Receptor
PDB id Resolution Class Description Source Keywords
4JWI 1.9 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH SHEEP BAC7(35-43) ESCHERICHIA COLI CHAPERONE PEPTIDE BINDING ANTIMICROBIAL PEPTIDE CHAPERONEANTIBIOTIC COMPLEX
Ref.: STRUCTURAL IDENTIFICATION OF DNAK BINDING SITES WIT BOVINE AND SHEEP BACTENECIN BAC7. PROTEIN PEPT.LETT. V. 21 407 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:703;
A:701;
B:701;
A:702;
B:702;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 C:36;
D:36;
 Valid;
Valid;
 none;
none;
 submit data
1052.36 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EZW 1.8 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH THE DESIGNER PEPTIDE NRLLLTG ESCHERICHIA COLI CHAPERONE CHAPERONE-PEPTIDE BINDING PROTEIN COMPLEX
Ref.: STRUCTURAL STUDIES ON THE FORWARD AND REVERSE BINDI OF PEPTIDES TO THE CHAPERONE DNAK. J.MOL.BIOL. V. 425 2463 2013
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 4EZX Kd = 1.6 uM ASN ARG LEU MET LEU THR GLY n/a n/a
2 4R5I Kd ~ 10 uM ASN ARG LEU LEU LEU THR GLY n/a n/a
3 4JWI - PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 n/a n/a
4 4EZQ Kd = 6.3 uM PRO PRO ARG PRO ILE TYR ASN ARG ASN n/a n/a
5 4EZR Kd = 6.3 uM SER HIS PRO ARG PRO ILE ARG VAL n/a n/a
6 4EZZ Kd = 6.4 uM GLU LEU PRO LEU VAL LYS ILE n/a n/a
7 4F00 - ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO n/a n/a
8 1DKX - ASN ARG LEU LEU LEU THR GLY n/a n/a
9 4E81 - ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO n/a n/a
10 1DKZ - ASN ARG LEU LEU LEU THR GLY n/a n/a
11 4EZT Kd = 7.4 uM PRO ARG ARG PRO VAL ILE MET ARG ARG n/a n/a
12 4EZW Kd = 1 uM ASN ARG LEU LEU LEU THR GLY n/a n/a
13 4EZY Kd = 2.26 uM ASN ARG LEU ILE LEU THR GLY n/a n/a
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4EZX Kd = 1.6 uM ASN ARG LEU MET LEU THR GLY n/a n/a
2 4R5I Kd ~ 10 uM ASN ARG LEU LEU LEU THR GLY n/a n/a
3 4JWI - PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 n/a n/a
4 4EZQ Kd = 6.3 uM PRO PRO ARG PRO ILE TYR ASN ARG ASN n/a n/a
5 4EZR Kd = 6.3 uM SER HIS PRO ARG PRO ILE ARG VAL n/a n/a
6 4EZZ Kd = 6.4 uM GLU LEU PRO LEU VAL LYS ILE n/a n/a
7 4F00 - ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO n/a n/a
8 1DKX - ASN ARG LEU LEU LEU THR GLY n/a n/a
9 4E81 - ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO n/a n/a
10 1DKZ - ASN ARG LEU LEU LEU THR GLY n/a n/a
11 4EZT Kd = 7.4 uM PRO ARG ARG PRO VAL ILE MET ARG ARG n/a n/a
12 4EZW Kd = 1 uM ASN ARG LEU LEU LEU THR GLY n/a n/a
13 4EZY Kd = 2.26 uM ASN ARG LEU ILE LEU THR GLY n/a n/a
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4EZX Kd = 1.6 uM ASN ARG LEU MET LEU THR GLY n/a n/a
2 4R5I Kd ~ 10 uM ASN ARG LEU LEU LEU THR GLY n/a n/a
3 4JWI - PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 n/a n/a
4 4EZQ Kd = 6.3 uM PRO PRO ARG PRO ILE TYR ASN ARG ASN n/a n/a
5 4EZR Kd = 6.3 uM SER HIS PRO ARG PRO ILE ARG VAL n/a n/a
6 4EZZ Kd = 6.4 uM GLU LEU PRO LEU VAL LYS ILE n/a n/a
7 4F00 - ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO n/a n/a
8 1DKX - ASN ARG LEU LEU LEU THR GLY n/a n/a
9 4E81 - ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO n/a n/a
10 1DKZ - ASN ARG LEU LEU LEU THR GLY n/a n/a
11 4EZT Kd = 7.4 uM PRO ARG ARG PRO VAL ILE MET ARG ARG n/a n/a
12 4EZW Kd = 1 uM ASN ARG LEU LEU LEU THR GLY n/a n/a
13 4EZY Kd = 2.26 uM ASN ARG LEU ILE LEU THR GLY n/a n/a
14 1U00 - GLU LEU PRO PRO VAL LYS ILE HIS CYS n/a n/a
15 4PO2 - ASN ARG LEU LEU LEU THR GLY n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2; Similar ligands found: 92
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 1 1
2 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.554913 0.913043
3 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.546012 0.851351
4 MET TRP ARG PRO TRP 0.538462 0.869565
5 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.52795 0.895522
6 ILE SER PRO ARG THR LEU ASP ALA TRP 0.525424 0.876712
7 ARG PHE PRO LEU THR PHE GLY TRP 0.520231 0.849315
8 ACE TRP ARG VAL PRO 0.513514 0.910448
9 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.50838 0.84
10 GLY SER ASP PRO TRP LYS 0.506579 0.736111
11 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.505747 0.911765
12 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.505435 0.828947
13 SER PRO LEU ASP SER LEU TRP TRP ILE 0.503106 0.794521
14 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.5 0.84507
15 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.5 0.851351
16 ARG TYR PRO LEU THR PHE GLY TRP 0.5 0.826667
17 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.5 0.828947
18 ASN ASP TRP LEU LEU PRO SER TYR 0.5 0.74026
19 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.497207 0.9
20 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.489474 0.84
