid;
 none;
none;
 submit data
24.305 Mg [Mg+2...
MOH A:127;
A:128;
B:126;
B:127;
B:128;
B:129;
B:130;
B:131;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
32.042 C H4 O CO
PEU A:130;
B:133;
 Invalid;
Invalid;
 none;
none;
 submit data
1221.46 C55 H112 O28 COCCO...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3N7H 1.6 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF ODORANT BINDING PROTEIN 1 FROM ANOPHELE (AGAMOBP1) WITH DEET (N,N-DIETHYL-META-TOLUAMIDE) AND PEG ANOPHELES GAMBIAE TRANSPORT PROTEIN INSECT ODORANT BINDING PROTEIN OBP1 AGADEET N N-DIETHYL-META-TOLUAMIDE OLFACTION
Ref.: ANOPHELES GAMBIAE ODORANT BINDING PROTEIN CRYSTAL C WITH THE SYNTHETIC REPELLENT DEET: IMPLICATIONS FOR STRUCTURE-BASED DESIGN OF NOVEL MOSQUITO REPELLENTS CELL.MOL.LIFE SCI. V. 69 283 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 4FQT - 0VT C8 H14 O CC(=CCCC(=....
2 5EL2 - KBR C12 H23 N O3 CC[C@@H](C....
3 3N7H Kd = 31.3 uM DE3 C12 H17 N O CCN(CC)C(=....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 4FQT - 0VT C8 H14 O CC(=CCCC(=....
2 5EL2 - KBR C12 H23 N O3 CC[C@@H](C....
3 3N7H Kd = 31.3 uM DE3 C12 H17 N O CCN(CC)C(=....
4 3OGN - 3OG C18 H32 O4 CCCCCCCCCC....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 4FQT - 0VT C8 H14 O CC(=CCCC(=....
2 5EL2 - KBR C12 H23 N O3 CC[C@@H](C....
3 3N7H Kd = 31.3 uM DE3 C12 H17 N O CCN(CC)C(=....
4 3OGN - 3OG C18 H32 O4 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DE3; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DE3 1 1
2 2DL 0.423077 0.648649
Similar Ligands (3D)
Ligand no: 1; Ligand: DE3; Similar ligands found: 192
No: Ligand Similarity coefficient
1 SAF 0.9351
2 A29 0.9195
3 W29 0.9154
4 NCT 0.9113
5 6HO 0.9097
6 M5E 0.9014
7 TRP 0.9009
8 MPK 0.9008
9 4XF 0.9007
10 HIC 0.9003
11 56D 0.8998
12 B40 0.8995
13 GVG 0.8978
14 SV4 0.8969
15 NFA 0.8967
16 DUR 0.8963
17 1A7 0.8957
18 HNL 0.8955
19 HNK 0.8955
20 0A9 0.8951
21 RUY 0.8948
22 CK2 0.8936
23 M6H 0.8935
24 XDK 0.8932
25 DAH 0.8929
26 SMN 0.8928
27 DPN 0.8924
28 JF6 0.8923
29 PHE 0.8923
30 R2P 0.8920
31 DNB 0.8915
32 3C4 0.8911
33 GRO 0.8910
34 WOE 0.8908
35 B4O 0.8907
36 3QM 0.8903
37 PPY 0.8900
38 YOF 0.8896
39 BRD 0.8891
40 HFA 0.8889
41 DEW 0.8888
42 CCV 0.8887
43 173 0.8878
44 15E 0.8873
45 R9G 0.8867
46 263 0.8861
47 A3M 0.8851
48 LNR 0.8850
49 SYC 0.8849
50 HHH 0.8838
51 46P 0.8833
52 ALE 0.8819
53 DHZ 0.8818
54 HJH 0.8818
55 R20 0.8810
56 N8Z 0.8809
57 CS2 0.8807
58 BZE 0.8807
59 2UB 0.8807
60 THM 0.8805
61 PMF 0.8805
62 9RW 0.8804
63 BNL 0.8801
64 IYR 0.8801
65 DYT 0.8799
66 MTL 0.8796
67 KDG 0.8794
68 7Q1 0.8791
69 HQJ 0.8788
70 TT4 0.8788
71 6TZ 0.8788
72 ISA 0.8787
73 HIS 0.8783
74 MES 0.8780
75 L13 0.8780
76 S2P 0.8780
77 BPY 0.8772
78 MOK 0.8771
79 JZA 0.8768
80 8U3 0.8767
81 9W5 0.8763
82 B85 0.8762
83 XRS 0.8759
84 BTM 0.8755
85 FUD 0.8754
86 A9P 0.8754
87 5JT 0.8751
88 8OZ 0.8750
89 THU 0.8750
90 HNH 0.8748
91 HF2 0.8747
92 9UL 0.8747
93 7UZ 0.8746
94 CK1 0.8745
95 069 0.8745
96 GF4 0.8740
97 TAG 0.8737
98 1L5 0.8737
99 X6P 0.8733
100 1XA 0.8730
101 1WC 0.8728
102 9RH 0.8722
103 92G 0.8722
104 L22 0.8718
105 4PN 0.8716
106 BP7 0.8715
107 TYE 0.8715
108 M3E 0.8712
109 DDU 0.8710
110 JRB 0.8709
111 FWD 0.8709
112 CWD 0.8708
113 CXH 0.8701
114 1Z6 0.8701
115 7MK 0.8701
116 SHI 0.8692
117 B41 0.8688
118 FCD 0.8684
119 GCO 0.8683
120 MMS 0.8683
121 AVI 0.8682
122 EAJ 0.8678
123 TYR 0.8678
124 AKG 0.8674
125 MXD 0.8668
126 HQD 0.8667
127 2B4 0.8665
128 BZS 0.8665
129 3TC 0.8665
130 NIY 0.8657
131 PYU 0.8650
132 GNW 0.8648
133 CTN 0.8646
134 DCZ 0.8645
135 KYN 0.8641
136 DTY 0.8640
137 HX4 0.8638
138 PFF 0.8638
139 8WO 0.8638
140 M1Z 0.8635
141 269 0.8634
142 ZIQ 0.8633
143 DTR 0.8633
144 KTJ 0.8630
145 AMQ 0.8628
146 0JD 0.8625
147 3PF 0.8625
148 APG 0.8625
149 PAU 0.8623
150 CPZ 0.8623
151 MUK 0.8622
152 4V2 0.8621
153 ENO 0.8620
154 50C 0.8619
155 HDH 0.8616
156 FHC 0.8612
157 6J9 0.8610
158 X48 0.8610
159 NCV 0.8607
160 MSR 0.8606
161 BRH 0.8598
162 IWD 0.8597
163 WVV 0.8596
164 AH9 0.8596
165 DBS 0.8594
166 HNM 0.8594
167 XYH 0.8589
168 F69 0.8587
169 BWD 0.8585
170 I4B 0.8580
171 TLM 0.8580
172 CTS 0.8579
173 N2Z 0.8574
174 52C 0.8571
175 2HG 0.8571
176 AUV 0.8570
177 PHU 0.8570
178 AX3 0.8569
179 9PL 0.8566
180 B2T 0.8564
181 PAC 0.8561
182 GZ2 0.8560
183 PIR 0.8552
184 MPV 0.8550
185 8XL 0.8550
186 9R5 0.8550
187 L5V 0.8549
188 CMU 0.8544
189 E4P 0.8542
190 ASC 0.8540
191 5F5 0.8535
192 PSJ 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3N7H; Ligand: DE3; 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: 3n7h.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3N7H; Ligand: DE3; 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: 3n7h.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
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