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Receptor
PDB id Resolution Class Description Source Keywords
4EZQ 2 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH THE C-TERMINAL PART OF PYRRHOCORICIN (RESIDUES ESCHERICHIA COLI CHAPERONE PEPTIDE BINDING CHAPERONE-PEPTIDE BINDING PROTEI
Ref.: STRUCTURAL STUDIES ON THE FORWARD AND REVERSE BINDI OF PEPTIDES TO THE CHAPERONE DNAK. J.MOL.BIOL. V. 425 2463 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PRO PRO ARG PRO ILE TYR ASN ARG ASN B:12;
Valid;
none;
Kd = 6.3 uM
842.012 n/a O=C(N...
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 25 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 20 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 14 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
Ligand no: 1; Ligand: PRO PRO ARG PRO ILE TYR ASN ARG ASN; Similar ligands found: 90
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO PRO ARG PRO ILE TYR ASN ARG ASN 1 1
2 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.577181 0.928571
3 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.568493 0.917808
4 SER SER TYR ARG ARG PRO VAL GLY ILE 0.535032 0.944444
5 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.5 0.945205
6 PRO PRO LYS ARG ILE ALA 0.496644 0.828571
7 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.493506 0.835616
8 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.490798 0.944444
9 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.485714 0.905405
10 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.48503 0.851351
11 TYR PRO LYS ARG ILE ALA 0.483871 0.914286
12 PRO PRO PRO VAL PRO PRO ARG ARG ARG ARG 0.482517 0.8
13 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.479769 0.929577
14 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.47205 0.859155
15 LEU PRO PRO GLU GLU ARG LEU ILE 0.470199 0.830986
16 DTY ILE ARG LEU LPD 0.469799 0.9
17 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.466667 0.855263
18 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.466258 0.863014
19 ARG SEP PRO VAL PHE SER 0.465839 0.75641
20 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.465278 0.814286
21 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.464968 0.783784
22 ASN ARG PRO ILE LEU SER LEU 0.463576 0.849315
23 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.462025 0.861111
24 PRO THR SEP PRO SER TYR 0.461039 0.766234
25 VAL PRO LEU ARG PRO MET THR TYR 0.457831 0.868421
26 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.457627 0.945205
27 SER HIS PRO ARG PRO ILE ARG VAL 0.45679 0.864865
28 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.453488 0.916667
29 PHE ASN ARG PRO VAL 0.453333 0.84507
30 GLU ARG THR ILE PRO ILE THR ARG GLU 0.453333 0.885714
31 GLN ASN TYR PRO ILE VAL GLN 0.451613 0.84507
32 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.45098 0.884058
33 ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO 0.450331 0.842857
34 SER PRO ARG LEU PRO LEU LEU GLU SER 0.44898 0.8
35 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.448087 0.881579
36 ARG THR PHE SER PRO THR TYR GLY LEU 0.447059 0.88
37 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.443182 0.871795
38 PRO SER TYR SEP PRO THR SEP PRO SER 0.443038 0.75641
39 ACE TYR PRO ILE GLN GLU THR 0.442308 0.791667
40 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.44186 0.821918
41 PRO ALA ILE ILE ASN ARG PRO GLN ASN 0.440789 0.884058
42 SER PRO THR SER PRO SEP TYR SER PRO PRO 0.434783 0.766234
43 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.433862 0.878378
44 VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.431507 0.788732
45 DPN PRO DAR ILE NH2 0.431507 0.826087
46 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.431034 0.847222
47 ARG VAL SER PRO SER THR SER TYR THR PRO 0.42953 0.805556
48 PRO SER ILE ASP ARG SER THR LYS PRO 0.428571 0.888889
49 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.427778 0.765432
50 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.423841 0.785714
51 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.423469 0.881579
