Receptor
PDB id Resolution Class Description Source Keywords
1AEJ 2.1 Å EC: 1.11.1.5 SPECIFICITY OF LIGAND BINDING TO A BURIED POLAR CAVITY AT TH SITE OF CYTOCHROME C PEROXIDASE (1-VINYLIMIDAZOLE) SACCHAROMYCES CEREVISIAE OXIDOREDUCTASE PEROXIDASE TRANSIT PEPTIDE
Ref.: ARTIFICIAL PROTEIN CAVITIES AS SPECIFIC LIGAND-BIND TEMPLATES: CHARACTERIZATION OF AN ENGINEERED HETERO CATION-BINDING SITE THAT PRESERVES THE EVOLVED SPEC OF THE PARENT PROTEIN. J.MOL.BIOL. V. 315 845 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:295;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
NVI A:296;
 Valid;
 none;
 submit data
95.122 C5 H7 N2 C=C[n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5U61 1.22 Å EC: 1.11.1.5 CCP GATELESS CAVITY SACCHAROMYCES CEREVISIAE (STRAIN RM11-ORGANISM_COMMON: BAKER-prime S YEAST MODEL SYSTEM CYTOCHROME C PEROXIDASE GIST DESOLVATION DOLIGAND BINDING OXIDOREDUCTASE
Ref.: TESTING INHOMOGENEOUS SOLVATION THEORY IN STRUCTURE LIGAND DISCOVERY. PROC. NATL. ACAD. SCI. V. 114 E6839 2017 U.S.A.
Members (79)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4JPL - 4JP C7 H6 N2 c1cc2c(cc[....
2 2EUS - ABN C7 H9 N c1ccc(cc1)....
3 2RBV - 278 C6 H10 N2 Cn1cccc1CN
4 2EUU - BVG C4 H6 N2 O c1cnc([nH]....
5 1AEH - 24T C4 H6 N2 S Cc1csc(n1)....
6 5U5X Kd = 1.3 uM TP5 C5 H6 N2 S [H]/N=C(c1....
7 4JM6 - LG3 C4 H6 N4 c1cnc(nc1N....
8 4JQM - 1LQ C8 H7 N3 c1ccc2c(c1....
9 5UG2 Kd ~ 712 uM 86J C8 H8 F N3 Cc1c(n2cc(....
10 2RBZ - 282 C6 H7 N O COc1cccnc1
11 2RC1 - 285 C6 H13 N O CC1[C@H](O....
12 1AEU - 2MZ C4 H6 N2 Cc1[nH]ccn....
13 1AED - DTI C5 H8 N S Cc1csc[n+]....
14 4JMZ Kd = 288 uM 1M2 C8 H9 N3 CNc1[nH]c2....
15 2AS4 Kd = 7.7 mM 3FA C6 H5 F O2 c1cc(c(c(c....
16 4JM9 - LG5 C6 H10 N2 CN1CC=CC(=....
17 1AEK - IDM C8 H9 N c1ccc2c(c1....
18 5U5Y Kd = 522 uM 7W4 C8 H9 N3 Cc1c(n2ccc....
19 1AEV - AMT C3 H4 N2 S c1csc(n1)N
20 4A78 - JZ3 C7 H8 O2 COc1ccccc1....
21 1CMP Kd = 0.027 mM DMI C5 H9 N2 Cc1[nH+]cc....
22 2AS6 - 1CB C5 H11 N C1CCC(C1)N
23 5U61 Kd = 0.04 uM 7WG C6 H9 N3 c1c([nH]c(....
24 2EUP Kd = 0.04 mM LG4 C6 H8 N2 Cc1ccc(nc1....
25 2RBY - 280 C5 H6 N2 O Cn1cncc1C=....
26 4XV5 - BZI C7 H6 N2 c1ccc2c(c1....
27 1CCI - DMI C5 H9 N2 Cc1[nH+]cc....
28 1RYC - BZI C7 H6 N2 c1ccc2c(c1....
29 5U5Z Kd = 3472 uM 7VP C10 H10 N2 Cc1c[nH]c(....
30 2AS3 Kd = 4.1 mM IPH C6 H6 O c1ccc(cc1)....
31 4XV8 - BEN C7 H8 N2 [H]/N=C(c1....
32 1KXM Kd = 0.14 mM BZI C7 H6 N2 c1ccc2c(c1....
33 2EUN Kd = 0.05 mM LG3 C4 H6 N4 c1cnc(nc1N....
34 4XV7 - 1LQ C8 H7 N3 c1ccc2c(c1....
35 4JQK - 1LN C7 H11 N2 O C1=CC=[N](....
36 2AS2 - 2IM C5 H10 N2 C1CCNC(=N)....
37 2EUQ Kd = 0.05 mM BVC C5 H7 N S c1cscc1CN
38 4A6Z - JZ3 C7 H8 O2 COc1ccccc1....
39 1AEB - 3MT C4 H6 N S C[n+]1ccsc....
40 4JQJ - 1LM C9 H8 N2 c1ccc2c(c1....
41 4JMA - 3FA C6 H5 F O2 c1cc(c(c(c....
