Receptor
PDB id Resolution Class Description Source Keywords
3R1Z 1.9 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF NYSGRC ENOLASE TARGET 200555, A PUTATIV DIPEPTIDE EPIMERASE FROM FRANCISELLA PHILOMIRAGIA : COMPLEXA LA-L-GLU AND L-ALA-D-GLU FRANCISELLA PHILOMIRAGIA SUBSP. PHILOMORGANISM_TAXID: 484022 ENOLASE STRUCTURAL GENOMICS PUTATIVE EPIMERASE PSI-BIOLOGYORK STRUCTURAL GENOMICS RESEARCH CONSORTIUM NYSGRC ISOME
Ref.: HOMOLOGY MODELS GUIDE DISCOVERY OF DIVERSE ENZYME SPECIFICITIES AMONG DIPEPTIDE EPIMERASES IN THE ENO SUPERFAMILY. PROC.NATL.ACAD.SCI.USA V. 109 4122 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA DGL B:480;
Valid;
none;
submit data
217.201 n/a O=C([...
ALA GLU A:482;
Valid;
none;
submit data
202.21 n/a O=C(N...
GOL A:960;
A:962;
B:961;
B:963;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:380;
A:381;
B:380;
B:381;
B:382;
B:383;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R1Z 1.9 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF NYSGRC ENOLASE TARGET 200555, A PUTATIV DIPEPTIDE EPIMERASE FROM FRANCISELLA PHILOMIRAGIA : COMPLEXA LA-L-GLU AND L-ALA-D-GLU FRANCISELLA PHILOMIRAGIA SUBSP. PHILOMORGANISM_TAXID: 484022 ENOLASE STRUCTURAL GENOMICS PUTATIVE EPIMERASE PSI-BIOLOGYORK STRUCTURAL GENOMICS RESEARCH CONSORTIUM NYSGRC ISOME
Ref.: HOMOLOGY MODELS GUIDE DISCOVERY OF DIVERSE ENZYME SPECIFICITIES AMONG DIPEPTIDE EPIMERASES IN THE ENO SUPERFAMILY. PROC.NATL.ACAD.SCI.USA V. 109 4122 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 3R1Z - ALA GLU 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 44 families.
1 3R1Z - ALA GLU 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 35 families.
1 3R1Z - ALA GLU n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA DGL; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA DGL 1 1
2 ALA GLN 0.717949 1
3 ALA ZGL 0.675 0.96875
4 LEU GLU 0.636364 0.911765
5 ASP GLU 0.604651 0.9375
6 ALA LYS 0.568182 0.783784
7 ALA GLU ASP ASP VAL GLU 0.551724 0.815789
8 ALA LEU 0.536585 0.764706
9 ARG GLU 0.509434 0.714286
10 ALA ARG 0.5 0.690476
11 ALA GLU 0.478261 0.967742
12 ALA GLU ALA VAL PRO TRP LYS SER GLU 0.473684 0.911765
13 ALA LYS GLU LYS SER ASP 0.439394 0.704545
14 LYS GLU LYS 0.438596 0.789474
15 ALA GLU THR PHE 0.426471 0.756098
16 DAL DAL 0.425 0.71875
17 ALA ALA 0.425 0.71875
18 ALA PHE 0.423077 0.764706
19 ALA GLU ALA ALA GLN ALA 0.415385 0.911765
20 GLU VAL 0.408163 0.911765
21 ALA LEU ALA LEU 0.407407 0.852941
22 ALA ASP SER ASN PRO ILE ARG PRO VAL THR 0.403846 0.769231
23 ILE GLU ILE 0.403509 0.885714
24 GLU ASP LEU 0.403509 0.861111
25 ALA FGA API DAL DAL 0.4 0.911765
Ligand no: 2; Ligand: ALA GLU; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA GLU 1 1
2 ASN GLU 0.595745 0.852941
3 ALA DGL 0.478261 0.967742
4 ALA ZGL 0.468085 0.9375
5 LYS GLY GLU 0.45 0.763158
6 VAL ASP ASP ASP MET 0.433333 0.731707
7 ALA GLU ALA VAL PRO TRP LYS SER GLU 0.409836 0.882353
8 ALA ALA 0.404762 0.741935
9 DAL DAL 0.404762 0.741935
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R1Z; Ligand: ALA DGL; 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: 3r1z.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3R1Z; Ligand: ALA GLU; 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: 3r1z.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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