52 LEU PRO PHE ASP ARG THR THR ILE MET 0.422857 0.855263
53 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.421965 0.815789
54 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.421687 0.833333
55 SER TYR SEP PRO THR SEP PRO SEP TYR SER 0.420382 0.753247
56 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.41954 0.863014
57 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.416667 0.917808
58 ALA PHE ARG ILE PRO LEU THR ARG 0.416667 0.888889
59 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.416185 0.821918
60 ARG LEU TYR HIS SEP LEU PRO ALA 0.41573 0.825
61 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.415385 0.893333
62 ARG TYR PRO LEU THR PHE GLY TRP 0.414894 0.868421
63 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.414773 0.863014
64 TYR TYR SER ILE ALA PRO HIS SER ILE 0.414201 0.84
65 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.413793 0.902778
66 ARG PRO MET THR TYR LYS GLY ALA LEU 0.413043 0.857143
67 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.412791 0.833333
68 DPN PRO DAR DTH NH2 0.412162 0.842857
69 1IP CYS PHE SER LYS PRO ARG 0.411765 0.837838
70 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.411765 0.835616
71 PRO GLN PTR ILE PTR VAL PRO ALA 0.409639 0.759494
72 ALA PRO PRO PRO ARG PRO PRO LYS PRO 0.409396 0.771429
73 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.408046 0.851351
74 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.406977 0.847222
75 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.406593 0.90411
76 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.406061 0.786667
77 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.404908 0.859155
78 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.404762 0.743243
79 MET TRP ARG PRO TRP 0.404762 0.74026
80 ASP ILE ASN TYR TYR THR SER GLU PRO 0.403614 0.837838
81 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.403509 0.783784
82 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.403409 0.875
83 LEU PHE GLY TYR PRO VAL TYR VAL 0.402439 0.780822
84 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.402299 0.821918
85 ALA ARG SER HIS SEP TYR PRO ALA 0.402235 0.835443
86 ALA PRO ASP THR ARG PRO 0.401316 0.861111
87 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.401274 0.794521
88 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.401198 0.837838
89 ALA PRO ASP THR ARG PRO ALA PRO 0.4 0.861111
90 LEU ASN PHE PRO ILE SER PRO 0.4 0.821918
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: 61
This union binding pocket(no: 1) in the query (biounit: 4ezw.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1OVD ORO 0.913242
2 1OVD FMN 0.913242
3 2J9C ATP 1.68067
4 3KV8 FAH 2.15827
5 2HXW FLC 2.28311
6 1J71 THR ILE THR SER 2.28311
7 3BP1 GUN 2.73973
8 1PN4 HDC 2.73973
9 4C2C ALA ALA ALA 2.73973
10 1KRH FAD 2.73973
11 4FGC PQ0 3.0303
12 1PI5 SM2 3.19635
13 3MJY IJZ 3.19635
14 1HFU NAG NDG 3.19635
15 1VRP IOM 3.19635
16 3MJY FMN 3.19635
17 1NB9 RBF 3.40136
18 1NB9 ADP 3.40136
19 3UEC ALA ARG TPO LYS 3.42466
20 4K4D HFQ 3.64964
21 3BFF FPM 3.65297
22 5KJW 53C 3.65297
23 3C3D FO1 3.65297
24 4WS6 WBU 3.65297
25 2WBV SIA 3.7037
26 1FUT 2GP 3.77358
27 6A1G 9OL 4.10959
28 5KK4 44E 4.16667
29 3SJK LYS PRO VAL LEU ARG THR ALA 4.21053
30 4Z24 FAD 4.56621
31 4UCI ADN 4.56621
32 1RM6 PCD 4.56621
33 1PVC ILE SER GLU VAL 5.02283
34 5NC1 NAG 5.02283
35 1DKU AP2 5.02283
36 4U03 TLL 5.47945
37 5W4W 9WG 5.47945
38 2XNJ NAP 5.93607
39 5C9P FUC 6.39269
40 2RDG NDG FUC SIA GAL 6.63265
41 2C7G ODP 6.84932
42 2PIA FMN 7.76256
43 1PNO NAP 7.77778
44 4LO6 SIA GAL 8.21918
45 5HI5 63Q 8.33333
46 1WLJ U5P 8.46561
47 2W5P CL8 9.39597
48 5VKM GAL SIA 9.58904
49 4UBS DIF 9.58904
50 4ZDM GLY 10.0457
51 5XFV FMN 12.3288
52 3C3N FMN 12.3288
53 2OOR TXP 13.6986
54 1T0S BML 13.9535
55 4LH7 1X8 15.5251
56 3IVV ASP GLU VAL THR SER THR THR SER SER SER 15.8621
57 1ZHS NAG NAG BMA MAN MAN 15.9292
58 2J83 BAT 16.4384
59 5ECP ATP 19.6347
60 5ECP MET 19.6347
61 5ECP JAA 19.6347
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