42 1AET - 1MZ C4 H7 N2 Cn1cc[nH+]....
43 2X08 - ASC C6 H8 O6 C([C@@H]([....
44 2AS1 Kd = 0.02 mM TP5 C5 H6 N2 S [H]/N=C(c1....
45 1AEJ - NVI C5 H7 N2 C=C[n+]1cc....
46 2Y5A Kd = 0.055 mM 3AP C5 H7 N2 c1cc(c[nH+....
47 1AEO - 2AP C5 H7 N2 c1cc[nH+]c....
48 2EUT - BVF C6 H8 N2 Cc1ccnc(c1....
49 2RBU - 273 C6 H12 N2 [H]/N=C(C1....
50 4A71 - IPH C6 H6 O c1ccc(cc1)....
51 3EXB - EXB GLY ALA ALA NH2 n/a n/a
52 4JQN - HBA C7 H6 O2 c1cc(ccc1C....
53 5U5V Kd = 29.6 uM 7WA C7 H7 N3 c1cc(c2c(c....
54 5U5U Kd = 619 uM NTN C6 H7 N3 c1cnccc1C(....
55 2RC0 - 284 C6 H12 N2 C[C@H]1CCN....
56 4JPU - BEN C7 H8 N2 [H]/N=C(c1....
57 1AC8 - TMZ C6 H10 N S Cc1c(sc[n+....
58 1AEQ - 2EZ C5 H8 N2 CCc1[nH]cc....
59 2RBT - 271 C8 H11 N CNCc1ccccc....
60 2ANZ Kd = 0.06 mM 26D C5 H7 N3 c1cc(nc(c1....
61 1AEF - 3AP C5 H7 N2 c1cc(c[nH+....
62 5U60 - 7VS C9 H9 N3 c1ccc2c(c1....
63 4XV4 Kd = 68 mM 25T C4 H7 N2 S Cc1c[nH+]c....
64 1AEM - MPI C7 H7 N2 c1cc[n+]2c....
65 4JPT - Q24 C8 H8 N4 c1ccc2c(c1....
66 2RBX - 3AY C4 H7 N5 c1c(nc(nc1....
67 4JM8 - 26D C5 H7 N3 c1cc(nc(c1....
68 4JMW - IPH C6 H6 O c1ccc(cc1)....
69 2RBW - 275 C7 H11 N2 Cc1ccc(c[n....
70 2RC2 - 286 C8 H10 N C[n+]1cccc....
71 1AEN - 25T C4 H7 N2 S Cc1c[nH+]c....
72 2V2E - ISZ C6 H5 N3 O [H]/N=N/C(....
73 5U5W Kd = 154 uM 7W1 C10 H10 N2 Cc1cnc2ccc....
74 4JM5 - 25T C4 H7 N2 S Cc1c[nH+]c....
75 2EUO - LG5 C6 H10 N2 CN1CC=CC(=....
76 1AEG - 4AP C5 H7 N2 c1c[nH+]cc....
77 2AQD - DA1 C5 H7 N3 c1cc(ncc1N....
78 1AC4 - TMT C6 H10 N S Cc1csc([n+....
79 2EUR - PY7 C6 H7 N O c1cnccc1CO
70% Homology Family (79)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4JPL - 4JP C7 H6 N2 c1cc2c(cc[....
2 2EUS - ABN C7 H9 N c1ccc(cc1)....
3 2RBV - 278 C6 H10 N2 Cn1cccc1CN
4 2EUU - BVG C4 H6 N2 O c1cnc([nH]....
5 1AEH - 24T C4 H6 N2 S Cc1csc(n1)....
6 5U5X Kd = 1.3 uM TP5 C5 H6 N2 S [H]/N=C(c1....
7 4JM6 - LG3 C4 H6 N4 c1cnc(nc1N....
8 4JQM - 1LQ C8 H7 N3 c1ccc2c(c1....
9 5UG2 Kd ~ 712 uM 86J C8 H8 F N3 Cc1c(n2cc(....
10 2RBZ - 282 C6 H7 N O COc1cccnc1
11 2RC1 - 285 C6 H13 N O CC1[C@H](O....
12 1AEU - 2MZ C4 H6 N2 Cc1[nH]ccn....
13 1AED - DTI C5 H8 N S Cc1csc[n+]....
14 4JMZ Kd = 288 uM 1M2 C8 H9 N3 CNc1[nH]c2....
15 2AS4 Kd = 7.7 mM 3FA C6 H5 F O2 c1cc(c(c(c....
16 4JM9 - LG5 C6 H10 N2 CN1CC=CC(=....
17 1AEK - IDM C8 H9 N c1ccc2c(c1....
18 5U5Y Kd = 522 uM 7W4 C8 H9 N3 Cc1c(n2ccc....
19 1AEV - AMT C3 H4 N2 S c1csc(n1)N
20 4A78 - JZ3 C7 H8 O2 COc1ccccc1....
21 1CMP Kd = 0.027 mM DMI C5 H9 N2 Cc1[nH+]cc....
22 2AS6 - 1CB C5 H11 N C1CCC(C1)N
23 5U61 Kd = 0.04 uM 7WG C6 H9 N3 c1c([nH]c(....
