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 12 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 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 : 4DNJ; Ligand: ANN; Similar sites found: 23
This union binding pocket(no: 1) in the query (biounit: 4dnj.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5G3N X28 0.01887 0.40565 None
2 1QRP HH0 0.04232 0.40231 1.84049
3 4E5N NAD 0.04643 0.40645 2.42424
4 3NJQ NJQ 0.01562 0.40364 2.59067
5 1KOJ PAN 0.02432 0.40028 2.91262
6 1TO9 HMH 0.007869 0.40497 3.07692
7 2EFX NFA 0.01197 0.40337 3.30579
8 5DQ8 FLF 0.02027 0.41613 4.16667
9 2QZT PLM 0.02228 0.41577 4.5045
10 4XB4 45D 0.01996 0.42578 4.60526
11 5JNN 6LM 0.0175 0.4097 4.73684
12 2QUN FUD 0.01977 0.40152 5.17241
13 4ZOM 4Q3 0.03873 0.40107 5.33333
14 3S7O LBV 0.03825 0.41039 5.53936
15 2RH1 CAU 0.009728 0.41502 5.58252
16 1R0X ATP 0.009752 0.4066 5.94406
17 5X80 SAL 0.008711 0.41408 6.25
18 3RYC GTP 0.03448 0.40341 7.69231
19 3ET1 ET1 0.02761 0.40267 8.59107
20 5N7O 69Y 0.01233 0.41306 15.8371
21 5XJN 88L 0.0002381 0.41669 45.3883
22 1Q5D EPB 0.01241 0.41756 46.1165
23 5GWE GWM 0.0001965 0.43697 46.1728
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