Receptor
PDB id Resolution Class Description Source Keywords
3RDO 1.4 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF R7-2 STREPTAVIDIN COMPLEXED WITH BIOTIN STREPTOMYCES AVIDINII STREPTAVIDIN VARIANTS IMPROVED DESTHIOBIOTIN BINDING OPENEDESTABILIZATION BIOTIN BINDING PROTEIN
Ref.: EVOLVED STREPTAVIDIN MUTANTS REVEAL KEY ROLE OF LOO IN HIGH-AFFINITY BINDING. PROTEIN SCI. V. 20 1145 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:303;
A:304;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
BTN A:300;
Valid;
none;
Kd = 0.14 nM
244.311 C10 H16 N2 O3 S C1[C@...
NI A:301;
Invalid;
none;
submit data
58.693 Ni [Ni+2...
SO4 A:302;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RDO 1.4 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF R7-2 STREPTAVIDIN COMPLEXED WITH BIOTIN STREPTOMYCES AVIDINII STREPTAVIDIN VARIANTS IMPROVED DESTHIOBIOTIN BINDING OPENEDESTABILIZATION BIOTIN BINDING PROTEIN
Ref.: EVOLVED STREPTAVIDIN MUTANTS REVEAL KEY ROLE OF LOO IN HIGH-AFFINITY BINDING. PROTEIN SCI. V. 20 1145 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3RDQ Kd = 0.49 nM DTB C10 H18 N2 O3 C[C@H]1[C@....
2 3RDO Kd = 0.14 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
3 3RDM Kd = 0.14 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
70% Homology Family (108)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 2G5L - FME ASP VAL GLU ALA TRP LEU n/a n/a
2 3WZO - ZOE C16 H27 N3 O5 S C1[C@H]2[C....
3 2RTM - IMI C10 H17 N3 O2 S C1[C@H]2[C....
4 4Y59 Kd = 5.8 uM T21 C14 H8 F3 N O2 c1cc(cc(c1....
5 1NQM - BTN C10 H16 N2 O3 S C1[C@H]2[C....
6 1VWQ - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
7 1NC9 - IMI C10 H17 N3 O2 S C1[C@H]2[C....
8 2RTI - GLL C4 H6 N4 O2 C12C(NC(=O....
9 5B5G Kd = 5.6 uM 6FX C14 H10 N2 O4 COC(=O)c1c....
10 4Y5D Kd = 1.2 uM MT6 C15 H11 N O4 COC(=O)c1c....
11 1SRJ - NAB C17 H12 N2 O3 c1ccc2c(c1....
12 4CPF - LH3 C32 H34 N4 O6 S COC(=O)c1c....
13 1NDJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
14 2IZL Kd = 1 uM IMI C10 H17 N3 O2 S C1[C@H]2[C....
15 2RTJ - GLL C4 H6 N4 O2 C12C(NC(=O....
16 1SWR Kd = 0.12 uM BTN C10 H16 N2 O3 S C1[C@H]2[C....
17 1SWE - BTN C10 H16 N2 O3 S C1[C@H]2[C....
18 1SRF - MTB C17 H18 N2 O3 CC(C)(C)c1....
19 1RXJ - BNI C16 H20 N4 O4 S c1cc(ccc1N....
20 1SWK Ka ~ 1000000000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
21 2RTR - IMI C10 H17 N3 O2 S C1[C@H]2[C....
22 4CPI - LH4 C36 H44 N6 O8 S3 c1cc(c(c(c....
23 2RTD - BTN C10 H16 N2 O3 S C1[C@H]2[C....
24 3WYQ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
25 2RTK - GLL C4 H6 N4 O2 C12C(NC(=O....
26 1LCZ - BH7 C16 H27 N3 O4 S C1[C@H]2[C....
