Receptor
PDB id Resolution Class Description Source Keywords
5CIC 2.1 Å EC: 1.11.1.5 COMPLEX OF YEAST CYTOCHROME C PEROXIDASE (W191G) BOUND TO 3- AMINOBENZOTRIFLUORIDE WITH ISO-1 CYTOCHROME C SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) ELECTRON TRANSFER HEME PROTEINS ELECTRON HOPPING MULTI-STTUNNELING PHOTOCHEMISTRY ELECTRON TRANSPORT-OXIDOREDUCTAS
Ref.: CONSTRAINTS ON THE RADICAL CATION CENTER OF CYTOCHR PEROXIDASE FOR ELECTRON TRANSFER FROM CYTOCHROME C. BIOCHEMISTRY V. 55 4807 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:301;
C:301;
B:201;
D:201;
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...
51R C:302;
A:302;
Valid;
Valid;
none;
none;
submit data
161.124 C7 H6 F3 N c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CIC 2.1 Å EC: 1.11.1.5 COMPLEX OF YEAST CYTOCHROME C PEROXIDASE (W191G) BOUND TO 3- AMINOBENZOTRIFLUORIDE WITH ISO-1 CYTOCHROME C SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) ELECTRON TRANSFER HEME PROTEINS ELECTRON HOPPING MULTI-STTUNNELING PHOTOCHEMISTRY ELECTRON TRANSPORT-OXIDOREDUCTAS
Ref.: CONSTRAINTS ON THE RADICAL CATION CENTER OF CYTOCHR PEROXIDASE FOR ELECTRON TRANSFER FROM CYTOCHROME C. BIOCHEMISTRY V. 55 4807 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5CIC - 51R C7 H6 F3 N c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5CIC - 51R C7 H6 F3 N c1cc(cc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5CIC - 51R C7 H6 F3 N c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 51R; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 51R 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CIC; Ligand: 51R; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 5cic.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5GJO PLP 0.01732 0.40242 4.62963
2 2G50 ALA 0.004567 0.41204 5.55556
3 3E9I XAH 0.03526 0.40868 5.55556
4 2IV3 UDP 0.02286 0.4051 6.43275
5 4L3L 5FI 0.005852 0.45172 6.48148
6 1RE8 BD2 0.003364 0.48103 7.40741
7 1OE0 TTP 0.02337 0.41293 7.40741
8 1G51 AMP 0.008723 0.40377 7.40741
9 3BXF 13P 0.02075 0.40249 7.84314
10 4UUG PXG 0.02979 0.4043 8.33333
11 2EW1 GNP 0.01825 0.41212 11.4428
12 5UIU 8CG 0.04822 0.40233 14.8148
13 5O4J PJL 0.02774 0.41176 16.6667
14 5UKL SIX 0.02404 0.41067 16.6667
15 2RDE C2E 0.01739 0.40116 22.2222
Pocket No.: 2; Query (leader) PDB : 5CIC; Ligand: 51R; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5cic.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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