24 2EUP Kd = 0.04 mM LG4 C6 H8 N2 Cc1ccc(nc1....
25 2RBY - 280 C5 H6 N2 O Cn1cncc1C=....
26 4XV5 - BZI C7 H6 N2 c1ccc2c(c1....
27 1CCI - DMI C5 H9 N2 Cc1[nH+]cc....
28 1RYC - BZI C7 H6 N2 c1ccc2c(c1....
29 5U5Z Kd = 3472 uM 7VP C10 H10 N2 Cc1c[nH]c(....
30 2AS3 Kd = 4.1 mM IPH C6 H6 O c1ccc(cc1)....
31 4XV8 - BEN C7 H8 N2 [H]/N=C(c1....
32 1KXM Kd = 0.14 mM BZI C7 H6 N2 c1ccc2c(c1....
33 2EUN Kd = 0.05 mM LG3 C4 H6 N4 c1cnc(nc1N....
34 4XV7 - 1LQ C8 H7 N3 c1ccc2c(c1....
35 4JQK - 1LN C7 H11 N2 O C1=CC=[N](....
36 2AS2 - 2IM C5 H10 N2 C1CCNC(=N)....
37 2EUQ Kd = 0.05 mM BVC C5 H7 N S c1cscc1CN
38 4A6Z - JZ3 C7 H8 O2 COc1ccccc1....
39 1AEB - 3MT C4 H6 N S C[n+]1ccsc....
40 4JQJ - 1LM C9 H8 N2 c1ccc2c(c1....
41 4JMA - 3FA C6 H5 F O2 c1cc(c(c(c....
42 1AET - 1MZ C4 H7 N2 Cn1cc[nH+]....
43 2X08 - ASC C6 H8 O6 C([C@@H]([....
44 2AS1 Kd = 0.02 mM TP5 C5 H6 N2 S [H]/N=C(c1....
45 1AEJ - NVI C5 H7 N2 C=C[n+]1cc....
46 2Y5A Kd = 0.055 mM 3AP C5 H7 N2 c1cc(c[nH+....
47 1AEO - 2AP C5 H7 N2 c1cc[nH+]c....
48 2EUT - BVF C6 H8 N2 Cc1ccnc(c1....
49 2RBU - 273 C6 H12 N2 [H]/N=C(C1....
50 4A71 - IPH C6 H6 O c1ccc(cc1)....
51 3EXB - EXB GLY ALA ALA NH2 n/a n/a
52 4JQN - HBA C7 H6 O2 c1cc(ccc1C....
53 5U5V Kd = 29.6 uM 7WA C7 H7 N3 c1cc(c2c(c....
54 5U5U Kd = 619 uM NTN C6 H7 N3 c1cnccc1C(....
55 2RC0 - 284 C6 H12 N2 C[C@H]1CCN....
56 4JPU - BEN C7 H8 N2 [H]/N=C(c1....
57 1AC8 - TMZ C6 H10 N S Cc1c(sc[n+....
58 1AEQ - 2EZ C5 H8 N2 CCc1[nH]cc....
59 2RBT - 271 C8 H11 N CNCc1ccccc....
60 2ANZ Kd = 0.06 mM 26D C5 H7 N3 c1cc(nc(c1....
61 1AEF - 3AP C5 H7 N2 c1cc(c[nH+....
62 5U60 - 7VS C9 H9 N3 c1ccc2c(c1....
63 4XV4 Kd = 68 mM 25T C4 H7 N2 S Cc1c[nH+]c....
64 1AEM - MPI C7 H7 N2 c1cc[n+]2c....
65 4JPT - Q24 C8 H8 N4 c1ccc2c(c1....
66 2RBX - 3AY C4 H7 N5 c1c(nc(nc1....
67 4JM8 - 26D C5 H7 N3 c1cc(nc(c1....
68 4JMW - IPH C6 H6 O c1ccc(cc1)....
69 2RBW - 275 C7 H11 N2 Cc1ccc(c[n....
70 2RC2 - 286 C8 H10 N C[n+]1cccc....
71 1AEN - 25T C4 H7 N2 S Cc1c[nH+]c....
72 2V2E - ISZ C6 H5 N3 O [H]/N=N/C(....
73 5U5W Kd = 154 uM 7W1 C10 H10 N2 Cc1cnc2ccc....
74 4JM5 - 25T C4 H7 N2 S Cc1c[nH+]c....
75 2EUO - LG5 C6 H10 N2 CN1CC=CC(=....
76 1AEG - 4AP C5 H7 N2 c1c[nH+]cc....
77 2AQD - DA1 C5 H7 N3 c1cc(ncc1N....
78 1AC4 - TMT C6 H10 N S Cc1csc([n+....
79 2EUR - PY7 C6 H7 N O c1cnccc1CO
50% Homology Family (80)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4JPL - 4JP C7 H6 N2 c1cc2c(cc[....
2 2EUS - ABN C7 H9 N c1ccc(cc1)....
3 2RBV - 278 C6 H10 N2 Cn1cccc1CN
4 2EUU - BVG C4 H6 N2 O c1cnc([nH]....
