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 2 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 2 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 2 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
Ligand no: 1; Ligand: HIS PRO PHE; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 HIS PRO PHE 1 1
2 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.662791 0.824561
3 HIS PRO 0.604938 0.962264
4 ACE PRO ALA PRO PHE 0.580645 0.827586
5 DHI PRO PHE HIS LEU LEU VAL TYR 0.573643 0.84127
6 PRO PHQ PHE 0.573034 0.793103
7 DPN PRO ARG 0.561224 0.813559
8 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.56 0.783333
9 TRP ASP ILE PRO PHE 0.56 0.783333
10 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.544643 0.852459
11 THR PRO PRO SER PRO PHE 0.539216 0.790323
12 ACE PHE HIS PRO ALA NH2 0.537736 0.894737
13 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.534351 0.779412
14 TRP PRO TRP 0.504951 0.927273
15 TYR PRO PHE PHE NH2 0.5 0.813559
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 VAL TYR PRO IAS HIS ALA 0.467742 0.828125
20 ALA THR PRO PHE GLN GLU 0.465347 0.766667
21 GLY SER ASP PRO PHE LYS 0.46087 0.774194
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 BOC HIS PRO PHE HIS STA LEU PHE 0.445255 0.768116
26 BOC HIS PRO PHE HIS LOV ILE HIS 0.445205 0.779412
27 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.440298 0.64
28 PHE ASN PHE PRO GLN ILE THR 0.436508 0.742424
29 BOC HIS PRO PHE ALA LOV ILE HIS 0.436242 0.779412
30 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.435065 0.779412
31 TYR TYR SER ILE ILE PRO HIS SER ILE 0.425373 0.768116
32 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.425373 0.768116
33 ALA DAL PRO PHE NIT 0.424779 0.671429
34 MDL 0.422414 0.723077
35 LYS PRO LYS 0.421053 0.851852
36 LEU PRO SER PHE GLU THR ALA LEU 0.419847 0.701493
37 ALA VAL PRO TRP 0.415929 0.87931
38 MAA LYS PRO PHE 0.415929 0.793103
39 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.414474 0.787879
40 HIS ALA GLY PRO ILE ALA 0.413793 0.836066
41 01B PRO PRO ALA NH2 0.413462 0.816667
42 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.412162 0.836066
43 GLU PHE SER PRO 0.411215 0.783333
44 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.410072 0.786885
45 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.408759 0.625
46 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.408163 0.815385
47 SER LEU PHE HIS 22G THR PRO 0.408163 0.768116
48 LEU ASN PHE PRO ILE SER PRO 0.406504 0.746269
49 HIS SER LEU PHE HIS PUK THR PRO 0.405405 0.791045
50 MAA LPH PRO PHE 4LZ 0.404412 0.684932
51 HIS ILE PHE SER 0.40367 0.672414
52 HIS VAL GLY PRO ILE ALA 0.403361 0.836066
53 PHE ASN ARG PRO VAL 0.403226 0.742424
54 HIS SER ILE THR TYR LEU LEU PRO VAL 0.402778 0.768116
55 B03 0.401961 0.821429
56 32U 0.401961 0.779661
57 PIV HIS PRO PHE HIS LPL TYR TYR SER 0.401316 0.742857
58 SER ASP ILE LEU PHE PRO ALA ASP SER 0.4 0.701493
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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