Receptor
PDB id Resolution Class Description Source Keywords
1XF1 1.9 Å EC: 3.4.21.- STRUCTURE OF C5A PEPTIDASE- A KEY VIRULENCE FACTOR FROM STREPTOCOCCUS STREPTOCOCCUS PYOGENES C5A PEPTIDASE HYDROLASE
Ref.: STRUCTURE OF THE STREPTOCOCCAL CELL WALL C5A PEPTIDASE PROC.NATL.ACAD.SCI.USA V. 102 18391 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1107;
B:1108;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CA A:1109;
B:1110;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
CIT A:1101;
A:1103;
A:1105;
B:1102;
B:1104;
B:1106;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XF1 1.9 Å EC: 3.4.21.- STRUCTURE OF C5A PEPTIDASE- A KEY VIRULENCE FACTOR FROM STREPTOCOCCUS STREPTOCOCCUS PYOGENES C5A PEPTIDASE HYDROLASE
Ref.: STRUCTURE OF THE STREPTOCOCCAL CELL WALL C5A PEPTIDASE PROC.NATL.ACAD.SCI.USA V. 102 18391 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1XF1 - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1XF1 - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1XF1 - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XF1; Ligand: CIT; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 1xf1.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1I2B NAD 0.0427 0.42527 1.48515
2 3AI7 TPP 0.04543 0.40009 1.56438
3 1U3D FAD 0.01931 0.41943 2.1611
4 2J4D FAD 0.03174 0.40263 2.47619
5 1XSE NDP 0.03654 0.41284 2.71186
6 1Q5H DUD 0.03006 0.40178 2.72109
7 4PIV NDP 0.00541 0.45818 2.72727
8 1KQB BEZ 0.01957 0.41194 3.22581
9 1KQB FMN 0.01882 0.41152 3.22581
10 3SVJ 4LI 0.02141 0.40563 3.94089
11 4RGQ 13P 0.02565 0.41377 4.07609
12 4RGQ 1GP 0.03401 0.40926 4.07609
13 3CH6 NAP 0.04318 0.4239 4.1958
14 3CH6 311 0.04318 0.4239 4.1958
15 4O1M NAD 0.01641 0.42965 5.07937
16 4GKV NAD 0.03166 0.412 5.35714
17 1N7G GDR 0.02383 0.43942 5.77428
18 2ZAT NAP 0.03351 0.40473 6.15385
19 1Q1Y BB2 0.01523 0.40285 7.32984
20 4P86 5GP 0.007364 0.42042 8.19672
21 4R84 CSF 0.01847 0.40565 8.74751
22 4W6Z 8ID 0.04867 0.4024 8.93372
23 1RE0 AFB 0.004867 0.42577 9.7561
24 4EO3 FMN 0.02075 0.40651 11.1801
Pocket No.: 2; Query (leader) PDB : 1XF1; Ligand: CIT; 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: 1xf1.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1XF1; Ligand: CIT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1xf1.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1XF1; Ligand: CIT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1xf1.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1XF1; Ligand: CIT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1xf1.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1XF1; Ligand: CIT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1xf1.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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