Receptor
PDB id Resolution Class Description Source Keywords
4DO1 2 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURES OF 4-METHOXYBENZOATE BOUND CYP199A4 RHODOPSEUDOMONAS PALUSTRIS CYTOCHROME P450 SECONDARY METABOLITES BIOSYNTHESIS TRANSPOCATABOLISM 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;
B:502;
C:502;
D:502;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.28 uM
152.147 C8 H8 O3 COc1c...
CL A:505;
B:506;
C:505;
D:505;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:504;
B:505;
C:504;
D:504;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HEM A:501;
B:501;
C:501;
D:501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
SO4 A:503;
B:503;
B:504;
C:503;
D:503;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DO1 2 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURES OF 4-METHOXYBENZOATE BOUND CYP199A4 RHODOPSEUDOMONAS PALUSTRIS CYTOCHROME P450 SECONDARY METABOLITES BIOSYNTHESIS TRANSPOCATABOLISM 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 (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 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....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 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 922 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: 5
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 TWO 0.421053 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DO1; Ligand: ANN; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 4do1.bio3) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CHR 4NC 0.02097 0.40023 1.45985
2 3W54 RNB 0.0451 0.40445 2.12766
3 1TO9 HMH 0.009447 0.40249 2.30769
4 1H9G COA MYR 0.0378 0.40003 2.46914
5 4U0S ADP 0.01349 0.41133 2.61628
6 5BYZ 4WE 0.01025 0.4393 2.87356
7 3LCV SAM 0.02736 0.40388 3.20285
8 1GEG GLC 0.002881 0.41382 3.51562
9 5EHR 5OD 0.01942 0.40507 3.90244
10 5ECP ATP 0.02538 0.42445 4.14634
11 5UIU 8CG 0.03706 0.40988 4.33437
12 5WQJ 7N3 0.01163 0.40513 4.3771
13 2EFX NFA 0.01532 0.40075 4.40771
14 4XB4 45D 0.03233 0.41301 4.60526
15 5X8G S0N 0.04019 0.41481 4.87805
16 5HGZ ACO 0.01767 0.42201 4.93827
17 2RH1 CAU 0.01958 0.40276 5.85366
18 1M13 HYF 0.04645 0.40498 6.01266
19 1VPV PLM 0.03274 0.40577 6.66667
20 5N7O 69Y 0.004657 0.437 7.23982
21 2ZXG S23 0.04149 0.40274 7.31707
22 3ZLM ANP 0.01097 0.42299 10.1064
23 1YMT DR9 0.03884 0.40435 11.3821
24 5A8E XTK 0.02841 0.40384 11.4286
25 5OCA 9QZ 0.01326 0.40599 12.9032
26 5IBE 69M 0.008871 0.44884 31.8182
27 3CV9 VDX 0.005781 0.45496 40.7317
Pocket No.: 2; Query (leader) PDB : 4DO1; Ligand: ANN; Similar sites found: 11
This union binding pocket(no: 2) in the query (biounit: 4do1.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B9Z CO2 0.03858 0.4013 1.54639
2 2AJ4 GLA 0.01788 0.40003 2.92683
3 1JPA ANP 0.01455 0.40172 3.20513
4 1KNM LAT 0.02696 0.40675 4.61538
5 5GK9 ACO 0.01987 0.40443 4.71014
6 2Z9I GLY ALA THR VAL 0.01309 0.41453 4.87805
7 3MYZ TFX 0.0006487 0.49378 5
8 2D24 XYS XYS 0.02201 0.40908 5.60976
9 4PTN PYR 0.007075 0.42784 6.99708
10 1YQC GLV 0.0003289 0.47353 7.05882
11 2WH8 II2 0.01069 0.40221 40
Pocket No.: 3; Query (leader) PDB : 4DO1; Ligand: ANN; Similar sites found: 7
This union binding pocket(no: 3) in the query (biounit: 4do1.bio4) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5G3N X28 0.01642 0.41194 None
2 4EKQ NPO 0.02568 0.40144 1.60428
3 1KOJ PAN 0.01667 0.41141 2.92683
4 5ISY NAD 0.02197 0.40355 3.0888
5 4CLI 5P8 0.04417 0.40825 3.66972
6 5T9F TYR 0.0401 0.41109 8.85609
7 5X80 SAL 0.0118 0.40544 10
Pocket No.: 4; Query (leader) PDB : 4DO1; Ligand: ANN; Similar sites found: 7
This union binding pocket(no: 4) in the query (biounit: 4do1.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M5B BN1 0.04713 0.44062 2.28137
2 1YOK P6L 0.04296 0.40771 2.73438
3 1GHE ACO 0.02076 0.41501 2.82486
4 4D42 NAP 0.02902 0.43129 6.09756
5 4D42 W0I 0.02902 0.43129 6.09756
6 1MGP PLM 0.01722 0.42072 6.38978
7 5JO1 6LM 0.02994 0.40047 11.0448
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