-->
Receptor
PDB id Resolution Class Description Source Keywords
4PO2 2 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE STRESS-INDUCIBLE HUMAN HEAT SHOCK P HSP70 SUBSTRATE-BINDING DOMAIN IN COMPLEX WITH PEPTIDE SUBS HOMO SAPIENS HELICAL BUNDLE CHAPERONE SUBSTRATE BINDING
Ref.: CRYSTAL STRUCTURE OF THE STRESS-INDUCIBLE HUMAN HEA PROTEIN 70 SUBSTRATE-BINDING DOMAIN IN COMPLEX WITH SUBSTRATE. PLOS ONE V. 9 03518 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASN ARG LEU LEU LEU THR GLY D:1;
C:1;
Valid;
Valid;
none;
none;
submit data
714.91 n/a O=C(N...
SO4 A:701;
B:701;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
PO4 A:702;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PO2 2 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE STRESS-INDUCIBLE HUMAN HEAT SHOCK P HSP70 SUBSTRATE-BINDING DOMAIN IN COMPLEX WITH PEPTIDE SUBS HOMO SAPIENS HELICAL BUNDLE CHAPERONE SUBSTRATE BINDING
Ref.: CRYSTAL STRUCTURE OF THE STRESS-INDUCIBLE HUMAN HEA PROTEIN 70 SUBSTRATE-BINDING DOMAIN IN COMPLEX WITH SUBSTRATE. PLOS ONE V. 9 03518 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4PO2 - ASN ARG LEU LEU LEU THR GLY n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4PO2 - ASN ARG LEU LEU 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: ASN ARG LEU LEU LEU THR GLY; Similar ligands found: 77
No: Ligand ECFP6 Tc MDL keys Tc
1 ASN ARG LEU LEU LEU THR GLY 1 1
2 ASN ARG LEU ILE LEU THR GLY 0.636364 0.901961
3 ASN ARG LEU MET LEU THR GLY 0.6 0.892857
4 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.523364 0.844828
5 ALA ALA LEU THR ARG ALA 0.521277 0.96
6 PRO PRO LYS LYS LYS ARG LYS VAL 0.517241 0.788462
7 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.515152 0.790323
8 ALA ARG THR M3L GLN THR ALA ARG LYS 0.515152 0.790323
9 ALA ARG LYS LEU ASP 0.505495 0.849057
10 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.490196 0.857143
11 ALA ARG THR MLY GLN THR ALA ARG LYS 0.490196 0.830508
12 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.474747 0.854545
13 ALA MET ARG VAL 0.47191 0.777778
14 ASN LEU LEU GLN LYS LYS 0.468085 0.769231
15 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.464646 0.849057
16 ARG ARG ARG ARG ARG ARG ARG ARG 0.464286 0.730769
17 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.464286 0.730769
18 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.462264 0.924528
19 SER ARG LYS ILE ASP ASN LEU ASP 0.46087 0.859649
20 ARG LEU GLY GLU SER 0.457831 0.823529
21 ALA ARG 9AT 0.45679 0.92
22 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.454545 0.854545
23 ARG ARG ALA ALA 0.453488 0.788462
24 ASP LEU THR ARG PRO 0.444444 0.753846
25 MET ABA LEU ARG MET THR ALA VAL MET 0.443478 0.842105
26 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.443299 0.921569
27 ARG ARG GLY LEU NH2 0.443182 0.826923
28 ALA ARG M3L SER 0.44086 0.714286
29 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.43956 0.716981
30 ACE ARG LYS VAL ARG MET 5XU 0.43956 0.777778
31 ACE ARG ARG LEU ASN FCL NH2 0.439252 0.766667
32 ALA ARG LYS ILE ASP ASN LEU ASP 0.438596 0.839286
33 ARG ARG LEU ILE PHE NH2 0.438095 0.763636
34 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.4375 0.901961
35 ALA GLN THR ALA ARG ALY SER THR 0.4375 0.839286
36 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.43617 0.788462
37 THR ALA ARG M3L SER THR 0.434783 0.714286
38 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.432692 0.790323
39 ALA ARG THR M3L GLN THR ALA 0.432692 0.790323
40 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.431193 0.774194
41 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.424242 0.857143
42 ARG ASP ARG ALA ALA LYS LEU 0.42268 0.811321
43 SER ASP TYR GLN ARG LEU 0.422018 0.824561
44 GLU ALA GLN THR ARG LEU 0.422018 0.960784
45 MET CYS LEU ARG MET THR ALA VAL MET 0.420168 0.842105
46 GLN THR ALA ARG M3L SER 0.419643 0.777778
47 ALA ARG THR ALY GLN THR ALA 0.419048 0.854545
48 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.418367 0.807018
49 ALA PRO ALA LEU ARG VAL VAL LYS 0.415842 0.811321
50 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.41573 0.773585
51 ALA ILE ARG SER 0.414894 0.846154
