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Receptor
PDB id Resolution Class Description Source Keywords
4DNJ 1.8 Å EC: 1.14.-.- THE CRYSTAL STRUCTURES OF 4-METHOXYBENZOATE BOUND CYP199A2 RHODOPSEUDOMONAS PALUSTRIS OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURES OF 4-METHOXYBENZOATE BOUND C AND CYP199A4: STRUCTURAL CHANGES ON SUBSTRATE BINDI THE IDENTIFICATION OF AN ANION BINDING SITE DALTON TRANS V. 41 8703 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ANN A:502;
Valid;
none;
submit data
152.147 C8 H8 O3 COc1c...
CL A:503;
Invalid;
none;
submit data
35.453 Cl [Cl-]
HEM A:501;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DNJ 1.8 Å EC: 1.14.-.- THE CRYSTAL STRUCTURES OF 4-METHOXYBENZOATE BOUND CYP199A2 RHODOPSEUDOMONAS PALUSTRIS OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURES OF 4-METHOXYBENZOATE BOUND C AND CYP199A4: STRUCTURAL CHANGES ON SUBSTRATE BINDI THE IDENTIFICATION OF AN ANION BINDING SITE DALTON TRANS V. 41 8703 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4DNJ - ANN C8 H8 O3 COc1ccc(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4DO1 Kd = 0.28 uM ANN C8 H8 O3 COc1ccc(cc....
2 4EGN Kd = 29.5 uM TWO C9 H10 O4 COc1ccc(cc....
3 4EGO Kd = 44.4 uM 1F1 C9 H7 N O2 c1cc(cc2c1....
4 4DNJ - ANN C8 H8 O3 COc1ccc(cc....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4DO1 Kd = 0.28 uM ANN C8 H8 O3 COc1ccc(cc....
2 4EGN Kd = 29.5 uM TWO C9 H10 O4 COc1ccc(cc....
3 4EGO Kd = 44.4 uM 1F1 C9 H7 N O2 c1cc(cc2c1....
4 4DNJ - ANN C8 H8 O3 COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ANN; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ANN 1 1
2 5O6 0.513514 0.818182
3 4MA 0.483871 0.611111
4 PHB 0.451613 0.789474
5 U4J 0.431818 0.857143
6 TWO 0.421053 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DNJ; Ligand: ANN; Similar sites found with APoc: 61
This union binding pocket(no: 1) in the query (biounit: 4dnj.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5G3N X28 None
2 5N0O SAM 1.50754
3 5OWC AYZ 1.63934
4 6EL3 NAP 1.83727
5 1QRP HH0 1.84049
6 2ZXI FAD 1.94175
7 5W8Q BU4 2.05128
8 3JZ0 APC 2.09059
9 3HSS MLA 2.38908
10 1H5R G1P 2.38908
11 4E5N NAD 2.42424
12 4P3H 25G 2.59067
13 3NJQ NJQ 2.59067
14 4EMV 0R9 2.65487
15 1LC8 33P 2.74725
16 5BQS 4VN 2.78638
17 1KOJ PAN 2.91262
18 1TO9 HMH 3.07692
19 2EFX NFA 3.30579
20 4YAG NAI 3.80623
21 1OPK MYR 4.12621
22 5DQ8 FLF 4.16667
23 2QZT PLM 4.5045
24 3OIG NAD 4.51128
25 4XB4 45D 4.60526
26 2QCD U5P 4.61538
27 5JNN 6LM 4.73684
28 2O4J VD4 4.79452
29 1SQ5 ADP 4.87013
30 3MEH THP 4.8951
31 3P7N FMN 5.03876
32 2QUN FUD 5.17241
33 5T9F TYR 5.33981
34 4O1Z MXM 5.33981
35 2RH1 CAU 5.58252
36 3NY4 SMX 5.66038
37 5WX3 COA 5.80808
38 4TWP AXI 5.90406
39 1R0X ATP 5.94406
40 6G5J EM8 6.06061
41 5X80 SAL 6.25
42 3VHE 42Q 6.40669
43 2HFN FMN 6.53595
44 6MJF SAH 6.73575
45 4BXK 1IU 6.79612
46 3H78 BE2 7.24234
47 4LA7 A1O 7.25076
48 3RYC GTP 7.69231
49 3ZCB ATP 8.08081
50 3ET1 ET1 8.59107
51 1K7L 544 8.68056
52 4XT8 TMQ 9.68992
53 4XT8 NAP 9.68992
54 6B5Q PPI CZS 2KY MLY 1XY 10.2222
55 5IWQ PLP 11.165
56 2BYC FMN 12.4088
57 5N7O 69Y 15.8371
58 2DYR PEK 28.2609
59 5XJN 88L 45.3883
60 1Q5D EPB 46.1165
61 5GWE GWM 46.1728
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