Receptor
PDB id Resolution Class Description Source Keywords
6ESU 1.78 Å NON-ENZYME: BINDING ARTIFICIAL IMINE REDUCTASE MUTANT S112A-N118P-K121A-S122M STREPTOMYCES AVIDINII STREPTAVIDIN BETA-BARREL BIOTIN-BINDING PROTEIN
Ref.: DIRECTED EVOLUTION OF AN ARTIFICIAL IMINE REDUCTASE ANGEW. CHEM. INT. ED. ENGL. V. 57 1863 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:405;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
IR A:401;
A:404;
A:402;
A:403;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
192.217 Ir [Ir+4...
6IR A:400;
 Valid;
 none;
 Ki = 249.3 mM
441.568 C18 H27 N5 O4 S2 c1cc(...
SO4 A:406;
 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
6VJL 1.3 Å NON-ENZYME: BINDING STREPTAVIDIN MUTANT M112 (G26C/A46C) STREPTOMYCES AVIDINII BIOTIN-BINDING PROTEIN
Ref.: ENGINEERING A DISULFIDE-GATED SWITCH IN STREPTAVIDI REVERSIBLE BINDING WITHOUT SACRIFICING BINDING AFFI SCI REP V. 10 12483 2020
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 2QCB - KYS C24 H31 Cl N5 O4 Ru S2 c1cc(ccc1N....
2 5IRA - 9RU C31 H41 Cl2 N5 O2 Ru S Cc1cc(c(c(....
3 5F2B - 9RU C31 H41 Cl2 N5 O2 Ru S Cc1cc(c(c(....
4 4OKA - 5IR C18 H26 Ir N5 O4 S2 c1cc(ccc1N....
5 6AUL - BTN C10 H16 N2 O3 S C1[C@H]2[C....
6 4GJV - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
7 6ESU Ki = 249.3 mM 6IR C18 H27 N5 O4 S2 c1cc(ccc1N....
8 4GJS - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
9 2WPU Kd < 60 nM KYT C24 H39 Cl N5 O2 Ru S CC1=[CH]2C....
10 3PK2 - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
11 6VJL Kd = 0.000000064 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
12 6ESS - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
70% Homology Family (115)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 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 = 100000000000000 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 6VJK Kd = 0.000000064 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
28 1SWN Ka = 100000000000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
29 1RST Kd = 37 uM ALA TRP ARG HIS PRO GLN PHE GLY GLY n/a n/a
30 2RTG - BTN C10 H16 N2 O3 S C1[C@H]2[C....
31 1SLE Kd = 670 nM ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
32 4CPE - LUV C31 H34 N4 O3 S c1ccc(cc1)....
33 2RTE - BTN C10 H16 N2 O3 S C1[C@H]2[C....
34 3WZP - ZOF C16 H28 N4 O3 S [H]/N=C/1N....
35 1VWF Kd = 2200 nM ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
36 2RTO - IMI C10 H17 N3 O2 S C1[C@H]2[C....
37 1SWT - BTN C10 H16 N2 O3 S C1[C@H]2[C....
38 1SWP Ka = 100000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
39 1VWG - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
40 6M9B - BTN C10 H16 N2 O3 S C1[C@H]2[C....
41 2RTF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
42 1VWC - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
43 1STS Kd = 10 uM PHE CYS HIS PRO GLN ASN THR NH2 n/a n/a
44 2IZI - BTN C10 H16 N2 O3 S C1[C@H]2[C....
45 1VWN Kd = 1500 nM ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
46 2IZF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
47 1SWD - BTN C10 H16 N2 O3 S C1[C@H]2[C....
48 1LCW - SHM C11 H18 N2 O3 S C1[C@H]2[C....
49 1RXK - BNI C16 H20 N4 O4 S c1cc(ccc1N....
50 1SRG Ka = 200000 M^-1 MHB C14 H12 N2 O3 Cc1cc(ccc1....
51 1I9H - BNI C16 H20 N4 O4 S c1cc(ccc1N....
