Receptor
PDB id Resolution Class Description Source Keywords
4LXH 2.02 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF THE S105A MUTANT OF A CARBON-CARBON BON HYDROLASE, DXNB2 FROM SPHINGOMONAS WITTICHII RW1, IN COMPLEC L HOPDA SPHINGOMONAS WITTICHII RW1 CARBON-CARBON BOND HYDROLASE ROSSMANN FOLD ALPHA/BETA HYDRFOLD CYTOSOLIC HYDROLASE
Ref.: THE LID DOMAIN OF THE MCP HYDROLASE DXNB2 CONTRIBUT REACTIVITY TOWARD RECALCITRANT PCB METABOLITES. BIOCHEMISTRY V. 52 5685 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C1E A:301;
Valid;
none;
submit data
252.65 C12 H9 Cl O4 c1ccc...
NA A:302;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LXH 2.02 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF THE S105A MUTANT OF A CARBON-CARBON BON HYDROLASE, DXNB2 FROM SPHINGOMONAS WITTICHII RW1, IN COMPLEC L HOPDA SPHINGOMONAS WITTICHII RW1 CARBON-CARBON BOND HYDROLASE ROSSMANN FOLD ALPHA/BETA HYDRFOLD CYTOSOLIC HYDROLASE
Ref.: THE LID DOMAIN OF THE MCP HYDROLASE DXNB2 CONTRIBUT REACTIVITY TOWARD RECALCITRANT PCB METABOLITES. BIOCHEMISTRY V. 52 5685 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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)....
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: C1E; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 C1E 1 1
2 HPZ 0.469388 0.863636
3 HPX 0.469388 0.863636
4 173 0.404762 0.681818
Similar Ligands (3D)
Ligand no: 1; Ligand: C1E; Similar ligands found: 135
No: Ligand Similarity coefficient
1 C0E 0.9516
2 HPK 0.9353
3 PHQ DAL 0.9110
4 KPV 0.9033
5 N5B 0.9031
6 FTK 0.9008
7 LJ5 0.8995
8 0QA 0.8993
9 FY8 0.8992
10 LVB 0.8991
11 BSU 0.8990
12 Q2S 0.8978
13 SQM 0.8964
14 8CV 0.8961
15 FHV 0.8950
16 0OP 0.8943
17 V15 0.8926
18 GHQ 0.8926
19 F91 0.8915
20 L2K 0.8911
21 PHQ ALA 0.8898
22 TCW 0.8894
23 AX5 0.8894
24 39R 0.8891
25 BZM 0.8890
26 2J5 0.8889
27 P4T 0.8883
28 68B 0.8874
29 RE4 0.8871
30 0QR 0.8870
31 SZA 0.8866
32 G30 0.8864
33 536 0.8853
34 C0Y 0.8844
35 6H2 0.8839
36 STL 0.8837
37 RE2 0.8837
38 3IP 0.8834
39 0OM 0.8833
40 CMZ 0.8832
41 9JT 0.8827
42 BSA 0.8824
43 5ER 0.8824
44 EMU 0.8812
45 OJD 0.8812
46 E6Q 0.8810
47 0X2 0.8804
48 PIT 0.8795
49 D26 0.8793
50 C4E 0.8788
51 5VU 0.8783
52 D25 0.8782
53 00G 0.8782
54 IPL 0.8779
55 IJ6 0.8777
56 D4G 0.8777
57 TPM 0.8772
58 JM6 0.8766
59 7EH 0.8760
60 83D 0.8755
61 IEE 0.8753
62 C0V 0.8752
63 7XX 0.8746
64 0QV 0.8743
65 4KJ 0.8742
66 531 0.8738
67 PTB 0.8736
68 JF5 0.8736
69 D53 0.8735
70 WA1 0.8734
71 6KJ 0.8730
72 0RY 0.8729
73 1Q2 0.8721
74 0LA 0.8720
75 NQ7 0.8718
76 7FZ 0.8716
77 AEY 0.8715
78 EXG 0.8710
79 0XR 0.8709
80 JM8 0.8708
81 VJJ 0.8705
82 B5A 0.8705
83 M5P 0.8703
84 11X 0.8703
85 0DJ 0.8701
86 5WK 0.8699
87 4CN 0.8699
88 WCU 0.8698
89 BXS 0.8698
90 LI4 0.8696
91 CBE 0.8695
92 5C1 0.8694
93 PHQ THR 0.8692
94 LZ5 0.8690
95 S7V 0.8683
96 SJR 0.8683
97 DE7 0.8683
98 JM7 0.8683
99 4ZF 0.8683
100 848 0.8673
101 PHQ DTH 0.8664
102 JVB 0.8656
103 RNK 0.8644
104 1KJ 0.8639
105 6IP 0.8636
106 B7U 0.8635
107 SFY 0.8635
108 3CX 0.8632
109 2L2 0.8629
110 QC1 0.8628
111 NAL 0.8617
112 72D 0.8616
113 IW4 0.8614
114 BC3 0.8614
115 1HR 0.8607
116 47V 0.8606
117 4Z0 0.8600
118 S0B 0.8600
119 9F5 0.8598
120 JOT 0.8595
121 MHB 0.8591
122 LJ2 0.8590
123 LR2 0.8589
124 A0R 0.8587
125 VGV 0.8582
126 M77 0.8579
127 JON 0.8564
128 G2V 0.8562
129 MH5 0.8558
130 NK5 0.8545
131 OA5 0.8542
132 WG8 0.8538
133 6P3 0.8537
134 DZ1 0.8513
135 AHR AHR 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LXH; Ligand: C1E; 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: 4lxh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4LXH; Ligand: C1E; 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: 4lxh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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