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Receptor
PDB id Resolution Class Description Source Keywords
3VCA 1.59 Å EC: 1.-.-.- QUATERNARY AMMONIUM OXIDATIVE DEMETHYLATION: X-RAY CRYSTALLO RESONANCE RAMAN AND UV-VISIBLE SPECTROSCOPIC ANALYSIS OF A T YPE DEMETHYLASE SINORHIZOBIUM MELILOTI RIESKE-TYPE MONONUCLEAR NON-HEME IRON N-DEMETHYLASE OXIDO
Ref.: QUATERNARY AMMONIUM OXIDATIVE DEMETHYLATION: X-RAY CRYSTALLOGRAPHIC, RESONANCE RAMAN, AND UV-VISIBLE SPECTROSCOPIC ANALYSIS OF A RIESKE-TYPE DEMETHYLASE J.AM.CHEM.SOC. V. 134 2823 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:502;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
FES A:501;
Part of Protein;
none;
submit data
175.82 Fe2 S2 S1[Fe...
GOL A:503;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PRO A:504;
Valid;
none;
submit data
115.13 C5 H9 N O2 C1C[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VCA 1.59 Å EC: 1.-.-.- QUATERNARY AMMONIUM OXIDATIVE DEMETHYLATION: X-RAY CRYSTALLO RESONANCE RAMAN AND UV-VISIBLE SPECTROSCOPIC ANALYSIS OF A T YPE DEMETHYLASE SINORHIZOBIUM MELILOTI RIESKE-TYPE MONONUCLEAR NON-HEME IRON N-DEMETHYLASE OXIDO
Ref.: QUATERNARY AMMONIUM OXIDATIVE DEMETHYLATION: X-RAY CRYSTALLOGRAPHIC, RESONANCE RAMAN, AND UV-VISIBLE SPECTROSCOPIC ANALYSIS OF A RIESKE-TYPE DEMETHYLASE J.AM.CHEM.SOC. V. 134 2823 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 3VCP - PRO C5 H9 N O2 C1C[C@H](N....
2 3VCA - PRO C5 H9 N O2 C1C[C@H](N....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3VCP - PRO C5 H9 N O2 C1C[C@H](N....
2 3VCA - PRO C5 H9 N O2 C1C[C@H](N....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 3VCP - PRO C5 H9 N O2 C1C[C@H](N....
2 3VCA - PRO C5 H9 N O2 C1C[C@H](N....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PRO; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO 1 1
2 YCP 0.769231 0.875
3 LPD 0.571429 0.722222
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VCA; Ligand: PRO; Similar sites found with APoc: 39
This union binding pocket(no: 1) in the query (biounit: 3vca.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 4I53 1C1 1.39665
2 4I54 1C1 1.69972
3 5F7R GLC GLC 1.9802
4 2OL1 UMP 2.04082
5 1U8V FAD 2.18447
6 5BSH PRO 2.52708
7 5FPE 3TR 2.58398
8 5Y5Q DUT 2.87356
9 4X7Q 3YR 2.88462
10 4UWJ 7L5 2.9484
11 4UWJ MYA 2.9484
12 4TXE 38F 3.40136
13 1UI0 URA 3.41463
14 5TO8 7FM 3.5461
15 1XK9 P34 3.72093
16 1OPK P16 3.8835
17 2H21 SAM 3.8835
18 3ESS 18N 3.91304
19 2YVK MRU 4.01069
20 5OCG 9R5 4.2328
21 6FA4 D1W 4.62428
22 4CRL C1I 4.91228
23 4KOA NDP 5.1051
24 4Y24 TD2 5.19481
25 2WM4 VGJ 5.33981
26 5YGF ASP GLN GLY ARG GLY ARG ARG ARG PRO 5.38117
27 3QJ4 FAD 5.55556
28 2BVD ISX 6.00707
29 5LDQ NAP 7.34463
30 4OOP DUP 7.83133
31 3L5R 47X 8.19672
32 4DVR 0LY 8.96226
33 5CLO NS8 10.1695
34 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 10.5263
35 5VM0 9EG 10.9375
36 3TAY MN0 11.6564
37 3SUD SUE 13.7931
38 3O9L LPN 14.7727
39 5VL2 9EG 17.4242
Pocket No.: 2; Query (leader) PDB : 3VCA; Ligand: PRO; 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: 3vca.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3VCA; Ligand: PRO; 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: 3vca.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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