5 1AEH - 24T C4 H6 N2 S Cc1csc(n1)....
6 5U5X Kd = 1.3 uM TP5 C5 H6 N2 S [H]/N=C(c1....
7 4JM6 - LG3 C4 H6 N4 c1cnc(nc1N....
8 4JQM - 1LQ C8 H7 N3 c1ccc2c(c1....
9 5UG2 Kd ~ 712 uM 86J C8 H8 F N3 Cc1c(n2cc(....
10 2RBZ - 282 C6 H7 N O COc1cccnc1
11 2RC1 - 285 C6 H13 N O CC1[C@H](O....
12 1AEU - 2MZ C4 H6 N2 Cc1[nH]ccn....
13 1AED - DTI C5 H8 N S Cc1csc[n+]....
14 4JMZ Kd = 288 uM 1M2 C8 H9 N3 CNc1[nH]c2....
15 2AS4 Kd = 7.7 mM 3FA C6 H5 F O2 c1cc(c(c(c....
16 4JM9 - LG5 C6 H10 N2 CN1CC=CC(=....
17 1AEK - IDM C8 H9 N c1ccc2c(c1....
18 5U5Y Kd = 522 uM 7W4 C8 H9 N3 Cc1c(n2ccc....
19 1AEV - AMT C3 H4 N2 S c1csc(n1)N
20 4A78 - JZ3 C7 H8 O2 COc1ccccc1....
21 1CMP Kd = 0.027 mM DMI C5 H9 N2 Cc1[nH+]cc....
22 2AS6 - 1CB C5 H11 N C1CCC(C1)N
23 5U61 Kd = 0.04 uM 7WG C6 H9 N3 c1c([nH]c(....
24 2EUP Kd = 0.04 mM LG4 C6 H8 N2 Cc1ccc(nc1....
25 2RBY - 280 C5 H6 N2 O Cn1cncc1C=....
26 4XV5 - BZI C7 H6 N2 c1ccc2c(c1....
27 1CCI - DMI C5 H9 N2 Cc1[nH+]cc....
28 1RYC - BZI C7 H6 N2 c1ccc2c(c1....
29 5U5Z Kd = 3472 uM 7VP C10 H10 N2 Cc1c[nH]c(....
30 2AS3 Kd = 4.1 mM IPH C6 H6 O c1ccc(cc1)....
31 4XV8 - BEN C7 H8 N2 [H]/N=C(c1....
32 1KXM Kd = 0.14 mM BZI C7 H6 N2 c1ccc2c(c1....
33 2EUN Kd = 0.05 mM LG3 C4 H6 N4 c1cnc(nc1N....
34 4XV7 - 1LQ C8 H7 N3 c1ccc2c(c1....
35 4JQK - 1LN C7 H11 N2 O C1=CC=[N](....
36 2AS2 - 2IM C5 H10 N2 C1CCNC(=N)....
37 2EUQ Kd = 0.05 mM BVC C5 H7 N S c1cscc1CN
38 4A6Z - JZ3 C7 H8 O2 COc1ccccc1....
39 1AEB - 3MT C4 H6 N S C[n+]1ccsc....
40 4JQJ - 1LM C9 H8 N2 c1ccc2c(c1....
41 4JMA - 3FA C6 H5 F O2 c1cc(c(c(c....
42 1AET - 1MZ C4 H7 N2 Cn1cc[nH+]....
43 2X08 - ASC C6 H8 O6 C([C@@H]([....
44 2AS1 Kd = 0.02 mM TP5 C5 H6 N2 S [H]/N=C(c1....
45 1AEJ - NVI C5 H7 N2 C=C[n+]1cc....
46 2Y5A Kd = 0.055 mM 3AP C5 H7 N2 c1cc(c[nH+....
47 1AEO - 2AP C5 H7 N2 c1cc[nH+]c....
48 2EUT - BVF C6 H8 N2 Cc1ccnc(c1....
49 2RBU - 273 C6 H12 N2 [H]/N=C(C1....
50 4A71 - IPH C6 H6 O c1ccc(cc1)....
51 3EXB - EXB GLY ALA ALA NH2 n/a n/a
52 4JQN - HBA C7 H6 O2 c1cc(ccc1C....
53 5U5V Kd = 29.6 uM 7WA C7 H7 N3 c1cc(c2c(c....
54 5U5U Kd = 619 uM NTN C6 H7 N3 c1cnccc1C(....
55 2RC0 - 284 C6 H12 N2 C[C@H]1CCN....
56 4JPU - BEN C7 H8 N2 [H]/N=C(c1....
57 1AC8 - TMZ C6 H10 N S Cc1c(sc[n+....
58 1AEQ - 2EZ C5 H8 N2 CCc1[nH]cc....
59 2RBT - 271 C8 H11 N CNCc1ccccc....
60 2ANZ Kd = 0.06 mM 26D C5 H7 N3 c1cc(nc(c1....
61 1AEF - 3AP C5 H7 N2 c1cc(c[nH+....
62 5U60 - 7VS C9 H9 N3 c1ccc2c(c1....
