Receptor
PDB id Resolution Class Description Source Keywords
1aed 2.1 Å EC: 1.11.1.5 SPECIFICITY OF LIGAND BINDING TO A BURIED POLAR CAVITY AT TH SITE OF CYTOCHROME C PEROXIDASE (3,4-DIMETHYLTHIAZOLE) 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
DTI A:296;
 Valid;
 none;
 submit data
114.189 C5 H8 N S Cc1cs...
HEM A:295;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
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: DTI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DTI 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: DTI; Similar ligands found: 463
No: Ligand Similarity coefficient
1 MMZ 1.0000
2 3ZQ 1.0000
3 KSW 0.9996
4 HSL 0.9970
5 MB3 0.9966
6 40O 0.9929
7 DMI 0.9896
8 CAQ 0.9864
9 4AX 0.9830
10 OXE 0.9818
11 L89 0.9815
12 92Z 0.9802
13 FP2 0.9793
14 DGY 0.9793
15 8LG 0.9792
16 285 0.9786
17 938 0.9776
18 2AF 0.9773
19 76X 0.9770
20 JZ0 0.9769
21 93Q 0.9751
22 1AN 0.9748
23 BEW 0.9742
24 HTS 0.9742
25 2CH 0.9731
26 CYH 0.9707
27 DXX 0.9703
28 280 0.9699
29 CXL 0.9687
30 YAN 0.9683
31 H3M 0.9664
32 6X8 0.9653
33 MBN 0.9638
34 IPH 0.9628
35 7EX 0.9614
36 WOT 0.9601
37 2OP 0.9601
38 NIS 0.9593
39 4AP 0.9591
40 GOL 0.9591
41 LGA 0.9590
42 HYN 0.9589
43 OXM 0.9587
44 HAI 0.9586
45 3AP 0.9582
46 2AP 0.9581
47 HVK 0.9580
48 AMT 0.9572
49 OXL 0.9568
50 LAC 0.9563
51 2IM 0.9561
52 24T 0.9561
53 LG3 0.9560
54 CYT 0.9556
55 CRS 0.9551
56 PYR 0.9548
57 9PO 0.9539
58 RCO 0.9537
59 8GF 0.9537
60 26D 0.9529
61 DAL 0.9529
62 HRZ 0.9527
63 CEJ 0.9523
64 HGY 0.9523
65 URA 0.9522
66 LG5 0.9516
67 3MT 0.9515
68 284 0.9500
69 TMZ 0.9499
70 BVF 0.9488
71 GXE 0.9484
72 3CH 0.9481
73 ALA 0.9480
74 DUC 0.9479
75 8CL 0.9478
76 TMT 0.9473
77 BAQ 0.9473
78 TTO 0.9471
79 4XX 0.9470
80 BNZ 0.9469
81 E60 0.9469
82 3TR 0.9459
83 XIX 0.9446
84 SER 0.9442
85 V1L 0.9436
86 0PY 0.9426
87 PHZ 0.9425
88 HPY 0.9423
89 HHN 0.9422
90 B20 0.9416
91 OXD 0.9415
92 ATQ 0.9410
93 4MZ 0.9405
94 B3R 0.9397
95 1CB 0.9391
96 CIG 0.9390
97 HGQ 0.9389
98 5KX 0.9387
99 GBL 0.9385
100 A2Q 0.9384
101 CYS 0.9382
102 L60 0.9380
103 P1R 0.9375
104 25T 0.9372
105 HEW 0.9371
106 HIU 0.9370
107 PIH 0.9366
108 2KT 0.9365
109 TF4 0.9361
110 1MZ 0.9357
111 5MP 0.9355
112 JZ6 0.9351
113 HOW 0.9342
114 2MZ 0.9336
115 NAK 0.9336
116 2AI 0.9334
117 93B 0.9331
118 278 0.9330
119 4H2 0.9330
120 HHQ 0.9320
121 M3T 0.9316
122 JZ3 0.9315
123 HGW 0.9314
124 5Y9 0.9314
125 MR3 0.9310
126 IDH 0.9303
127 2RA 0.9300
128 KG7 0.9297
129 ES3 0.9297
130 0R0 0.9293
131 BUO 0.9292
132 MZY 0.9292
133 DMG 0.9287
134 RSF 0.9284