52 PHE ARG TYR LEU GLY 0.414414 0.766667
53 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.413793 0.803922
54 LYS ALA ALA ARG M3L SER ALA 0.412844 0.746032
55 ALA ARG THR LYS GLN THR ALA ARG 0.411765 0.903846
56 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.411765 0.819672
57 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.411215 0.816667
58 ALA ARG THR MLY GLN THR ALA 0.411215 0.816667
59 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.410714 0.942308
60 GLY ARG PHE GLN VAL THR 0.410714 0.851852
61 PTR LEU ARG VAL ALA 0.410714 0.676923
62 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.410526 0.830189
63 ASN LEU LNT GLN ILE 0.41 0.759259
64 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.409836 0.75
65 MET CYS LEU ARG NLE THR ALA VAL MET 0.409836 0.827586
66 THR ARG ARG GLU THR GLN LEU 0.409524 0.924528
67 LYS ARG LYS 0.409091 0.735849
68 ARG ASP ALA ALA 0.409091 0.823529
69 ASN ARG PRO ILE LEU SER LEU 0.408333 0.731343
70 ALA ILE LEU HIS ARG LEU LEU GLN 0.408333 0.733333
71 VAL ALA ARG SER 0.406593 0.846154
72 SER LEU ARG PHE LEU TYR GLU GLY 0.404959 0.803279
73 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.403101 0.709677
74 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.401709 0.8
75 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.401709 0.8
76 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.4 0.830508
77 ARG ARG ALA THR LYS MET NH2 0.4 0.824561
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PO2; Ligand: ASN ARG LEU LEU LEU THR GLY; Similar sites found with APoc: 82
This union binding pocket(no: 1) in the query (biounit: 4po2.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1H6H PIB None
2 4B2H C3F None
3 1SS4 GSH None
4 1NU4 MLA None
5 5KK4 44E None
6 3QDV NDG None
7 3QDX CBS None
8 2Z48 NGA 2.12766
9 1KKR 2AS 2.12766
10 3A06 NDP 2.12766
11 1UDH URA 2.12766
12 3K1X DBX 2.30769
13 6BMN PAP 2.55319
14 3SJK LYS PRO VAL LEU ARG THR ALA 2.63158
15 5YW5 ADE 2.7933
16 4N14 WR7 2.86624
17 5C9P FUC 2.88714
18 2HXW FLC 2.97872
19 3LJU IP9 2.97872
20 4LEB THR THR THR THR THR THR THR 2.97872
21 1ZGS XMM 2.97872
22 2EV9 SKM 2.97872
23 3WXL ADP 2.97872
24 3GD8 GOL 3.13901
25 3FXU TSU 3.40426
26 1GPM AMP 3.40426
27 3C3D FO1 3.82979
28 5NC1 NAG 3.82979
29 4OJP MAL 3.82979
30 5N5U 7N8 3.82979
31 2AF6 BRU 3.82979
32 1NC4 DOF 4.0724
33 1NC2 DOE 4.0724
34 1SQL GUN 4.10959
35 2WBV SIA 4.2328
36 5VLQ ANP 4.25532
37 4C2C ALA ALA ALA 4.25532
38 4WS6 WBU 4.25532
39 4RLQ 3SK 4.25532
40 1NE7 16G 4.25532
41 5G6U YJM 4.25532
42 5MRH Q9Z 4.68085
43 5HVJ ANP 4.68085
44 4BKS X6C 4.93827
45 4W9F 3JU 4.93827
46 4W9H 3JF 4.93827
47 2NU8 COA 5.10638
48 1NAA 6FA 5.10638
49 3UEC ALA ARG TPO LYS 5.47945
50 3F5A SIA GAL NAG 5.53191
51 3GF4 FAD 5.53191
52 5W3Y ACO 5.53191
53 5HV7 RBL 5.95745
54 1ZHS NAG NAG BMA MAN MAN 6.19469
55 4U03 TLL 6.38298
56 5VKM GAL SIA 6.38298
57 1H8P PC 6.42202
58 4CM9 YGL 6.59722
59 4ONT SIA GAL BGC 6.80851
60 6C8X BVR 7.07071
61 4JNA FAD 7.35294
62 4LHD GLY 7.65957
63 4LO6 SIA GAL 8.42105
64 3BP1 GUN 8.51064
65 1I8T FAD 8.51064
66 3BRE C2E 8.65922
67 5T63 ALA ALA ALA ALA 8.93617
68 1PN4 HDC 8.93617
69 4UBS DIF 9.3617
70 1RE0 AFB 9.7561
71 4MO2 FAD 9.78723
72 1B4P GPS 10.1382
73 1RM0 NAI 10.2128
74 1PVC ILE SER GLU VAL 11.9149
75 5MST FUM 11.9149
76 5KJW 53C 12.3404
77 5H20 GLC 12.6126
78 4MTI 2DX 17.3913
79 4K6B GLU 17.3913
80 3E3U NVC 18.7817
81 1I1E DM2 21.2766
82 2BVE PH5 34.4538
Pocket No.: 2; Query (leader) PDB : 4PO2; Ligand: ASN ARG LEU LEU LEU THR GLY; Similar sites found with APoc: 25
This union binding pocket(no: 2) in the query (biounit: 4po2.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2OBF F83 2.12766
2 2OBF SAH 2.12766
3 6A1G 9OL 2.55319
4 3W6X HZP 2.62009
5 3D91 REM 2.97872
6 4G1V FAD 2.97872
7 1FS5 16G 3.40426
8 4KJU 1RH 3.48837
9 4ZVC BEZ 4.7619
10 3GF4 UPG 5.53191
11 4POJ 2VP 5.62771
12 4RPL FAD 6.38298
13 1KRH FAD 6.38298
14 2XNJ FAD 6.38298
15 2XNJ NAP 6.38298
16 5HI5 63Q 6.54206
17 3JQ7 DX2 6.59722
18 4FGC PQ0 6.66667
19 4G5H UD7 7.23404
20 1ECM TSA 7.33945
21 1XVB BHL 7.65957
22 1RL4 BL5 8.51064
23 1TL2 NDG 10.2128
24 5ECP ATP 11.9149
25 2J83 BAT 18.7234
APoc FAQ
Feedback