63 4XV4 Kd = 68 mM 25T C4 H7 N2 S Cc1c[nH+]c....
64 1AEM - MPI C7 H7 N2 c1cc[n+]2c....
65 4JPT - Q24 C8 H8 N4 c1ccc2c(c1....
66 2RBX - 3AY C4 H7 N5 c1c(nc(nc1....
67 4JM8 - 26D C5 H7 N3 c1cc(nc(c1....
68 4JMW - IPH C6 H6 O c1ccc(cc1)....
69 2RBW - 275 C7 H11 N2 Cc1ccc(c[n....
70 2RC2 - 286 C8 H10 N C[n+]1cccc....
71 1AEN - 25T C4 H7 N2 S Cc1c[nH+]c....
72 2V2E - ISZ C6 H5 N3 O [H]/N=N/C(....
73 5U5W Kd = 154 uM 7W1 C10 H10 N2 Cc1cnc2ccc....
74 4JM5 - 25T C4 H7 N2 S Cc1c[nH+]c....
75 2EUO - LG5 C6 H10 N2 CN1CC=CC(=....
76 1AEG - 4AP C5 H7 N2 c1c[nH+]cc....
77 2AQD - DA1 C5 H7 N3 c1cc(ncc1N....
78 1AC4 - TMT C6 H10 N S Cc1csc([n+....
79 2EUR - PY7 C6 H7 N O c1cnccc1CO
80 2VCF - ISZ C6 H5 N3 O [H]/N=N/C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NVI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NVI 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: NVI; Similar ligands found: 682
No: Ligand Similarity coefficient
1 MZ0 1.0000
2 BVC 1.0000
3 BVG 1.0000
4 2EZ 0.9985
5 PRI 0.9976
6 HVQ 0.9912
7 AMC 0.9899
8 282 0.9883
9 HSM 0.9842
10 SYN 0.9815
11 1MR 0.9810
12 1DU 0.9805
13 ABN 0.9797
14 PY7 0.9787
15 FPI 0.9770
16 HBX 0.9759
17 OHG 0.9755
18 PYF 0.9746
19 MZY 0.9736
20 PRO 0.9734
21 PYZ 0.9728
22 NBE 0.9721
23 93B 0.9715
24 4MZ 0.9711
25 JZ6 0.9706
26 9CL 0.9703
27 5MP 0.9700
28 FOA 0.9697
29 2MZ 0.9688
30 APY 0.9677
31 PYJ 0.9675
32 5KX 0.9675
33 2KT 0.9672
34 GXE 0.9672
35 CYH 0.9670
36 CXL 0.9670
37 ES3 0.9670
38 3TR 0.9668
39 IPH 0.9668
40 PIH 0.9662
41 HAI 0.9661
42 1MZ 0.9658
43 BYZ 0.9657
44 1CB 0.9657
45 B24 0.9656
46 HHN 0.9655
47 MR3 0.9641
48 6SP 0.9638
49 MBN 0.9635
50 GBL 0.9635
51 PYC 0.9634
52 280 0.9630
53 4HA 0.9626
54 2IM 0.9626
55 DGY 0.9625
56 03W 0.9625
57 GOL 0.9621
58 8CL 0.9617
59 3AP 0.9616
60 JBN 0.9616
61 LGA 0.9613
62 WOT 0.9610
63 BAQ 0.9608
64 273 0.9605
65 4AP 0.9604
66 TZC 0.9602
67 2AI 0.9599
68 HOW 0.9588
69 2AP 0.9588
70 HVK 0.9588
71 2PC 0.9588
72 278 0.9581
73 HGW 0.9580
74 MLA 0.9577
75 TTO 0.9575
76 9PO 0.9570
77 L60 0.9570
78 HIU 0.9569
79 JAB 0.9568
80 HRZ 0.9568
81 DMG 0.9567
82 MLI 0.9560
83 ATQ 0.9560
84 JZ5 0.9556
85 CYS 0.9555
86 SAR 0.9550
87 XAP 0.9545
88 DPR 0.9541
89 JZ7 0.9539
90 MZW 0.9536
91 TFB 0.9533
92 3PY 0.9533
93 HUI 0.9533
94 C5J 0.9530
95 E60 0.9528
96 3MT 0.9525
97 AMT 0.9521
98 A2Q 0.9518
99 FW5 0.9517
100 SMB 0.9510
101 BAL 0.9506
102 25T 0.9505
103 HYN 0.9502
104 XIX 0.9499
105 1DH 0.9498
106 BUA 0.9494
107 BP9 0.9487
108 CEJ 0.9482
109 265 0.9481
110 C2N 0.9475
111 MLM 0.9464
112 SER 0.9464
113 ABA 0.9463
114 THR 0.9462
115 TP5 0.9460
116 DXX 0.9460
117 P2D 0.9447
118 EGD 0.9446
119 H3M 0.9443
120 4JU 0.9439
121 AOA 0.9438
122 3HL 0.9437
123 IVA 0.9435
124 BAM 0.9427
125 9YL 0.9426
126 24T 0.9423
127 69O 0.9421
128 BU4 0.9419
129 DCY 0.9416
130 SSN 0.9414
131 SMV 0.9413
132 J1Z 0.9412
133 NTN 0.9412
