Receptor
PDB id Resolution Class Description Source Keywords
5AK8 1.48 Å EC: 3.5.3.- STRUCTURE OF C351A MUTANT OF PORPHYROMONAS GINGIVALIS PEPTID DEIMINASE PORPHYROMONAS GINGIVALIS HYDROLASE PPAD
Ref.: CRYSTAL STRUCTURE OF PORPHYROMONAS GINGIVALIS PEPTIDYLARGININE DEIMINASE: IMPLICATIONS FOR AUTOIM RHEUMATOID ARTHRITIS. ANN.RHEUM.DIS. V. 75 1255 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1477;
A:1469;
A:1472;
A:1475;
A:1473;
A:1480;
A:1468;
A:1479;
A:1471;
A:1483;
A:1478;
A:1484;
A:1482;
A:1470;
A:1467;
A:1476;
A:1474;
A:1481;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
ALA ARG A:1001;
 Valid;
 none;
 submit data
245.283 n/a O=C([...
NA A:1466;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AK8 1.48 Å EC: 3.5.3.- STRUCTURE OF C351A MUTANT OF PORPHYROMONAS GINGIVALIS PEPTID DEIMINASE PORPHYROMONAS GINGIVALIS HYDROLASE PPAD
Ref.: CRYSTAL STRUCTURE OF PORPHYROMONAS GINGIVALIS PEPTIDYLARGININE DEIMINASE: IMPLICATIONS FOR AUTOIM RHEUMATOID ARTHRITIS. ANN.RHEUM.DIS. V. 75 1255 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5AK8 - ALA ARG n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5AK8 - ALA ARG n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5AK8 - ALA ARG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA ARG; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ARG 1 1
2 ALA LYS 0.56 0.804878
3 ARG SER ARG 0.55 0.829787
4 MET ALA ARG 0.538462 0.851064
5 ARG GLU 0.517241 0.928571
6 ALA GLN 0.510204 0.690476
7 ARG VAL 0.509091 0.952381
8 LYS ARG LYS 0.492308 0.906977
9 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.476923 0.952381
10 VAL ALA ARG SER 0.463768 0.869565
11 ARG ARG ALA ALA 0.462687 0.930233
12 ALA LEU 0.44898 0.604651
13 ALA PTR ARG 0.448718 0.714286
14 PAC DLY DLY DAR 0.447368 0.8125
15 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.445946 0.8125
16 ALA ARG 9AT 0.444444 0.829787
17 MBN ABN RNG GLY VAL ARG 0.4375 0.666667
18 AAR 0.4375 0.825
19 ALA ARG TPO LYS 0.425 0.727273
20 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.423077 0.722222
21 DAR 0.42 0.780488
22 ARG 0.42 0.780488
23 ARG ASP ARG ALA ALA LYS LEU 0.417722 0.869565
24 ALA ARG LYS LEU ASP 0.410256 0.833333
25 ARG ARG GLY LEU NH2 0.408451 0.808511
26 ARG ASP ALA ALA 0.405797 0.930233
27 ARG ASP 0.403226 0.906977
28 ARG ARG GLY ILE NH2 0.402778 0.808511
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ARG; Similar ligands found: 6
No: Ligand Similarity coefficient
1 6DB 0.9258
2 OLN 0.9049
3 M3R 0.8876
4 1EC 0.8872
5 O77 0.8731
6 JAA 0.8619
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AK8; Ligand: ALA ARG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5ak8.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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