27 1SWN Ka ~ 1000000000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
28 1RST Kd = 37 uM ALA TRP ARG HIS PRO GLN PHE GLY GLY n/a n/a
29 2RTG - BTN C10 H16 N2 O3 S C1[C@H]2[C....
30 1SLE Kd = 670 nM ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
31 4CPE - LUV C31 H34 N4 O3 S c1ccc(cc1)....
32 2RTE - BTN C10 H16 N2 O3 S C1[C@H]2[C....
33 3WZP - ZOF C16 H28 N4 O3 S [H]/N=C/1N....
34 1VWF Kd ~ 2200 nM ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
35 2RTO - IMI C10 H17 N3 O2 S C1[C@H]2[C....
36 1SWT - BTN C10 H16 N2 O3 S C1[C@H]2[C....
37 1SWP Ka = 100000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
38 1VWG - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
39 2RTF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
40 1VWC - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
41 1STS Ki = 10 uM PHE CYS HIS PRO GLN ASN THR NH2 n/a n/a
42 2IZI - BTN C10 H16 N2 O3 S C1[C@H]2[C....
43 1VWN Kd ~ 1500 nM ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
44 2IZF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
45 1SWD - BTN C10 H16 N2 O3 S C1[C@H]2[C....
46 1LCW - SHM C11 H18 N2 O3 S C1[C@H]2[C....
47 1RXK - BNI C16 H20 N4 O4 S c1cc(ccc1N....
48 1SRG Ki = 5 uM MHB C14 H12 N2 O3 Cc1cc(ccc1....
49 1I9H - BNI C16 H20 N4 O4 S c1cc(ccc1N....
50 1VWR - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
51 2IZH - BTN C10 H16 N2 O3 S C1[C@H]2[C....
52 2RTP - IMI C10 H17 N3 O2 S C1[C@H]2[C....
53 1SLD Kd = 270 nM ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
54 1KL3 Kd = 1.37 uM ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
55 1DF8 Kd = 0.2 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
56 3T6F - BTN C10 H16 N2 O3 S C1[C@H]2[C....
57 1VWO - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
58 1VWK - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
59 1SLG Kd = 125 uM PHE SER HIS PRO GLN ASN THR n/a n/a
60 2RTQ - IMI C10 H17 N3 O2 S C1[C@H]2[C....
61 1N43 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
62 3WZN - BTN C10 H16 N2 O3 S C1[C@H]2[C....
63 1VWD - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
64 2Y3F - BTN C10 H16 N2 O3 S C1[C@H]2[C....
65 1VWL Kd = 2.33 uM HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
66 1VWA - PHE SER HIS PRO GLN ASN THR n/a n/a
67 2IZG - BTN C10 H16 N2 O3 S C1[C@H]2[C....
68 3MG5 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
69 1SRI Ki = 0.83 uM DMB C15 H14 N2 O3 Cc1cc(cc(c....
70 1KL5 Kd = 1 uM ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
71 1VWH - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
72 1PTS - PHE SER HIS PRO GLN ASN THR n/a n/a
73 1MK5 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
74 1LUQ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
75 1VWB - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
76 2IZK - GLL C4 H6 N4 O2 C12C(NC(=O....
77 1VWE - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
78 2RTN - IMI C10 H17 N3 O2 S C1[C@H]2[C....
79 1MEP - BTN C10 H16 N2 O3 S C1[C@H]2[C....
80 3WYP - BTN C10 H16 N2 O3 S C1[C@H]2[C....
81 2RTL - IMI C10 H17 N3 O2 S C1[C@H]2[C....
82 1N9M - BTN C10 H16 N2 O3 S C1[C@H]2[C....
83 1VWI - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
84 2IZJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
85 1STR Ki = 17 uM ACE CYS HIS PRO GLN ASN THR NH2 n/a n/a
86 1VWP - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
87 1VWJ - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
88 1LCV - SNR C9 H14 N2 O3 S C1[C@H]2[C....