134 DSN 0.9411
135 PRS 0.9409
136 GXV 0.9408
137 KG7 0.9407
138 QSC 0.9396
139 BMD 0.9396
140 C21 0.9395
141 PCR 0.9394
142 HQE 0.9392
143 39J 0.9392
144 HSE 0.9390
145 A3B 0.9387
146 DBB 0.9387
147 3OH 0.9386
148 LDU 0.9385
149 IQ0 0.9382
150 DE2 0.9381
151 NIO 0.9378
152 ABU 0.9377
153 LG4 0.9376
154 AAE 0.9375
155 BML 0.9374
156 LEA 0.9373
157 25R 0.9373
158 MRY 0.9373
159 1SP 0.9371
160 NCA 0.9369
161 2MH 0.9367
162 MTG 0.9367
163 9X7 0.9367
164 IMR 0.9362
165 PLQ 0.9358
166 ALO 0.9357
167 DA1 0.9357
168 285 0.9357
169 RSO 0.9355
170 FJO 0.9354
171 BEZ 0.9354
172 MEU 0.9352
173 VGL 0.9348
174 R1X 0.9348
175 BXO 0.9348
176 R2B 0.9348
177 PZA 0.9347
178 M58 0.9342
179 7EX 0.9341
180 HPY 0.9341
181 BEN 0.9341
182 GAG 0.9341
183 PXY 0.9339
184 6PC 0.9337
185 IT2 0.9336
186 2RA 0.9334
187 5AC 0.9333
188 MMU 0.9333
189 CRS 0.9333
190 T2C 0.9329
191 HY1 0.9325
192 VAL 0.9324
193 AKB 0.9323
194 BUQ 0.9322
195 SLP 0.9321
196 OXL 0.9321
197 CHT 0.9320
198 DMI 0.9319
199 BVF 0.9315
200 PBC 0.9315
201 RCO 0.9315
202 4CH 0.9314
203 MMZ 0.9311
204 OXQ 0.9310
205 FPN 0.9308
206 4HS 0.9307
207 51F 0.9306
208 3GR 0.9304
209 KSW 0.9303
210 YCP 0.9303
211 26D 0.9301
212 EDG 0.9299
213 LG3 0.9295
214 HEW 0.9295
215 NBZ 0.9293
216 URA 0.9292
217 DAB 0.9290
218 MB3 0.9288
219 DUC 0.9287
220 TZE 0.9286
221 DTL 0.9284
222 1AB 0.9284
223 IDM 0.9284
224 GBD 0.9283
225 DEN 0.9283
226 8GF 0.9282
227 NVA 0.9280
228 RSF 0.9277
229 UNU 0.9277
230 3HR 0.9275
231 CYT 0.9274
232 4JN 0.9271
233 HYP 0.9270
234 KIV 0.9269
235 MAK 0.9268
236 AC0 0.9266
237 MSF 0.9262
238 SS1 0.9257
239 PCA 0.9256
240 CIG 0.9255
241 HBA 0.9251
242 SS2 0.9251
243 7WG 0.9250
244 LAC 0.9247
245 HY3 0.9246
246 LG5 0.9244
247 4XX 0.9243
248 BE7 0.9241
249 3CH 0.9241
250 LER 0.9240
251 284 0.9240
252 BNS 0.9237
253 HCS 0.9232
254 286 0.9231
255 V1L 0.9230
256 OXD 0.9230
257 ETX 0.9229
258 FBA 0.9226
259 FAN 0.9224
260 PUT 0.9223
261 2DR 0.9218
262 B3R 0.9217
263 M3T 0.9216
264 GVH 0.9216
265 HGQ 0.9213
266 2HA 0.9212
267 4H2 0.9210
268 BTL 0.9209
269 R8A 0.9207
270 23W 0.9207
271 HSL 0.9205
272 ITU 0.9202
273 MRZ 0.9202
274 4VP 0.9201
275 4JP 0.9193
276 IND 0.9192
277 UY7 0.9190
278 RP7 0.9189
279 MTD 0.9187
280 OXM 0.9185
281 1PT 0.9185
282 HHQ 0.9184
283 NK 0.9184
284 PEA 0.9182
285 IOL 0.9182
286 4JL 0.9173
287 LZ1 0.9173
288 ECE 0.9172
289 0R1 0.9171
290 0CT 0.9171
291 4AX 0.9167
292 3ZS 0.9166
293 BZF 0.9166
294 UYA 0.9166
295 PPI 0.9165
296 NMU 0.9164
297 SGL 0.9160
298 PEL 0.9151
299 FPY 0.9148
300 C2A 0.9147
301 RIB 0.9146
302 JZ1 0.9143
303 M6W 0.9142
304 PYR 0.9142
305 1MC 0.9140
306 TMZ 0.9139
307 1DQ 0.9138
308 BZI 0.9138
309 ICC 0.9137
310 BUB 0.9137
311 HZP 0.9137
312 60P 0.9135
313 JZ9 0.9131
314 3ZQ 0.9130
315 CEE 0.9129
316 4HO 0.9124
317 URF 0.9122
318 40O 0.9121
319 JZ3 0.9118
320 ETM 0.9116
321 GLV 0.9113