135 PYM 0.9281
136 DBB 0.9275
137 DSN 0.9275
138 A3B 0.9275
139 1PT 0.9268
140 6MH 0.9268
141 3ZS 0.9265
142 2C9 0.9263
143 3FA 0.9263
144 MBD 0.9263
145 3MC 0.9259
146 URF 0.9258
147 WBU 0.9253
148 PYG 0.9252
149 1DH 0.9248
150 BYZ 0.9248
151 ECE 0.9246
152 1AC 0.9245
153 ICP 0.9244
154 PYZ 0.9243
155 TDR 0.9232
156 DUB 0.9230
157 5UC 0.9230
158 R8A 0.9228
159 JZ1 0.9220
160 2CM 0.9218
161 1XX 0.9218
162 PYD 0.9218
163 FLM 0.9215
164 J1Z 0.9214
165 MWM 0.9213
166 A1U 0.9210
167 FFP 0.9209
168 2MY 0.9208
169 XYP 0.9206
170 286 0.9200
171 43M 0.9200
172 2DR 0.9199
173 XYD 0.9198
174 ALQ 0.9193
175 BR9 0.9193
176 TM4 0.9191
177 27Y 0.9190
178 MCT 0.9188
179 GXV 0.9188
180 4JO 0.9183
181 4ZE 0.9183
182 ICC 0.9182
183 XBZ 0.9181
184 NK 0.9179
185 MWJ 0.9178
186 MZ0 0.9176
187 1MC 0.9173
188 GMN 0.9170
189 AX2 0.9167
190 SMB 0.9166
191 4HO 0.9163
192 5MH 0.9162
193 WDL 0.9161
194 TH0 0.9158
195 NEQ 0.9157
196 6UA 0.9157
197 6SP 0.9152
198 3MH 0.9150
199 4DX 0.9149
200 2AC 0.9149
201 YHO 0.9147
202 275 0.9146
203 3GR 0.9145
204 4JJ 0.9145
205 JZ2 0.9144
206 2MP 0.9143
207 34A 0.9143
208 3PY 0.9138
209 4CL 0.9135
210 MLI 0.9134
211 0TR 0.9134
212 TM7 0.9134
213 QOS 0.9134
214 HBS 0.9130
215 3AY 0.9129
216 Y8I 0.9121
217 MZG 0.9119
218 3CE 0.9119
219 HUI 0.9112
220 MLA 0.9112
221 5AN 0.9106
222 13X 0.9105
223 LXC 0.9105
224 2ZX 0.9104
225 39J 0.9101
226 7CZ 0.9100
227 5ZE 0.9096
228 282 0.9096
229 HT4 0.9094
230 FPY 0.9091
231 2YU 0.9089
232 DCY 0.9087
233 47J 0.9081
234 PLQ 0.9079
235 5JC 0.9077
236 PCR 0.9077
237 DA1 0.9077
238 AHR 0.9077
239 XYS 0.9070
240 TLD 0.9065
241 25R 0.9063
242 NVI 0.9063
243 IUR 0.9061
244 HQE 0.9060
245 FPI 0.9058
246 ALF 0.9055
247 BVC 0.9054
248 AKR 0.9052
249 4CH 0.9051
250 ABN 0.9050
251 M2H 0.9047
252 GOA 0.9047
253 DAB 0.9045
254 ABA 0.9043
255 FPN 0.9042
256 PXY 0.9035
257 FAH 0.9033
258 LG4 0.9032
259 C5J 0.9028
260 SYN 0.9027
261 GVH 0.9026
262 BR8 0.9026
263 HBX 0.9020
264 BZF 0.9019
265 94N 0.9018
266 GLV 0.9018
267 61G 0.9016
268 4JU 0.9010
269 4HS 0.9008
270 4JN 0.9008
271 ERH 0.9003
272 BZI 0.9001
273 VAL 0.9000
274 IND 0.9000
275 YTB 0.9000
276 BML 0.8998
277 DEN 0.8991
278 MLT 0.8991
279 AMC 0.8990
280 HAE 0.8985
281 4JP 0.8984
282 0R1 0.8983
283 IOL 0.8980
284 0CT 0.8979
285 GLY 0.8978
286 HLT 0.8978
287 THR 0.8971
288 MPI 0.8970
289 RP7 0.8969
290 DCD 0.8966
291 APY 0.8965
292 KIV 0.8965
293 BAL 0.8963
294 1MR 0.8960
295 3OH 0.8957
296 PYF 0.8956
297 NHY 0.8952
298 2MH 0.8951
299 PYJ 0.8947
300 MAK 0.8943
301 BVG 0.8943
302 9CL 0.8943
