Receptor
PDB id Resolution Class Description Source Keywords
5NJC 1.35 Å EC: 3.4.-.- E. COLI MICROCIN-PROCESSING METALLOPROTEASE TLDD/E (TLDD E26 WITH HEXAPEPTIDE BOUND ESCHERICHIA COLI STR. K-12 SUBSTR. MG1ORGANISM_TAXID: 511145 METALLOPROTEASE MICROCIN CCDA DNA GYRASE HYDROLASE
Ref.: THE ORIGINS OF SPECIFICITY IN THE MICROCIN-PROCESSI PROTEASE TLDD/E. STRUCTURE V. 25 1549 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA C:504;
D:706;
A:504;
B:706;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
VAL LEU GLU ASP ARG ILE E:600;
F:600;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.173;
Atoms found LESS than expected: % Diff = 0.058;
submit data
613.733 n/a O=C([...
EDO C:503;
B:705;
D:702;
B:704;
D:705;
A:503;
B:702;
B:703;
D:704;
D:703;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MES D:701;
C:502;
B:701;
A:502;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
ZN C:501;
A:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NJ9 1.25 Å EC: 3.4.-.- E. COLI MICROCIN-PROCESSING METALLOPROTEASE TLDD/E WITH DRVY ANGIOTENSIN FRAGMENT BOUND ESCHERICHIA COLI K-12 METALLOPROTEASE MICROCIN CCDA DNA GYRASE HYDROLASE
Ref.: THE ORIGINS OF SPECIFICITY IN THE MICROCIN-PROCESSI PROTEASE TLDD/E. STRUCTURE V. 25 1549 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5NJ9 - ASP ARG VAL TYR n/a n/a
2 5NJC - VAL LEU GLU ASP ARG ILE n/a n/a
3 5NJB - BB2 C19 H35 N3 O5 CCCCC[C@H]....
4 5NJF - ALA ALA ALA ALA ALA n/a n/a
5 5NJA - HIS PRO PHE n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5NJ9 - ASP ARG VAL TYR n/a n/a
2 5NJC - VAL LEU GLU ASP ARG ILE n/a n/a
3 5NJB - BB2 C19 H35 N3 O5 CCCCC[C@H]....
4 5NJF - ALA ALA ALA ALA ALA n/a n/a
5 5NJA - HIS PRO PHE n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5NJ9 - ASP ARG VAL TYR n/a n/a
2 5NJC - VAL LEU GLU ASP ARG ILE n/a n/a
3 5NJB - BB2 C19 H35 N3 O5 CCCCC[C@H]....
4 5NJF - ALA ALA ALA ALA ALA n/a n/a
5 5NJA - HIS PRO PHE n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: VAL LEU GLU ASP ARG ILE; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL LEU GLU ASP ARG ILE 1 1
2 ALA LEU LYS ILE ASP ASN LEU ASP 0.510204 0.804348
3 GLY ILE ASP ASP GLY MET ASN LEU ASN ILE 0.5 0.853659
4 ACE ASP LEU GLN THR SER ILE 0.494737 0.804348
5 THR LEU ILE ASP LEU THR GLU LEU ILE 0.489583 0.880952
6 ALA ASP LYS ILE ASP ASN LEU ASP 0.484848 0.804348
7 ALA LEU LYS ILE ASP ASN MET ASP 0.46729 0.74
8 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.444444 0.74
9 ALA GLU LYS ASP GLU LEU 0.438202 0.837209
10 ALA THR LYS ILE ASP ASN LEU ASP 0.429907 0.755102
11 ASP LEU LYS ILE ASP ASN LEU ASP 0.428571 0.804348
12 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.425743 0.755102
13 ALA ARG LYS ILE ASP ASN LEU ASP 0.424779 0.698113
14 SER LEU LYS ILE ASP ASN LEU ASP 0.420561 0.755102
15 ALA GLU ASP ASP VAL GLU 0.418605 0.875
16 SER ASP LYS ILE ASP ASN LEU ASP 0.411215 0.755102
17 TYR ASP GLN ILE ILE ILE 0.409091 0.945946
18 ILE LEU ASN ALA MET ILE ALA LYS ILE 0.40367 0.770833
19 ALA LEU ALA LEU 0.402597 0.864865
20 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.401961 0.679245
21 SER ALA LYS ILE ASP ASN LEU ASP 0.401786 0.755102
22 VAL LEU CIR ASP ASP LEU LEU GLU ALA 0.4 0.765957
23 GLU ASP LEU 0.4 0.972973
Similar Ligands (3D)
Ligand no: 1; Ligand: VAL LEU GLU ASP ARG ILE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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