52 1VWR - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
53 2IZH - BTN C10 H16 N2 O3 S C1[C@H]2[C....
54 2RTP - IMI C10 H17 N3 O2 S C1[C@H]2[C....
55 1SLD Kd = 270 nM ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
56 1KL3 Kd = 1.37 uM ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
57 1DF8 Kd = 0.2 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
58 3T6F - BTN C10 H16 N2 O3 S C1[C@H]2[C....
59 1VWO - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
60 1VWK - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
61 1SLG Kd = 125 uM PHE SER HIS PRO GLN ASN THR n/a n/a
62 2RTQ - IMI C10 H17 N3 O2 S C1[C@H]2[C....
63 1N43 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
64 3WZN - BTN C10 H16 N2 O3 S C1[C@H]2[C....
65 1VWD - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
66 2Y3F - BTN C10 H16 N2 O3 S C1[C@H]2[C....
67 1VWL Kd = 2.33 uM HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
68 1VWA - PHE SER HIS PRO GLN ASN THR n/a n/a
69 2IZG - BTN C10 H16 N2 O3 S C1[C@H]2[C....
70 3MG5 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
71 1SRI Ka = 1200000 M^-1 DMB C15 H14 N2 O3 Cc1cc(cc(c....
72 1KL5 Kd = 1.02 uM ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
73 1VWH - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
74 1PTS - PHE SER HIS PRO GLN ASN THR n/a n/a
75 1MK5 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
76 1LUQ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
77 1VWB - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
78 2IZK - GLL C4 H6 N4 O2 C12C(NC(=O....
79 1VWE - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
80 2RTN - IMI C10 H17 N3 O2 S C1[C@H]2[C....
81 1MEP - BTN C10 H16 N2 O3 S C1[C@H]2[C....
82 3WYP - BTN C10 H16 N2 O3 S C1[C@H]2[C....
83 2RTL - IMI C10 H17 N3 O2 S C1[C@H]2[C....
84 1N9M - BTN C10 H16 N2 O3 S C1[C@H]2[C....
85 1VWI - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
86 2IZJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
87 1STR Kd = 17 uM ACE CYS HIS PRO GLN ASN THR NH2 n/a n/a
88 1VWP - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
89 1VWJ - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
90 1LCV - SNR C9 H14 N2 O3 S C1[C@H]2[C....
91 1RSU Kd = 72 uM SER ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
92 2RTH - GLL C4 H6 N4 O2 C12C(NC(=O....
93 5B5F Kd = 5.6 uM 6F3 C14 H12 N2 O4 S CNS(=O)(=O....
94 2F01 Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
95 1VWM - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
96 2GH7 Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
97 3RDQ Kd = 0.49 nM DTB C10 H18 N2 O3 C[C@H]1[C@....
98 3RDO Kd = 0.14 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
99 3RDM Kd = 0.14 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
100 3WZQ Kd = 0.000000064 M ZOF C16 H28 N4 O3 S [H]/N=C/1N....
101 3X00 Kd = 0.83 nM ZOF ZOF EDN n/a n/a
102 2QCB - KYS C24 H31 Cl N5 O4 Ru S2 c1cc(ccc1N....
103 5IRA - 9RU C31 H41 Cl2 N5 O2 Ru S Cc1cc(c(c(....
104 5F2B - 9RU C31 H41 Cl2 N5 O2 Ru S Cc1cc(c(c(....
105 4OKA - 5IR C18 H26 Ir N5 O4 S2 c1cc(ccc1N....
106 6AUL - BTN C10 H16 N2 O3 S C1[C@H]2[C....
107 4GJV - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
108 6ESU Ki = 249.3 mM 6IR C18 H27 N5 O4 S2 c1cc(ccc1N....
109 4GJS - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
110 2WPU Kd < 60 nM KYT C24 H39 Cl N5 O2 Ru S CC1=[CH]2C....
