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Receptor
PDB id Resolution Class Description Source Keywords
2WPU 1.92 Å NON-ENZYME: BINDING CHAPERONED RUTHENIUM METALLODRUGS THAT RECOGNIZE TELOMERIC DNA STREPTOMYCES AVIDINII BIOTIN BINDING PROTEIN
Ref.: CHEMO-GENETIC OPTIMIZATION OF DNA RECOGNITION BY METALLODRUGS USING A PRESENTER-PROTEIN STRATEGY. CHEMISTRY V. 16 12883 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1136;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
KYT A:400;
Valid;
none;
Kd < 60 nM
598.187 C24 H39 Cl N5 O2 Ru S CC1=[...
SO4 A:1135;
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
2WPU 1.92 Å NON-ENZYME: BINDING CHAPERONED RUTHENIUM METALLODRUGS THAT RECOGNIZE TELOMERIC DNA STREPTOMYCES AVIDINII BIOTIN BINDING PROTEIN
Ref.: CHEMO-GENETIC OPTIMIZATION OF DNA RECOGNITION BY METALLODRUGS USING A PRESENTER-PROTEIN STRATEGY. CHEMISTRY V. 16 12883 2010
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 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 6ESS - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
70% Homology Family (112)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 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 6AUL - BTN C10 H16 N2 O3 S C1[C@H]2[C....
105 4GJV - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
106 6ESU Ki = 249.3 mM 6IR C18 H27 N5 O4 S2 c1cc(ccc1N....
107 4GJS - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
108 2WPU Kd < 60 nM KYT C24 H39 Cl N5 O2 Ru S CC1=[CH]2C....
109 3PK2 - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
110 6ESS - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
111 5N99 Kd = 61.3 uM ASN GLN DPR TRP GLN n/a n/a
112 4EKV Kd = 0.00000145 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
50% Homology Family (115)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 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 2RTO - IMI C10 H17 N3 O2 S C1[C@H]2[C....
20 1SWT - BTN C10 H16 N2 O3 S C1[C@H]2[C....
21 1SWP Ka = 100000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
22 1VWG - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
23 2RTF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
24 1VWC - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
25 1STS Ki = 10 uM PHE CYS HIS PRO GLN ASN THR NH2 n/a n/a
26 2IZI - BTN C10 H16 N2 O3 S C1[C@H]2[C....
27 1VWN Kd ~ 1500 nM ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
28 2IZF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
29 1SWD - BTN C10 H16 N2 O3 S C1[C@H]2[C....
30 1LCW - SHM C11 H18 N2 O3 S C1[C@H]2[C....
31 1RXK - BNI C16 H20 N4 O4 S c1cc(ccc1N....
32 1SRG Ki = 5 uM MHB C14 H12 N2 O3 Cc1cc(ccc1....
33 1I9H - BNI C16 H20 N4 O4 S c1cc(ccc1N....
34 1VWR - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
35 2IZH - BTN C10 H16 N2 O3 S C1[C@H]2[C....
36 2RTP - IMI C10 H17 N3 O2 S C1[C@H]2[C....
37 1SLD Kd = 270 nM ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
38 1KL3 Kd = 1.37 uM ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
39 1DF8 Kd = 0.2 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
40 3T6F - BTN C10 H16 N2 O3 S C1[C@H]2[C....
41 1VWO - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
42 1VWK - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
43 1SLG Kd = 125 uM PHE SER HIS PRO GLN ASN THR n/a n/a
44 2RTQ - IMI C10 H17 N3 O2 S C1[C@H]2[C....
45 1N43 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
46 3WZN - BTN C10 H16 N2 O3 S C1[C@H]2[C....
47 1VWD - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
48 2Y3F - BTN C10 H16 N2 O3 S C1[C@H]2[C....
49 1VWL Kd = 2.33 uM HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
50 1VWA - PHE SER HIS PRO GLN ASN THR n/a n/a
51 2IZG - BTN C10 H16 N2 O3 S C1[C@H]2[C....
52 3MG5 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
53 1SRI Ki = 0.83 uM DMB C15 H14 N2 O3 Cc1cc(cc(c....
54 1KL5 Kd = 1 uM ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
55 1VWH - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
56 1PTS - PHE SER HIS PRO GLN ASN THR n/a n/a
57 1MK5 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
58 1LUQ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
59 1VWB - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
60 2IZK - GLL C4 H6 N4 O2 C12C(NC(=O....
