Receptor
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
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+]
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...
ASP ARG VAL TYR F:601;
E:601;
 Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.103;
Atoms found LESS than expected: % Diff = 0.103;
 submit data
493.537 n/a O=C([...
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: ASP ARG VAL TYR; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP ARG VAL TYR 1 1
2 ASP ASP ASP ASP TYR 0.618421 0.826087
3 ASP GLU LEU GLU ILE LYS ALA TYR 0.495575 0.882353
4 GLU THR LEU GLU ASP SER VAL PHE 0.483146 0.72549
5 VAL TYR 0.480519 0.822222
6 TYR VAL ASP GLY ALA 0.473684 0.84
7 SER GLN ASN TYR 0.472527 0.769231
8 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.465347 0.914894
9 ASP ARG VAL TYR ILE HIS PRO PHE 0.463415 0.714286
10 PRO GLY VAL TYR 0.463158 0.763636
11 ASP SEP TYR GLU VAL LEU ASP LEU 0.46281 0.77193
12 ASP ALA ASP GLU TYR LEU 0.460784 0.956522
13 GLU VAL TYR GLU SER 0.459184 0.857143
14 TYR GLN PHE 0.455556 0.829787
15 GLU THR HPH TYR VAL ASP 0.451327 0.781818
16 ALA THR ALA ALA ALA THR GLU ALA TYR 0.45 0.875
17 GLU THR PHE TYR VAL ASP GLY 0.445455 0.796296
18 GLU PRO VAL GLU THR THR ASP TYR 0.445378 0.68254
19 ASP PHE GLU ASP TYR GLU PHE ASP 0.441176 0.803922
20 TYR ASP GLN ILE LEU 0.441176 1
21 ALA GLU THR PHE TYR VAL ASP GLY 0.440367 0.86
22 ACE MET GLU GLU VAL PHE 0.438776 0.711538
23 GLU GLU GLN GLU GLU TYR 0.436782 0.847826
24 ALA GLU THR PHE 0.434783 0.829787
25 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.432203 0.737705
26 ARG ARG GLU VAL HIS THR TYR TYR 0.429688 0.641791
27 SER ARG MET GLU GLU VAL ASP 0.428571 0.678571
28 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.427419 0.703125
29 THR ASN GLU TYR TYR VAL 0.427083 0.877551
30 LEU ALA ILE TYR SER 0.425743 0.857143
31 TYR SER ALA 0.423529 0.76
32 ASP PHE GLU GLU ILE 0.42268 0.847826
33 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.422414 0.826923
34 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.420635 0.803571
35 TYR LEU VAL VAL VAL GLY ALA VAL GLY VAL 0.415094 0.857143
36 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.411765 0.830189
37 GLN SER TYR TPO VAL 0.411215 0.728814
38 ASP PHE SER ILE 0.410526 0.745098
39 CYS THR GLU LEU LYS LEU SER ASP TYR 0.409836 0.8
40 SER LEU TYR LEU THR VAL ALA THR LEU 0.409091 0.803922
41 ARG TYR GLY PHE VAL ALA ASN PHE 0.408 0.716667
42 MET ASN TYR ASP ILE 0.406593 0.933333
43 LYS TYR LYS 0.406593 0.745098
44 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.404255 0.628571
45 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.403361 0.811321
46 SER GLN TYR TYR TYR ASN SER LEU 0.401869 0.814815
47 THR ASN GLU TYR LYS VAL 0.401869 0.826923
48 SER LEU TYR ASN VAL VAL ALA THR LEU 0.401709 0.807692
49 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.401639 0.8
50 ARG GLY TYR VAL TYR GLN GLY LEU 0.401639 0.741379
51 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.401639 0.781818
52 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.401639 0.830189
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP ARG VAL TYR; 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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