322 OAA 0.9113
323 NIE 0.9113
324 GLY 0.9111
325 WBU 0.9109
326 271 0.9108
327 93Q 0.9105
328 PHB 0.9105
329 TMT 0.9099
330 FBJ 0.9099
331 HDA 0.9098
332 NAK 0.9095
333 AC5 0.9094
334 MCT 0.9094
335 4JM 0.9093
336 MPI 0.9092
337 MWM 0.9092
338 MLT 0.9091
339 CAQ 0.9088
340 PAE 0.9085
341 PXO 0.9085
342 IDH 0.9084
343 4ZE 0.9083
344 1AC 0.9083
345 FLA 0.9082
346 14J 0.9081
347 AHR 0.9081
348 2AC 0.9081
349 ICP 0.9080
350 PYD 0.9080
351 A8C 0.9080
352 A1U 0.9077
353 HV2 0.9076
354 RUU 0.9075
355 ASN 0.9074
356 FAH 0.9073
357 XBT 0.9071
358 D2P 0.9071
359 NCM 0.9070
360 BEW 0.9070
361 HX2 0.9070
362 MZG 0.9069
363 PYM 0.9068
364 938 0.9066
365 47J 0.9063
366 DTI 0.9063
367 H8N 0.9060
368 R3W 0.9059
369 92Z 0.9058
370 0R0 0.9058
371 5MH 0.9057
372 TDR 0.9056
373 2OP 0.9051
374 YHO 0.9047
375 2CH 0.9047
376 4CL 0.9043
377 CXF 0.9043
378 BXA 0.9041
379 MPD 0.9038
380 XYD 0.9037
381 GOA 0.9036
382 C2B 0.9035
383 MWJ 0.9034
384 IHG 0.9033
385 HT4 0.9031
386 TM7 0.9030
387 TAU 0.9029
388 QOS 0.9028
389 8X3 0.9027
390 FUM 0.9026
391 CRN 0.9026
392 SIN 0.9026
393 XBZ 0.9025
394 PE9 0.9024
395 CP 0.9022
396 HGY 0.9021
397 L89 0.9021
398 27Y 0.9021
399 AKR 0.9018
400 BR9 0.9017
401 HTS 0.9016
402 TZL 0.9015
403 ZBT 0.9015
404 4JJ 0.9015
405 54D 0.9014
406 34A 0.9014
407 ALA 0.9014
408 MGX 0.9013
409 NMG 0.9013
410 SAT 0.9011
411 8LG 0.9007
412 ITN 0.9006
413 2MP 0.9004
414 DAL 0.9002
415 OXE 0.9001
416 MAE 0.8999
417 3BB 0.8994
418 XPO 0.8993
419 NEQ 0.8993
420 HBR 0.8992
421 JZ2 0.8990
422 ISU 0.8989
423 TH0 0.8988
424 1BP 0.8987
425 LMR 0.8987
426 THE 0.8987
427 FP2 0.8984
428 2YU 0.8984
429 1AN 0.8984
430 5JC 0.8984
431 DTU 0.8982
432 NHY 0.8979
433 76X 0.8977
434 2HE 0.8974
435 PBE 0.8974
436 UGC 0.8973
437 192 0.8962
438 6X8 0.8960
439 40E 0.8959
440 CSS 0.8957
441 43M 0.8954
442 JZ0 0.8948
443 CRD 0.8944
444 3SS 0.8940
445 ALQ 0.8940
446 OK7 0.8939
447 IPU 0.8938
448 NPO 0.8937
449 TEO 0.8935
450 J3K 0.8934
451 ILE 0.8932
452 HVB 0.8932
453 BAE 0.8930
454 BUO 0.8930
455 HBS 0.8930
456 TB6 0.8929
457 2AF 0.8929
458 COM 0.8924
459 P1R 0.8923
460 COI 0.8923
461 AML 0.8922
462 Z6J 0.8922
463 4XR 0.8922
464 HAE 0.8919
465 4JO 0.8919
466 ATO 0.8919
467 NXA 0.8916
468 AGK 0.8908
469 NMJ 0.8907
470 EFS 0.8907
471 FQI 0.8907
472 ASP 0.8906
473 5Y9 0.8904
474 B20 0.8901
475 0PY 0.8900
476 AGU 0.8898
477 2A1 0.8898
478 F3V 0.8894
479 5UC 0.8893
480 OPE 0.8892
481 BNZ 0.8886
482 PGA 0.8886
483 PZI 0.8885
484 ICN 0.8884
485 GIF 0.8882
486 XYS 0.8881
487 S0H 0.8879
488 Y8I 0.8879
489 CIZ 0.8878
490 KOJ 0.8877
491 IUR 0.8876
492 3MC 0.8874
493 LEU 0.8874
494 3U4 0.8873
495 DCL 0.8873
496 YAN 0.8871
497 M2H 0.8870
498 VX 0.8866
499 61G 0.8861
500 OXZ 0.8860
501 ODV 0.8859
502 NIS 0.8859
503 BZX 0.8859
504 1XX 0.8857
505 ISZ 0.8854
506 P7I 0.8853
507 IOM 0.8853
508 CFI 0.8853
509 8GC 0.8852
510 DAS 0.8851