111 3PK2 - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
112 6VJL Kd = 0.000000064 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
113 6ESS - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
114 5N99 Kd = 61.3 uM ASN GLN DPR TRP GLN n/a n/a
115 4EKV Kd = 0.000000064 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
50% Homology Family (123)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 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 1SLE Kd = 670 nM ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
20 4CPE - LUV C31 H34 N4 O3 S c1ccc(cc1)....
21 2RTE - BTN C10 H16 N2 O3 S C1[C@H]2[C....
22 3WZP - ZOF C16 H28 N4 O3 S [H]/N=C/1N....
23 1VWF Kd = 2200 nM ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
24 2RTO - IMI C10 H17 N3 O2 S C1[C@H]2[C....
25 1SWT - BTN C10 H16 N2 O3 S C1[C@H]2[C....
26 1SWP Ka = 100000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
27 1VWG - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
28 6M9B - BTN C10 H16 N2 O3 S C1[C@H]2[C....
29 2RTF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
30 1VWC - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
31 1STS Kd = 10 uM PHE CYS HIS PRO GLN ASN THR NH2 n/a n/a
32 2IZI - BTN C10 H16 N2 O3 S C1[C@H]2[C....
33 1VWN Kd = 1500 nM ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
34 2IZF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
35 1SWD - BTN C10 H16 N2 O3 S C1[C@H]2[C....
36 1LCW - SHM C11 H18 N2 O3 S C1[C@H]2[C....
37 1RXK - BNI C16 H20 N4 O4 S c1cc(ccc1N....
38 1SRG Ka = 200000 M^-1 MHB C14 H12 N2 O3 Cc1cc(ccc1....
39 1I9H - BNI C16 H20 N4 O4 S c1cc(ccc1N....
40 1VWR - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
41 2IZH - BTN C10 H16 N2 O3 S C1[C@H]2[C....
42 2RTP - IMI C10 H17 N3 O2 S C1[C@H]2[C....
43 1SLD Kd = 270 nM ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
44 1KL3 Kd = 1.37 uM ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
45 1DF8 Kd = 0.2 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
46 3T6F - BTN C10 H16 N2 O3 S C1[C@H]2[C....
47 1VWO - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
48 1VWK - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
49 1SLG Kd = 125 uM PHE SER HIS PRO GLN ASN THR n/a n/a
50 2RTQ - IMI C10 H17 N3 O2 S C1[C@H]2[C....
51 1N43 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
52 3WZN - BTN C10 H16 N2 O3 S C1[C@H]2[C....
53 1VWD - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
54 2Y3F - BTN C10 H16 N2 O3 S C1[C@H]2[C....
55 1VWL Kd = 2.33 uM HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
56 1VWA - PHE SER HIS PRO GLN ASN THR n/a n/a
57 2IZG - BTN C10 H16 N2 O3 S C1[C@H]2[C....
58 3MG5 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
59 1SRI Ka = 1200000 M^-1 DMB C15 H14 N2 O3 Cc1cc(cc(c....
60 1KL5 Kd = 1.02 uM ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
61 1VWH - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
62 1PTS - PHE SER HIS PRO GLN ASN THR n/a n/a
63 1MK5 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
64 1LUQ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
65 1VWB - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
66 2IZK - GLL C4 H6 N4 O2 C12C(NC(=O....
67 1VWE - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
68 2RTN - IMI C10 H17 N3 O2 S C1[C@H]2[C....
69 1MEP - BTN C10 H16 N2 O3 S C1[C@H]2[C....
70 3WYP - BTN C10 H16 N2 O3 S C1[C@H]2[C....
71 2RTL - IMI C10 H17 N3 O2 S C1[C@H]2[C....
72 1N9M - BTN C10 H16 N2 O3 S C1[C@H]2[C....
73 1VWI - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
74 2IZJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
75 1STR Kd = 17 uM ACE CYS HIS PRO GLN ASN THR NH2 n/a n/a
76 1VWP - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
77 1VWJ - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
78 1LCV - SNR C9 H14 N2 O3 S C1[C@H]2[C....
