Receptor
PDB id Resolution Class Description Source Keywords
2QCB 1.65 Å NON-ENZYME: BINDING T7-TAGGED FULL-LENGTH STREPTAVIDIN COMPLEXED WITH RUTHENIUM STREPTOMYCES AVIDINII STREPTAVIDIN T7-TAG ARTIFICIAL TRANSFER HYDROGENASE BIOTIPROTEIN
Ref.: X-RAY STRUCTURE AND DESIGNED EVOLUTION OF AN ARTIFI TRANSFER HYDROGENASE ANGEW.CHEM.INT.ED.ENGL. V. 47 1400 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KYS A:400;
Valid;
none;
submit data
654.187 C24 H31 Cl N5 O4 Ru S2 c1cc(...
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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 (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 1RXJ - BNI C16 H20 N4 O4 S c1cc(ccc1N....
2 1SWK Ka = 100000000000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
3 2RTR - IMI C10 H17 N3 O2 S C1[C@H]2[C....
4 4CPI - LH4 C36 H44 N6 O8 S3 c1cc(c(c(c....
5 2RTD - BTN C10 H16 N2 O3 S C1[C@H]2[C....
6 3WYQ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
7 2RTK - GLL C4 H6 N4 O2 C12C(NC(=O....
8 1LCZ - BH7 C16 H27 N3 O4 S C1[C@H]2[C....
9 6VJK Kd = 0.000000064 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
10 1SWN Ka = 100000000000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
11 1RST Kd = 37 uM ALA TRP ARG HIS PRO GLN PHE GLY GLY n/a n/a
12 2RTG - BTN C10 H16 N2 O3 S C1[C@H]2[C....
13 1Y55 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
14 1Y52 Kd = 0.000000064 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
15 2FHN - BNI C16 H20 N4 O4 S c1cc(ccc1N....
16 1WBI - BTN C10 H16 N2 O3 S C1[C@H]2[C....
17 3WZQ Kd = 0.000000064 M ZOF C16 H28 N4 O3 S [H]/N=C/1N....
18 3VHH Ka = 400000000 M^-1 VHH C12 H20 N2 O3 S CN1[C@H]2C....
19 2A5B Kd = 117 uM 8HG C10 H13 N5 O5 C1[C@@H]([....
20 3VHM Ka = 15000 M^-1 NPK C20 H23 N3 O9 S C[C@H](c1c....
21 5IRU - B9P C26 H24 N2 O2 S c1cc2ccc3c....
22 1LDO - SNR C9 H14 N2 O3 S C1[C@H]2[C....
23 2QCB - KYS C24 H31 Cl N5 O4 Ru S2 c1cc(ccc1N....
24 5IRA - 9RU C31 H41 Cl2 N5 O2 Ru S Cc1cc(c(c(....
25 2C1S - BSO C10 H16 N2 O4 S C1[C@H]2[C....
26 2C1Q Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
27 4BJ8 Kd = 5.13 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KYS; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 KYS 1 1
2 6IR 0.594059 0.739583
3 5IR 0.566038 0.804124
4 4IR 0.534483 0.931373
5 LH4 0.427419 0.730769
6 0OD 0.418182 0.715686
Similar Ligands (3D)
Ligand no: 1; Ligand: KYS; 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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