89 1RSU Kd = 72 uM SER ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
90 2RTH - GLL C4 H6 N4 O2 C12C(NC(=O....
91 5B5F Kd = 5.6 uM 6F3 C14 H12 N2 O4 S CNS(=O)(=O....
92 2F01 Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
93 1VWM - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
94 2GH7 Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
95 3RDQ Kd = 0.49 nM DTB C10 H18 N2 O3 C[C@H]1[C@....
96 3RDO Kd = 0.14 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
97 3RDM Kd = 0.14 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
98 3WZQ Kd = 0.00000145 M ZOF C16 H28 N4 O3 S [H]/N=C/1N....
99 3X00 Kd = 0.83 nM ZOF ZOF EDN n/a n/a
100 2QCB - KYS C24 H31 Cl N5 O4 Ru S2 c1cc(ccc1N....
101 5IRA - 9RU C31 H41 Cl2 N5 O2 Ru S Cc1cc(c(c(....
102 5F2B - 9RU C31 H41 Cl2 N5 O2 Ru S Cc1cc(c(c(....
103 4OKA - 5IR C18 H26 Ir N5 O4 S2 c1cc(ccc1N....
104 4GJV - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
105 4GJS - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
106 2WPU Kd < 60 nM KYT C24 H39 Cl N5 O2 Ru S CC1=[CH]2C....
107 3PK2 - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
108 4EKV Kd = 0.00000145 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
50% Homology Family (139)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 2G5L - FME ASP VAL GLU ALA TRP LEU n/a n/a
2 3WZO - ZOE C16 H27 N3 O5 S C1[C@H]2[C....
3 2RTM - IMI C10 H17 N3 O2 S C1[C@H]2[C....
4 4Y59 Kd = 5.8 uM T21 C14 H8 F3 N O2 c1cc(cc(c1....
5 1NQM - BTN C10 H16 N2 O3 S C1[C@H]2[C....
6 1VWQ - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
7 1NC9 - IMI C10 H17 N3 O2 S C1[C@H]2[C....
8 2RTI - GLL C4 H6 N4 O2 C12C(NC(=O....
9 5B5G Kd = 5.6 uM 6FX C14 H10 N2 O4 COC(=O)c1c....
10 4Y5D Kd = 1.2 uM MT6 C15 H11 N O4 COC(=O)c1c....
11 1SRJ - NAB C17 H12 N2 O3 c1ccc2c(c1....
12 4CPF - LH3 C32 H34 N4 O6 S COC(=O)c1c....
13 1NDJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
14 2IZL Kd = 1 uM IMI C10 H17 N3 O2 S C1[C@H]2[C....
15 2RTJ - GLL C4 H6 N4 O2 C12C(NC(=O....
16 1SWR Kd = 0.12 uM BTN C10 H16 N2 O3 S C1[C@H]2[C....
17 1SWE - BTN C10 H16 N2 O3 S C1[C@H]2[C....
18 1SRF - MTB C17 H18 N2 O3 CC(C)(C)c1....
19 1RXJ - BNI C16 H20 N4 O4 S c1cc(ccc1N....
20 1SWK Ka ~ 1000000000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
21 2RTR - IMI C10 H17 N3 O2 S C1[C@H]2[C....
22 4CPI - LH4 C36 H44 N6 O8 S3 c1cc(c(c(c....
23 2RTD - BTN C10 H16 N2 O3 S C1[C@H]2[C....
24 3WYQ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
25 2RTK - GLL C4 H6 N4 O2 C12C(NC(=O....
26 1LCZ - BH7 C16 H27 N3 O4 S C1[C@H]2[C....
27 1SWN Ka ~ 1000000000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
28 1RST Kd = 37 uM ALA TRP ARG HIS PRO GLN PHE GLY GLY n/a n/a
29 2RTG - BTN C10 H16 N2 O3 S C1[C@H]2[C....
