Receptor
PDB id Resolution Class Description Source Keywords
3HQ0 2 Å EC: 1.13.11.2 CRYSTAL STRUCTURE ANALYSIS OF THE 2,3-DIOXYGENASE LAPB FROM PSEUDOMONAS IN COMPLEX WITH A PRODUCT PSEUDOMONAS SP. KL28 REPEATED MOTIFS AROMATIC HYDROCARBONS CATABOLISM DIOXYGENAOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE AND FUNCTIONAL ANALYSIS OF THE EX DIOXYGENASE LAPB FROM A LONG-CHAIN ALKYLPHENOL DEGR PATHWAY IN PSEUDOMONAS J.BIOL.CHEM. V. 284 34321 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:310;
B:310;
C:310;
D:310;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
M3P B:311;
C:311;
D:311;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
156.136 C7 H8 O4 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HPY 1.94 Å EC: 1.13.11.2 CRYSTAL STRUCTURE ANALYSIS OF THE 2,3-DIOXYGENASE LAPB FROM PSEUDOMONAS IN THE COMPLEX WITH 4-METHYLCATECHOL PSEUDOMONAS SP. KL28 REPEATED MOTIFS AROMATIC HYDROCARBONS CATABOLISM DIOXYGENAOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE AND FUNCTIONAL ANALYSIS OF THE EX DIOXYGENASE LAPB FROM A LONG-CHAIN ALKYLPHENOL DEGR PATHWAY IN PSEUDOMONAS J.BIOL.CHEM. V. 284 34321 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HQ0 - M3P C7 H8 O4 CC(=O)C=CC....
2 3HPY - MCT C7 H8 O2 Cc1ccc(c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HQ0 - M3P C7 H8 O4 CC(=O)C=CC....
2 3HPY - MCT C7 H8 O2 Cc1ccc(c(c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HQ0 - M3P C7 H8 O4 CC(=O)C=CC....
2 3HPY - MCT C7 H8 O2 Cc1ccc(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: M3P; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 M3P 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: M3P; Similar ligands found: 195
No: Ligand Similarity coefficient
1 UN1 0.9625
2 CIR 0.9445
3 LYS 0.9412
4 DLY 0.9365
5 GLN 0.9338
6 ARG 0.9334
7 NNH 0.9325
8 AKG 0.9321
9 DGL 0.9313
10 2JJ 0.9295
11 GLU 0.9220
12 DAR 0.9211
13 OGA 0.9205
14 TCA 0.9194
15 0L1 0.9190
16 DER 0.9188
17 GGB 0.9184
18 GVA 0.9178
19 PHE 0.9170
20 ORN 0.9170
21 PBA 0.9170
22 OOG 0.9165
23 9YT 0.9164
24 S2G 0.9163
25 DIR 0.9159
26 KTA 0.9156
27 MLY 0.9138
28 MET 0.9134
29 PO6 0.9132
30 S8V 0.9130
31 API 0.9128
32 3OL 0.9121
33 3OM 0.9121
34 7OD 0.9119
35 DHC 0.9119
36 GUA 0.9118
37 SZ7 0.9118
38 BNF 0.9107
39 2HG 0.9088
40 MLZ 0.9080
41 DHM 0.9066
42 0VT 0.9063
43 XIZ 0.9063
44 AHN 0.9057
45 FHC 0.9045
46 GRQ 0.9041
47 C82 0.9040
48 TYR 0.9037
49 HF2 0.9034
50 8SZ 0.9030
51 4TB 0.9027
52 SHV 0.9017
53 4TP 0.9014
54 SB7 0.9009
55 R20 0.9008
56 TZM 0.9006
57 P80 0.9005
58 MPV 0.8997
59 NPI 0.8992
60 PRO GLY 0.8985
61 HGA 0.8984
62 LNR 0.8980
63 6TZ 0.8978
64 PBN 0.8975
65 2IT 0.8974
66 ENV 0.8966
67 1L5 0.8963
68 DLT 0.8957
69 TZP 0.8954
70 CXP 0.8954
71 LDP 0.8954
72 FK8 0.8952
73 TYL 0.8948
74 PPY 0.8947
75 FOM 0.8942
76 0HO 0.8937
77 GO2 0.8925
78 XRX 0.8923
79 R2P 0.8919
80 IOP 0.8914
81 1PS 0.8902
82 8NB 0.8902
83 P7Y 0.8899
84 ENO 0.8897
85 AX3 0.8897
86 9ON 0.8893
87 7C3 0.8891
88 268 0.8891
89 F98 0.8890
90 1VK 0.8890
91 ZGL 0.8883
92 SSB 0.8873
93 YPN 0.8871
94 650 0.8868
95 DPN 0.8868
96 1F1 0.8868
97 1BN 0.8863
98 PH3 0.8860
99 QBM 0.8855
100 NFA 0.8853
101 MD6 0.8850
102 KPC 0.8846
103 HC4 0.8844
104 ACA 0.8840
105 HCI 0.8838
106 LUQ 0.8837
107 HFA 0.8837
108 LYN 0.8836
109 PML 0.8834
110 26P 0.8831
111 ZZU 0.8830
112 MSE 0.8827
113 EN1 0.8822
114 61M 0.8821
115 1X4 0.8819
116 4XF 0.8817
117 GZ2 0.8817
118 KMT 0.8809
119 2HC 0.8806
120 LSQ 0.8802
121 ONL 0.8794
122 L22 0.8789
123 YTX 0.8789
124 ALE 0.8789
125 OCA 0.8787
126 NTU 0.8786
127 DZA 0.8784
128 M5H 0.8777
129 N9J 0.8771
130 YIE 0.8770
131 TOH 0.8769
132 NFZ 0.8768
133 DXP 0.8766
134 HL4 0.8765
135 ESX 0.8761
136 2FX 0.8760
137 3YP 0.8756
138 E4P 0.8756
139 DGN 0.8755
140 DNF 0.8753
141 NLE 0.8751
142 DI6 0.8744
143 6Q3 0.8738
144 XI7 0.8737
145 6J5 0.8737
146 IVL 0.8732
147 Y3L 0.8731
148 AG2 0.8726
149 HSX 0.8724
150 N6C 0.8720
151 XRS 0.8715
152 RP5 0.8714
153 S2P 0.8713
154 492 0.8711
155 4LW 0.8709
156 MPH 0.8707
157 JDN 0.8706
158 SHI 0.8706
159 B40 0.8698
160 PRA 0.8696
161 BHU 0.8694
162 B3U 0.8687
163 SME 0.8685
164 NYL 0.8684
165 0A9 0.8680
166 55D 0.8676
167 HIC 0.8675
168 QIV 0.8672
169 7R4 0.8672
170 PLP 0.8657
171 FF2 0.8651
172 MED 0.8642
173 RP3 0.8641
174 TRP 0.8634
175 HA5 0.8633
176 GGL 0.8632
177 RKV 0.8632
178 C53 0.8628
179 E8U 0.8627
180 263 0.8626
181 DAH 0.8615
182 GJK 0.8615
183 7BC 0.8606
184 KDG 0.8603
185 KNA 0.8599
186 CLT 0.8599
187 P81 0.8595
188 E1T 0.8582
189 FER 0.8582
190 STT 0.8579
191 DDW 0.8565
192 2UB 0.8559
193 GO8 0.8558
194 YIP 0.8552
195 SPD 0.8546
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HPY; Ligand: MCT; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 3hpy.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2IGA XX3 42.3948
2 2IGA XX3 42.3948
3 2IGA XX2 42.3948
Pocket No.: 2; Query (leader) PDB : 3HPY; Ligand: MCT; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 3hpy.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2IGA XX3 42.3948
2 2IGA XX2 42.3948
3 2IGA XX3 42.3948
Pocket No.: 3; Query (leader) PDB : 3HPY; Ligand: MCT; 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: 3hpy.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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