Receptor
PDB id Resolution Class Description Source Keywords
2PUJ 1.57 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF THE S112A/H265A DOUBLE MUTANT OF A C-C BPHD FROM BURKHOLDERIA XENOVORANS LB400, IN COMPLEX WITH ITS UBSTRATE HOPDA BURKHOLDERIA XENOVORANS C-C BOND HYDROLASE HYDROLASE STRUCTURAL GENOMICS
Ref.: THE TAUTOMERIC HALF-REACTION OF BPHD, A C-C BOND HY KINETIC AND STRUCTURAL EVIDENCE SUPPORTING A KEY RO HISTIDINE 265 OF THE CATALYTIC TRIAD. J.BIOL.CHEM. V. 282 19894 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HPZ A:289;
Valid;
none;
submit data
218.205 C12 H10 O4 c1ccc...
MLI A:288;
Invalid;
none;
submit data
102.046 C3 H2 O4 C(C(=...
NA A:287;
Invalid;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2RHW 1.57 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF THE S112A MUTANT OF A C-C HYDROLASE, BP BURKHOLDERIA XENOVORANS LB400, IN COMPLEX WITH 3,10-DI-FLUO BURKHOLDERIA XENOVORANS C-C BOND HYDROLASE HYDROLASE AROMATIC HYDROCARBONS CATABOL
Ref.: THE MOLECULAR BASIS FOR INHIBITION OF BPHD, A C-C B HYDROLASE INVOLVED IN POLYCHLORINATED BIPHENYLS DEG LARGE 3-SUBSTITUENTS PREVENT TAUTOMERIZATION. J.BIOL.CHEM. V. 282 36377 2007
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3V1M - HPK C12 H9 O4 c1ccc(cc1)....
2 3V1K - MLA C3 H4 O4 C(C(=O)O)C....
3 2PUH - HPK C12 H9 O4 c1ccc(cc1)....
4 2PUJ - HPZ C12 H10 O4 c1ccc(cc1)....
5 2RHW - C0E C12 H8 F2 O4 c1cc(ccc1C....
6 2RHT - C1E C12 H9 Cl O4 c1ccc(cc1)....
7 3V1N - HPK C12 H9 O4 c1ccc(cc1)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3V1M - HPK C12 H9 O4 c1ccc(cc1)....
2 3V1K - MLA C3 H4 O4 C(C(=O)O)C....
3 2PUH - HPK C12 H9 O4 c1ccc(cc1)....
4 2PUJ - HPZ C12 H10 O4 c1ccc(cc1)....
5 2RHW - C0E C12 H8 F2 O4 c1cc(ccc1C....
6 2RHT - C1E C12 H9 Cl O4 c1ccc(cc1)....
7 3V1N - HPK C12 H9 O4 c1ccc(cc1)....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LXI - 22J C12 H8 F2 O4 c1ccc(c(c1....
2 4LYE - HPK C12 H9 O4 c1ccc(cc1)....
3 4LXH - C1E C12 H9 Cl O4 c1ccc(cc1)....
4 2WUE - KEK C15 H14 Cl O4 C[C@H](C=C....
5 5JZS ic50 = 0.54 mM FGZ C7 H4 Cl2 O3 c1c(cc(c(c....
6 2WUF Kd = 51 uM KEM C19 H25 O6 C[C@H](C=C....
7 2WUG - HPK C12 H9 O4 c1ccc(cc1)....
8 5JZB ic50 = 0.41 mM 6OT C6 H5 Cl2 N O2 S c1c(cc(cc1....
9 3V1M - HPK C12 H9 O4 c1ccc(cc1)....
10 3V1K - MLA C3 H4 O4 C(C(=O)O)C....
11 2PUH - HPK C12 H9 O4 c1ccc(cc1)....
12 2PUJ - HPZ C12 H10 O4 c1ccc(cc1)....
13 2RHW - C0E C12 H8 F2 O4 c1cc(ccc1C....
14 2RHT - C1E C12 H9 Cl O4 c1ccc(cc1)....
15 3V1N - HPK C12 H9 O4 c1ccc(cc1)....
16 1UK8 - LEA C5 H10 O2 CCCCC(=O)O
17 1UK6 - PPI C3 H6 O2 CCC(=O)O
18 1UKA - SMB C5 H10 O2 CC[C@H](C)....
19 1UK9 - IVA C5 H10 O2 CC(C)CC(=O....
20 1IUP Ki = 2.9 mM ALQ C4 H8 O2 CC(C)C(=O)....