79 1RSU Kd = 72 uM SER ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
80 2RTH - GLL C4 H6 N4 O2 C12C(NC(=O....
81 5B5F Kd = 5.6 uM 6F3 C14 H12 N2 O4 S CNS(=O)(=O....
82 2F01 Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
83 1VWM - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
84 2GH7 Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
85 4JNJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
86 2JGS Kd = 0.000000064 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
87 3SZJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
88 3T2W Kd = 0.000000064 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
89 3RDQ Kd = 0.49 nM DTB C10 H18 N2 O3 C[C@H]1[C@....
90 3RDO Kd = 0.14 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
91 3RDM Kd = 0.14 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
92 2OF8 - BNI C16 H20 N4 O4 S c1cc(ccc1N....
93 2FHL - BNI C16 H20 N4 O4 S c1cc(ccc1N....
94 2OFB - BNI C16 H20 N4 O4 S c1cc(ccc1N....
95 3X00 Kd = 0.83 nM ZOF ZOF EDN n/a n/a
96 2A5C Kd = 24 uM 8DA C10 H15 N5 O4 C1[C@H]([C....
97 3VGW Ka = 200000 M^-1 NVZ C12 H18 N2 O4 S CC(=O)N1[C....
98 1IJ8 - BNI C16 H20 N4 O4 S c1cc(ccc1N....
99 3VHI Ka = 2300000 M^-1 VHI C18 H22 N2 O5 S c1ccc(cc1)....
100 2A8G Kd = 205 uM GNG C10 H13 N5 O4 c1nc2c(n1[....
101 4I60 Kd = 1.87 uM B1R C20 H16 N2 O2 Ru S C1[C@H]2[C....
102 5IRW - D9P C26 H26 N2 O2 C[C@H]1[C@....
103 5F2B - 9RU C31 H41 Cl2 N5 O2 Ru S Cc1cc(c(c(....
104 4OKA - 5IR C18 H26 Ir N5 O4 S2 c1cc(ccc1N....
105 6AUL - BTN C10 H16 N2 O3 S C1[C@H]2[C....
106 4GJV - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
107 6ESU Ki = 249.3 mM 6IR C18 H27 N5 O4 S2 c1cc(ccc1N....
108 4GJS - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
109 2WPU Kd < 60 nM KYT C24 H39 Cl N5 O2 Ru S CC1=[CH]2C....
110 3PK2 - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
111 6VJL Kd = 0.000000064 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
112 6ESS - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
113 2ZSC - BTN C10 H16 N2 O3 S C1[C@H]2[C....
114 3EW2 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
115 5N99 Kd = 61.3 uM ASN GLN DPR TRP GLN n/a n/a
116 4GGZ Kd = 0.066 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
117 2UYW - BTN C10 H16 N2 O3 S C1[C@H]2[C....
118 2UZ2 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
119 4GDA - BTN C10 H16 N2 O3 S C1[C@H]2[C....
120 1SWG Kd = 43.9 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
121 4GD9 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
122 4BCS Kd = 103 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
123 4EKV Kd = 0.000000064 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6IR; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 6IR 1 1
2 BNI 0.651163 0.7
3 5IR 0.648936 0.9
4 KYS 0.594059 0.739583
5 4IR 0.560748 0.705882
6 BYT 0.484536 0.657895
7 BH7 0.483871 0.64
8 41M 0.479167 0.671233
9 LUV 0.439252 0.662338
10 LH4 0.431034 0.804598
11 44R 0.428571 0.764045
12 LH3 0.423423 0.627907
13 44Q 0.416 0.747253
14 BS5 0.41129 0.73913
15 44L 0.409449 0.708333
16 44K 0.408 0.809524
17 44O 0.403101 0.708333
18 B9P 0.401869 0.626667
Similar Ligands (3D)
Ligand no: 1; Ligand: 6IR; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6VJL; Ligand: BTN; 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: 6vjl.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6VJL; Ligand: BTN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6vjl.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6VJL; Ligand: BTN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6vjl.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6VJL; Ligand: BTN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6vjl.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
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