30 1SLE Kd = 670 nM ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
31 4CPE - LUV C31 H34 N4 O3 S c1ccc(cc1)....
32 2RTE - BTN C10 H16 N2 O3 S C1[C@H]2[C....
33 3WZP - ZOF C16 H28 N4 O3 S [H]/N=C/1N....
34 1VWF Kd ~ 2200 nM ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
35 2RTO - IMI C10 H17 N3 O2 S C1[C@H]2[C....
36 1SWT - BTN C10 H16 N2 O3 S C1[C@H]2[C....
37 1SWP Ka = 100000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
38 1VWG - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
39 2RTF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
40 1VWC - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
41 1STS Ki = 10 uM PHE CYS HIS PRO GLN ASN THR NH2 n/a n/a
42 2IZI - BTN C10 H16 N2 O3 S C1[C@H]2[C....
43 1VWN Kd ~ 1500 nM ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
44 2IZF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
45 1SWD - BTN C10 H16 N2 O3 S C1[C@H]2[C....
46 1LCW - SHM C11 H18 N2 O3 S C1[C@H]2[C....
47 1RXK - BNI C16 H20 N4 O4 S c1cc(ccc1N....
48 1SRG Ki = 5 uM MHB C14 H12 N2 O3 Cc1cc(ccc1....
49 1I9H - BNI C16 H20 N4 O4 S c1cc(ccc1N....
50 1VWR - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
51 2IZH - BTN C10 H16 N2 O3 S C1[C@H]2[C....
52 2RTP - IMI C10 H17 N3 O2 S C1[C@H]2[C....
53 1SLD Kd = 270 nM ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
54 1KL3 Kd = 1.37 uM ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
55 1DF8 Kd = 0.2 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
56 3T6F - BTN C10 H16 N2 O3 S C1[C@H]2[C....
57 1VWO - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
58 1VWK - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
59 1SLG Kd = 125 uM PHE SER HIS PRO GLN ASN THR n/a n/a
60 2RTQ - IMI C10 H17 N3 O2 S C1[C@H]2[C....
61 1N43 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
62 3WZN - BTN C10 H16 N2 O3 S C1[C@H]2[C....
63 1VWD - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
64 2Y3F - BTN C10 H16 N2 O3 S C1[C@H]2[C....
65 1VWL Kd = 2.33 uM HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
66 1VWA - PHE SER HIS PRO GLN ASN THR n/a n/a
67 2IZG - BTN C10 H16 N2 O3 S C1[C@H]2[C....
68 3MG5 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
69 1SRI Ki = 0.83 uM DMB C15 H14 N2 O3 Cc1cc(cc(c....
70 1KL5 Kd = 1 uM ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
71 1VWH - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
72 1PTS - PHE SER HIS PRO GLN ASN THR n/a n/a
73 1MK5 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
74 1LUQ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
75 1VWB - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
76 2IZK - GLL C4 H6 N4 O2 C12C(NC(=O....
77 1VWE - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
78 2RTN - IMI C10 H17 N3 O2 S C1[C@H]2[C....
79 1MEP - BTN C10 H16 N2 O3 S C1[C@H]2[C....
80 3WYP - BTN C10 H16 N2 O3 S C1[C@H]2[C....
81 2RTL - IMI C10 H17 N3 O2 S C1[C@H]2[C....
82 1N9M - BTN C10 H16 N2 O3 S C1[C@H]2[C....
83 1VWI - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
84 2IZJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
85 1STR Ki = 17 uM ACE CYS HIS PRO GLN ASN THR NH2 n/a n/a
86 1VWP - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
87 1VWJ - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
88 1LCV - SNR C9 H14 N2 O3 S C1[C@H]2[C....
89 1RSU Kd = 72 uM SER ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
90 2RTH - GLL C4 H6 N4 O2 C12C(NC(=O....
91 5B5F Kd = 5.6 uM 6F3 C14 H12 N2 O4 S CNS(=O)(=O....
92 2F01 Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
93 1VWM - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
94 2GH7 Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
95 4JNJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
96 3SZJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
97 3T2W Kd = 0.00000145 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
98 3RDQ Kd = 0.49 nM DTB C10 H18 N2 O3 C[C@H]1[C@....
99 3RDO Kd = 0.14 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
100 3RDM Kd = 0.14 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
101 1Y55 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
102 1Y52 Kd = 0.00000145 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
103 2FHN - BNI C16 H20 N4 O4 S c1cc(ccc1N....
104 2OF8 - BNI C16 H20 N4 O4 S c1cc(ccc1N....
105 2FHL - BNI C16 H20 N4 O4 S c1cc(ccc1N....
106 2OFB - BNI C16 H20 N4 O4 S c1cc(ccc1N....
107 3WZQ Kd = 0.00000145 M ZOF C16 H28 N4 O3 S [H]/N=C/1N....
108 3X00 Kd = 0.83 nM ZOF ZOF EDN n/a n/a
109 3VHH Ka = 400000000 M^-1 VHH C12 H20 N2 O3 S CN1[C@H]2C....
110 2A5B Kd = 117 uM 8HG C10 H13 N5 O5 C1[C@@H]([....
111 3VHM Ka = 15000 M^-1 NPK C20 H23 N3 O9 S C[C@H](c1c....
112 5IRU - B9P C26 H24 N2 O2 S c1cc2ccc3c....
113 1LDO - SNR C9 H14 N2 O3 S C1[C@H]2[C....
114 1IJ8 - BNI C16 H20 N4 O4 S c1cc(ccc1N....
115 3VHI Ka = 2300000 M^-1 VHI C18 H22 N2 O5 S c1ccc(cc1)....
116 2A8G Kd = 205 uM GNG C10 H13 N5 O4 c1nc2c(n1[....
117 4I60 Kd = 1.87 uM B1R C20 H16 N2 O2 Ru S C1[C@H]2[C....
118 5IRW - D9P C26 H26 N2 O2 C[C@H]1[C@....
119 2QCB - KYS C24 H31 Cl N5 O4 Ru S2 c1cc(ccc1N....
120 5IRA - 9RU C31 H41 Cl2 N5 O2 Ru S Cc1cc(c(c(....
121 5F2B - 9RU C31 H41 Cl2 N5 O2 Ru S Cc1cc(c(c(....
122 4OKA - 5IR C18 H26 Ir N5 O4 S2 c1cc(ccc1N....
123 4GJV - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
124 4GJS - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
125 2WPU Kd < 60 nM KYT C24 H39 Cl N5 O2 Ru S CC1=[CH]2C....
126 3PK2 - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
127 2ZSC - BTN C10 H16 N2 O3 S C1[C@H]2[C....
128 3EW2 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
129 2C1S - BSO C10 H16 N2 O4 S C1[C@H]2[C....
130 2C1Q Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
131 4GGZ Kd = 0.066 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
132 4BJ8 Kd = 3.745 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
133 2UYW - BTN C10 H16 N2 O3 S C1[C@H]2[C....
134 2UZ2 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
135 4GDA - BTN C10 H16 N2 O3 S C1[C@H]2[C....
136 1SWG Kd = 43.9 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
137 4GD9 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
138 4BCS Kd = 103 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
139 4EKV Kd = 0.00000145 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BTN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 BTN 1 1
2 BTQ 1 1
3 SHM 0.884615 1
4 SNR 0.807692 1
5 BH7 0.734375 0.921569
6 IMI 0.644068 0.803922
7 BTI 0.62069 0.914894
8 B1R 0.6 0.632353
9 BYT 0.581081 0.87037
10 41M 0.554054 0.830189
11 BNI 0.554054 0.656716
12 B9P 0.5 0.796296
13 ZOF 0.493333 0.833333
14 LUV 0.476744 0.745763
15 NVZ 0.457143 0.75
16 LH3 0.455556 0.666667
17 BSO 0.454545 0.79661
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RDO; Ligand: BTN; Similar sites found: 56
This union binding pocket(no: 1) in the query (biounit: 3rdo.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NS0 PIO 0.003536 0.43796 None
2 4R38 RBF 0.003104 0.40235 None
3 1OGX EQU 0.005647 0.40907 0.763359
4 2ARC ARA 0.003205 0.43425 1.30719
5 4HIA FMN 0.02441 0.40484 1.30719
6 2HZQ STR 0.002897 0.44507 1.96078
7 3QRC SCR 0.01665 0.40985 1.96078
8 3ACL 3F1 0.006617 0.40814 1.96078
9 2AMT GPP 0.01867 0.40083 1.96078
10 1KGI T4A 0.01251 0.40615 2.3622
11 3RGA LSB 0.002036 0.4216 2.4735
12 1OLM VTQ 0.004264 0.43284 2.61438
13 3FW4 CAQ 0.005201 0.4257 2.61438
14 1SNY NAP 0.007254 0.42184 2.61438
15 4OMJ 2TX 0.01664 0.40966 2.61438
16 4P7X AKG 0.009122 0.40382 2.61438
17 4GJY OGA 0.002361 0.44951 3.26797
18 3P3N AKG 0.01185 0.41148 3.26797
19 4YRD 3IT 0.01422 0.40809 3.26797
20 3G08 FEE 0.04181 0.40733 3.26797
21 2XUM OGA 0.01778 0.40242 3.26797
22 3L6C MLI 0.02977 0.40038 3.26797
23 2BOS GLA GAL 0.0008526 0.47333 4.41176
24 2BOS GLA GAL GLC 0.000973 0.47148 4.41176
25 5TFZ 7BC 0.005181 0.42411 4.57516
26 4NBW NAD 0.01147 0.4137 4.57516
27 3GM5 CIT 0.0006024 0.40329 4.57516
28 3PE2 E1B 0.005305 0.44676 5.22876
29 4FFG LBS 0.00305 0.4251 5.22876
30 4XAC AKG 0.01469 0.40847 5.22876
31 4IV9 TSR 0.02089 0.40151 5.22876
32 4RM0 FUC NDG GAL 0.01571 0.40145 5.22876
33 4RM0 FUC NAG GAL 0.01653 0.40124 5.22876
34 3T50 FMN 0.003133 0.40296 5.46875
35 1V7R CIT 0.008648 0.41925 5.88235
36 4H6B 10Y 0.01213 0.4061 5.88235
37 4DE9 VTP 0.02258 0.40201 5.88235
38 4CCN OGA 0.02078 0.40102 5.88235
39 2R5V HHH 0.003187 0.42469 6.53595
40 5HWK BEZ 0.01537 0.40548 6.53595
41 2GUE NAG 0.01672 0.40244 6.55738
42 2HKA C3S 0.001701 0.40652 6.92308
43 2ADD SUC 0.01171 0.41141 7.18954
44 1Z6Z NAP 0.01384 0.41233 7.84314
45 1U6R IOM 0.01366 0.40006 7.84314
46 4RLT FSE 0.01062 0.40052 8.49673
47 4J25 OGA 0.006096 0.42689 10.4575
48 5JSP DQY 0.01135 0.41466 10.4575
49 1MJJ HAL 0.01403 0.4053 10.4575
50 1H2M OGA 0.01083 0.41338 13.4615
51 5ML3 DL3 0.01713 0.41454 14.7651
52 2OVD DAO 0.01858 0.40383 15.0327
53 5HV0 AKG 0.002731 0.4233 15.6863
54 1VYF OLA 0.01591 0.40122 16.2963
55 3N9O OGA 0.01286 0.40675 18.3007
56 3N9Q OGA 0.01369 0.40535 18.3007
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