21 1UK7 - BUA C4 H8 O2 CCCC(=O)O
22 1UKB Ki = 0.65 mM BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HPZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HPZ 1 1
2 HPX 1 1
3 C1E 0.469388 0.863636
Similar Ligands (3D)
Ligand no: 1; Ligand: HPZ; Similar ligands found: 151
No: Ligand Similarity coefficient
1 HPK 0.9994
2 0QA 0.9407
3 C0E 0.9297
4 BZM 0.9235
5 BSU 0.9200
6 SZA 0.9166
7 KPV 0.9122
8 PIT 0.9095
9 11X 0.9089
10 BSA 0.9087
11 FTK 0.9078
12 D26 0.9077
13 GHQ 0.9077
14 IJ6 0.9040
15 00G 0.9035
16 D25 0.9021
17 WA1 0.9003
18 D53 0.8990
19 C0V 0.8989
20 PHQ ALA 0.8982
21 TPM 0.8968
22 245 0.8966
23 N5B 0.8962
24 AX5 0.8961
25 FHV 0.8947
26 83D 0.8946
27 LJ5 0.8934
28 RE4 0.8933
29 39R 0.8930
30 1Q2 0.8918
31 STL 0.8914
32 C4E 0.8909
33 9JT 0.8900
34 DIH 0.8897
35 RE2 0.8896
36 BXS 0.8893
37 0ON 0.8890
38 1PB 0.8889
39 PHQ DAL 0.8888
40 68B 0.8882
41 RB7 0.8878
42 MFY 0.8877
43 6C8 0.8874
44 7EH 0.8871
45 IPJ 0.8868
46 IEE 0.8866
47 F91 0.8856
48 IPL 0.8853
49 8CV 0.8853
50 6H2 0.8843
51 0MB 0.8840
52 OJD 0.8838
53 0V7 0.8836
54 8YH 0.8825
55 ZEZ 0.8823
56 IJ1 0.8822
57 P4T 0.8820
58 JKK 0.8819
59 0V8 0.8813
60 BVB 0.8812
61 3CX 0.8807
62 G2V 0.8806
63 ZUF 0.8806
64 RDV 0.8805
65 5ER 0.8804
66 TBJ 0.8802
67 5TO 0.8799
68 WA2 0.8799
69 DTB 0.8794
70 CBE 0.8786
71 2OX 0.8784
72 S0B 0.8784
73 4Z0 0.8780
74 L2K 0.8780
75 1CM 0.8772
76 OLU 0.8772
77 1R5 0.8770
78 SJR 0.8768
79 REG 0.8767
80 LJ2 0.8767
81 CT0 0.8766
82 IJ4 0.8764
83 IW4 0.8761
84 72D 0.8761
85 CIU 0.8757
86 D9Q 0.8756
87 NFZ 0.8751
88 S0A 0.8745
89 L02 0.8741
90 JCQ 0.8739
91 MKN 0.8738
92 EYY 0.8735
93 4CN 0.8734
94 3KJ 0.8733
95 135 0.8727
96 HRG 0.8727
97 833 0.8725
98 EYJ 0.8724
99 Q2S 0.8723
100 47V 0.8718
101 0XR 0.8716
102 0UL 0.8711
103 JP5 0.8709
104 B5A 0.8703
105 TEF 0.8698
106 LI4 0.8696
107 7HV 0.8687
108 5PV 0.8686
109 AOY 0.8683
110 ZTW 0.8678
111 NZ4 0.8672
112 D8Y 0.8670
113 LJ1 0.8664
114 V15 0.8663
115 246 0.8656
116 52F 0.8656
117 RF2 0.8653
118 HAR 0.8651
119 9EG 0.8650
120 2MR 0.8649
121 DE7 0.8648
122 397 0.8641
123 0OP 0.8636
124 68C 0.8634
125 8CC 0.8633
126 6P3 0.8620
127 LPA 0.8620
128 JVD 0.8616
129 E6Q 0.8610
130 3IB 0.8609
131 122 0.8607
132 0RY 0.8606
133 LR2 0.8601
134 WT2 0.8589
135 4JK 0.8589
136 1Q1 0.8584
137 3G3 0.8573
138 CWP 0.8572
139 M5P 0.8572
140 7FZ 0.8571
141 4VC 0.8569
142 AX6 0.8566
143 5EZ 0.8562
144 DZ1 0.8560
145 FY8 0.8558
146 NRG 0.8557
147 1EB 0.8557
148 KLS 0.8554
149 BX4 0.8554
150 WDW 0.8542
151 J2N 0.8535
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2RHW; Ligand: C0E; 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: 2rhw.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2RHW; Ligand: C0E; 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: 2rhw.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2RHW; Ligand: C0E; 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: 2rhw.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2RHW; Ligand: C0E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2rhw.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback