Receptor
PDB id Resolution Class Description Source Keywords
5NJA 1.4 Å EC: 3.4.-.- E. COLI MICROCIN-PROCESSING METALLOPROTEASE TLDD/E WITH ANGI ANALOGUE 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;
B:705;
A:504;
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;
D:702;
A:505;
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)...
HIS PRO PHE E:602;
F:602;
Valid;
Valid;
Atoms found MORE than expected: % Diff = 1.414;
Atoms found MORE than expected: % Diff = 1.414;
submit data
399.451 n/a O=C([...
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: HIS PRO PHE; Similar ligands found: 68
No: Ligand ECFP6 Tc MDL keys Tc
1 HIS PRO PHE 1 1
2 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.6 0.824561
3 ACE PRO ALA PRO PHE 0.580645 0.827586
4 DHI PRO PHE HIS LEU LEU VAL TYR 0.573643 0.84127
5 TYR PRO TYR 0.573034 0.844828
6 PRO PHQ PHE 0.573034 0.793103
7 DPN PRO ARG 0.561224 0.813559
8 THR PRO PRO SER PRO PHE 0.539216 0.790323
9 ACE PHE HIS PRO ALA NH2 0.537736 0.894737
10 TRP ASP ILE PRO PHE 0.534653 0.783333
11 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.534351 0.779412
12 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.508772 0.836066
13 TRP PRO TRP 0.504951 0.927273
14 TYR PRO PHE PHE NH2 0.5 0.813559
15 PHE SER HIS PRO GLN ASN THR 0.492188 0.828125
16 PHE PRO ARG 0.485437 0.779661
17 LYS PRO HIS SER ASP 0.474138 0.822581
18 DPN PRO DAR CYS NH2 0.472727 0.741935
19 BOC HIS PRO PHE HIS LOV ILE HIS 0.464286 0.764706
20 ASP LEU PRO PHE 0.462963 0.783333
21 BOC HIS PRO PHE HIS STA LEU PHE 0.462121 0.768116
22 ACE PRO ALA PRO TYR 0.460784 0.774194
23 DPN PRO DAR ILE NH2 0.460177 0.71875
24 DPN PRO DAR DTH NH2 0.460177 0.712121
25 ACE GLU HIS PHE ILE VAL PRO ASP LEU TYR 0.459259 0.868852
26 PHE CYS HIS PRO GLN ASN THR NH2 0.458015 0.8125
27 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.455172 0.815385
28 BOC HIS PRO PHE ALA LOV ILE HIS 0.454545 0.764706
29 PHE ASN PHE PRO GLN ILE THR 0.436508 0.742424
30 GLY SER ASP PRO PHE LYS 0.435897 0.774194
31 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.435065 0.779412
32 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 0.431373 0.775862
33 ALA THR PRO PHE GLN GLU 0.429752 0.770492
34 HIS PRO 0.428571 0.962264
35 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.426667 0.84127
36 TYR TYR SER ILE ILE PRO HIS SER ILE 0.425373 0.768116
37 ALA DAL PRO PHE NIT 0.424779 0.671429
38 HIS SER LEU PHE HIS PUK THR PRO 0.423611 0.791045
39 MDL 0.422414 0.723077
40 LYS PRO LYS 0.421053 0.851852
41 LEU PRO SER PHE GLU THR ALA LEU 0.419847 0.701493
42 ALA VAL PRO TRP 0.415929 0.87931
43 MAA LYS PRO PHE 0.415929 0.793103
44 PRO ALA PRO PHE PRO ALA NH2 0.415094 0.824561
45 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.414474 0.787879
46 HIS ALA GLY PRO ILE ALA 0.413793 0.836066
47 01B PRO PRO ALA NH2 0.413462 0.816667
48 PIV HIS PRO PHE HIS LPL TYR TYR SER 0.412162 0.714286
49 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.412162 0.836066
50 GLU PHE SER PRO 0.411215 0.783333
51 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.410072 0.786885
52 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.408759 0.625
53 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.408759 0.64
54 SER LEU PHE HIS 22G THR PRO 0.408163 0.768116
55 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.408163 0.815385
56 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.407407 0.75
57 LEU ASN PHE PRO ILE SER PRO 0.406504 0.746269
58 MAA LPH PRO PHE 4LZ 0.404412 0.684932
59 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.403846 0.828125
60 HIS ILE PHE SER 0.40367 0.672414
61 GLU GLU ASN ASP PRO ASP TYR 0.403509 0.790323
62 HIS VAL GLY PRO ILE ALA 0.403361 0.836066
63 PHE ASN ARG PRO VAL 0.403226 0.742424
64 MET TYR TRP TYR PRO TYR 0.402985 0.772727
65 HIS SER ILE THR TYR LEU LEU PRO VAL 0.402778 0.768116
66 32U 0.401961 0.779661
67 B03 0.401961 0.821429
68 J5K 0.401961 0.830508
Similar Ligands (3D)
Ligand no: 1; Ligand: HIS PRO PHE; 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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