303 PPI 0.8936
304 LZ1 0.8934
305 23W 0.8933
306 03W 0.8931
307 C2N 0.8921
308 NBE 0.8909
309 IMD 0.8905
310 MMU 0.8902
311 PY7 0.8900
312 HVQ 0.8900
313 PZO 0.8898
314 64K 0.8896
315 HUH 0.8893
316 TCZ 0.8890
317 DTL 0.8888
318 NMU 0.8887
319 IDM 0.8883
320 ALO 0.8880
321 0MK 0.8878
322 F3V 0.8875
323 NIE 0.8874
324 MGX 0.8873
325 P2D 0.8870
326 ARA 0.8868
327 TRI 0.8864
328 RIP 0.8861
329 F50 0.8860
330 3Z7 0.8857
331 TAY 0.8854
332 ARB 0.8851
333 1AB 0.8850
334 192 0.8849
335 ADE 0.8849
336 GBD 0.8847
337 FOA 0.8844
338 HPA 0.8842
339 B24 0.8839
340 D2P 0.8838
341 6HQ 0.8832
342 JZ9 0.8830
343 MEU 0.8823
344 7HP 0.8823
345 AGU 0.8822
346 2A1 0.8819
347 OXQ 0.8818
348 FUC 0.8816
349 EDG 0.8811
350 5AC 0.8806
351 HY3 0.8805
352 9HX 0.8804
353 BTE 0.8794
354 265 0.8794
355 HVB 0.8785
356 9DA 0.8785
357 MRY 0.8781
358 6MP 0.8780
359 2EZ 0.8780
360 PRO 0.8780
361 PM6 0.8779
362 R3W 0.8777
363 TCV 0.8774
364 TSZ 0.8772
365 HSE 0.8769
366 2HA 0.8768
367 MZW 0.8767
368 TP5 0.8766
369 3XX 0.8762
370 JIF 0.8761
371 ES4 0.8760
372 9TY 0.8760
373 ZZT 0.8753
374 7WA 0.8752
375 PYC 0.8748
376 GAG 0.8747
377 60P 0.8747
378 23A 0.8747
379 SAL 0.8743
380 LER 0.8742
381 FUL 0.8738
382 DTU 0.8735
383 2PC 0.8735
384 24B 0.8734
385 FW5 0.8730
386 10L 0.8730
387 PRI 0.8729
388 SVN 0.8723
389 FYU 0.8719
390 DFU 0.8715
391 AKB 0.8713
392 FPK 0.8713
393 HMH 0.8712
394 BRP 0.8710
395 BP1 0.8707
396 CRN 0.8706
397 R2B 0.8704
398 BAE 0.8703
399 C2A 0.8702
400 DFB 0.8700
401 SWD 0.8697
402 150 0.8697
403 RIB 0.8695
404 IP0 0.8694
405 ASP 0.8694
406 JAB 0.8688
407 9X7 0.8682
408 IFM 0.8682
409 51F 0.8680
410 AZF 0.8680
411 260 0.8679
412 F05 0.8678
413 T6C 0.8675
414 45C 0.8675
415 FUF 0.8674
416 F81 0.8670
417 O7U 0.8660
418 OHG 0.8660
419 7MH 0.8660
420 BP9 0.8660
421 F4Z 0.8659
422 ATO 0.8656
423 BE2 0.8655
424 9EW 0.8654
425 BUQ 0.8651
426 SEJ 0.8651
427 H76 0.8650
428 4SV 0.8650
429 4ZC 0.8649
430 HLR 0.8647
431 JBE 0.8645
432 1WD 0.8644
433 VNJ 0.8642
434 ABE 0.8639
435 NCM 0.8637
436 3U4 0.8635
437 SGL 0.8635
438 TZC 0.8634
439 OXZ 0.8625
440 12M 0.8620
441 SMV 0.8619
442 AAE 0.8617
443 JBN 0.8613
444 KYD 0.8611
445 J3K 0.8610
446 1WG 0.8609
447 TC7 0.8607
448 3SK 0.8602
449 ES6 0.8597
450 JKE 0.8596
451 2CQ 0.8590
452 FCA 0.8580
453 TBP 0.8574
454 CP2 0.8563
455 0RW 0.8557
456 1DW 0.8549
457 P3K 0.8543
458 NSP 0.8539
459 LMR 0.8539
460 8H8 0.8535
461 ZZ3 0.8528
462 BXA 0.8527
463 35C 0.8516
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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