511 ETF 0.8841
512 TLD 0.8841
513 AZF 0.8841
514 FP1 0.8841
515 IZC 0.8835
516 717 0.8834
517 ICF 0.8830
518 3SK 0.8830
519 JKE 0.8824
520 4MV 0.8824
521 F50 0.8824
522 270 0.8824
523 9A4 0.8820
524 AX7 0.8819
525 9SB 0.8818
526 TM4 0.8818
527 1WD 0.8818
528 Z82 0.8818
529 4SV 0.8817
530 XM0 0.8815
531 XYP 0.8813
532 BE2 0.8813
533 4CS 0.8813
534 5MI 0.8813
535 13D 0.8807
536 FCN 0.8806
537 261 0.8806
538 SAL 0.8805
539 PKU 0.8805
540 ES6 0.8804
541 DYA 0.8803
542 QY9 0.8803
543 PHZ 0.8802
544 2MI 0.8802
545 IFM 0.8799
546 32O 0.8799
547 3CL 0.8796
548 1Y6 0.8796
549 JBE 0.8793
550 6AI 0.8792
551 0RW 0.8788
552 I1E 0.8786
553 AC6 0.8786
554 BHO 0.8783
555 WCE 0.8783
556 TLA 0.8782
557 L3Q 0.8781
558 KYD 0.8779
559 HBD 0.8777
560 HLR 0.8775
561 5MB 0.8774
562 53C 0.8771
563 POA 0.8770
564 VNJ 0.8769
565 6MH 0.8769
566 3XX 0.8768
567 3AB 0.8766
568 H76 0.8764
569 14O 0.8763
570 TPA 0.8763
571 5HN 0.8761
572 PBZ 0.8761
573 PAB 0.8760
574 4SD 0.8759
575 23A 0.8759
576 DFB 0.8757
577 2K4 0.8757
578 5H1 0.8756
579 11S 0.8756
580 7VD 0.8753
581 BRT 0.8752
582 3HB 0.8752
583 FK1 0.8750
584 3NT 0.8748
585 F60 0.8747
586 9TY 0.8746
587 0MK 0.8746
588 7N0 0.8744
589 2MY 0.8744
590 HPA 0.8744
591 H4N 0.8743
592 3MH 0.8742
593 PMB 0.8742
594 9EW 0.8742
595 MBD 0.8740
596 RIP 0.8739
597 275 0.8738
598 7WV 0.8737
599 ABV 0.8737
600 ES9 0.8735
601 GAB 0.8735
602 PG3 0.8735
603 HMH 0.8729
604 3CE 0.8728
605 QUZ 0.8728
606 SNE 0.8726
607 VSO 0.8726
608 OVV 0.8724
609 JFJ 0.8723
610 FB2 0.8723
611 2CM 0.8722
612 3FA 0.8722
613 NIZ 0.8722
614 SVN 0.8721
615 SWD 0.8719
616 PYG 0.8717
617 FLM 0.8716
618 TH7 0.8715
619 LXC 0.8715
620 HLT 0.8714
621 FFP 0.8714
622 F81 0.8713
623 DSS 0.8712
624 IP0 0.8709
625 2C9 0.8706
626 SW7 0.8706
627 WDL 0.8705
628 6M4 0.8704
629 ES4 0.8702
630 ZZ3 0.8701
631 P72 0.8699
632 9A7 0.8698
633 3BZ 0.8697
634 PPF 0.8697
635 M4T 0.8697
636 1DV 0.8693
637 F05 0.8692
638 ADE 0.8691
639 CNH 0.8687
640 4MA 0.8685
641 ORN 0.8684
642 0TR 0.8684
643 2CK 0.8683
644 1P3 0.8680
645 AX2 0.8675
646 DUB 0.8673
647 174 0.8671
648 P92 0.8670
649 2ZX 0.8664
650 826 0.8663
651 XRG 0.8658
652 JAE 0.8657
653 CP2 0.8657
654 TSZ 0.8656
655 7HP 0.8654
656 6UA 0.8651
657 3OC 0.8650
658 3Z7 0.8650
659 S76 0.8649
660 6M9 0.8648
661 NPY 0.8646
662 FYU 0.8643
663 PM6 0.8642
664 HX3 0.8642
665 3AY 0.8639
666 SRT 0.8637
667 MET 0.8634
668 YRL 0.8630
669 9HX 0.8628
670 P3K 0.8628
671 TAN 0.8625
672 10L 0.8624
673 TCV 0.8619
674 24B 0.8618
675 FBM 0.8616
676 4FA 0.8616
677 13X 0.8607
678 TF4 0.8606
679 TB0 0.8598
680 BRP 0.8583
681 1DW 0.8582
682 7CZ 0.8549
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5U61; Ligand: 7WG; 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: 5u61.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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