21 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.485207 0.823529
22 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.483516 0.828947
23 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.483333 0.855072
24 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.47929 0.780822
25 ARG LEU TRP SER 0.479167 0.768116
26 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.47619 0.814286
27 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.473118 0.807692
28 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.47191 0.9
29 ASN GLN DPR TRP GLN 0.470588 0.75
30 ASN ARG PRO ILE LEU SER LEU 0.470588 0.780822
31 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.469512 0.884058
32 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.467391 0.911765
33 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.465969 0.826667
34 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.462025 0.808824
35 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.460733 0.797468
36 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.458824 0.838235
37 DTY ILE ARG LEU LPD 0.457516 0.855072
38 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.456647 0.823529
39 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.455128 0.791667
40 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.453608 0.797468
41 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.453125 0.913043
42 ALA TRP VAL ILE PRO ALA 0.452703 0.861538
43 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.452229 0.774648
44 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.450292 0.897059
45 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.448864 0.814286
46 ALA PRO ALA TRP LEU PHE GLU ALA 0.447059 0.797101
47 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.443114 0.763158
48 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.441176 0.763889
49 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.43949 0.808824
50 DPN PRO DAR ILE NH2 0.439189 0.890625
51 PHE SER ASP PRO TRP GLY GLY 0.437126 0.726027
52 ALA VAL PRO TRP 0.434483 0.818182
53 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.433862 0.74026
54 ALA PHE ARG ILE PRO LEU THR ARG 0.431953 0.84507
55 ARG LEU TYR HIS SEP LEU PRO ALA 0.430168 0.78481
56 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.429379 0.767123
57 SER HIS PRO ARG PRO ILE ARG VAL 0.428571 0.847222
58 TRP PRO TRP 0.428571 0.746269
59 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.426829 0.823529
60 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.426829 0.867647
61 TYR PRO LYS ARG ILE ALA 0.426829 0.842857
62 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.426035 0.924242
63 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.425532 0.835616
64 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.424581 0.808219
65 MET TYR TRP TYR PRO TYR 0.421687 0.706667
66 MDL 0.42 0.708333
67 LEU LEU TRP ALA GLY PRO MET ALA VAL 0.417143 0.777778
68 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.416667 0.811594
69 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.414365 0.826667
70 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.414365 0.756757
71 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.414201 0.821918
72 LEU PRO PHE ASP ARG THR THR ILE MET 0.413408 0.789474
73 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.413408 0.736842
74 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.413408 0.808824
75 VAL MET ALA PRO ARG THR LEU PHE LEU 0.412429 0.763158
76 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.412088 0.756757
77 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.411765 0.77027
78 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.411043 0.865672
79 DPN PRO DAR DTH NH2 0.410596 0.771429
80 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.410405 0.821918
81 DPN PRO DAR CYS NH2 0.409396 0.80303
82 ACE PRO TRP ALA THR CYS ASP SER NH2 0.409357 0.723684
83 SER TRP PHE PRO 0.407895 0.722222
84 LEU PRO PHE GLU ARG ALA THR ILE MET 0.405405 0.776316
85 ARG PRO LYS ARG ILE ALA 0.405063 0.863636
86 SER ARG TYR TRP ALA ILE ARG THR ARG 0.404494 0.733333
87 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.403614 0.867647
88 THR LYS PRO ARG 0.402878 0.772727
89 PRO SER ARG TRP 0.402597 0.732394
90 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.401274 0.776119
91 ACE ARG THR PRO SEP LEU PRO THR PIP 0.401198 0.746835
92 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.4 0.897059
Similar Ligands (3D)
Ligand no: 1; Ligand: PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EZW; Ligand: ASN ARG LEU LEU LEU THR GLY; 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: 4ezw.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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