61 1VWE - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
62 2RTN - IMI C10 H17 N3 O2 S C1[C@H]2[C....
63 1MEP - BTN C10 H16 N2 O3 S C1[C@H]2[C....
64 3WYP - BTN C10 H16 N2 O3 S C1[C@H]2[C....
65 2RTL - IMI C10 H17 N3 O2 S C1[C@H]2[C....
66 1N9M - BTN C10 H16 N2 O3 S C1[C@H]2[C....
67 1VWI - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
68 2IZJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
69 1STR Ki = 17 uM ACE CYS HIS PRO GLN ASN THR NH2 n/a n/a
70 1VWP - ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
71 1VWJ - HIS PRO GLN GLY PRO PRO CYS LYS NH2 LEA n/a n/a
72 1LCV - SNR C9 H14 N2 O3 S C1[C@H]2[C....
73 1RSU Kd = 72 uM SER ASN TRP SER HIS PRO GLN PHE GLU LYS n/a n/a
74 2RTH - GLL C4 H6 N4 O2 C12C(NC(=O....
75 5B5F Kd = 5.6 uM 6F3 C14 H12 N2 O4 S CNS(=O)(=O....
76 2F01 Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
77 1VWM - ACE CYS HIS PRO GLN PHE CYS NH2 n/a n/a
78 2GH7 Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
79 4JNJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
80 2JGS Kd = 10 fM BTN C10 H16 N2 O3 S C1[C@H]2[C....
81 3SZJ - BTN C10 H16 N2 O3 S C1[C@H]2[C....
82 3T2W Kd = 0.00000145 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
83 3RDQ Kd = 0.49 nM DTB C10 H18 N2 O3 C[C@H]1[C@....
84 3RDO Kd = 0.14 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
85 3RDM Kd = 0.14 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
86 2OF8 - BNI C16 H20 N4 O4 S c1cc(ccc1N....
87 2FHL - BNI C16 H20 N4 O4 S c1cc(ccc1N....
88 2OFB - BNI C16 H20 N4 O4 S c1cc(ccc1N....
89 3X00 Kd = 0.83 nM ZOF ZOF EDN n/a n/a
90 2A5C Kd = 24 uM 8DA C10 H15 N5 O4 C1[C@H]([C....
91 3VGW Ka = 200000 M^-1 NVZ C12 H18 N2 O4 S CC(=O)N1[C....
92 1IJ8 - BNI C16 H20 N4 O4 S c1cc(ccc1N....
93 3VHI Ka = 2300000 M^-1 VHI C18 H22 N2 O5 S c1ccc(cc1)....
94 2A8G Kd = 205 uM GNG C10 H13 N5 O4 c1nc2c(n1[....
95 4I60 Kd = 1.87 uM B1R C20 H16 N2 O2 Ru S C1[C@H]2[C....
96 5IRW - D9P C26 H26 N2 O2 C[C@H]1[C@....
97 5F2B - 9RU C31 H41 Cl2 N5 O2 Ru S Cc1cc(c(c(....
98 4OKA - 5IR C18 H26 Ir N5 O4 S2 c1cc(ccc1N....
99 6AUL - BTN C10 H16 N2 O3 S C1[C@H]2[C....
100 4GJV - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
101 6ESU Ki = 249.3 mM 6IR C18 H27 N5 O4 S2 c1cc(ccc1N....
102 4GJS - 0OD C21 H32 Cl3 N3 O2 Rh S CC12=C3([R....
103 2WPU Kd < 60 nM KYT C24 H39 Cl N5 O2 Ru S CC1=[CH]2C....
104 3PK2 - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
105 6ESS - 4IR C28 H45 Cl Ir N5 O4 S2 C[CH]12[CH....
106 2ZSC - BTN C10 H16 N2 O3 S C1[C@H]2[C....
107 3EW2 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
108 5N99 Kd = 61.3 uM ASN GLN DPR TRP GLN n/a n/a
109 4GGZ Kd = 0.066 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
110 2UYW - BTN C10 H16 N2 O3 S C1[C@H]2[C....
111 2UZ2 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
112 1SWG Kd = 43.9 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
113 4GD9 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
114 4BCS Kd = 103 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
115 4EKV Kd = 0.00000145 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KYT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 KYT 1 1
2 0OD 0.401786 0.831461
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WPU; Ligand: KYT; Similar sites found with APoc: 127
This union binding pocket(no: 1) in the query (biounit: 2wpu.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
1 2HZQ STR None
2 2BOS GLA GAL None
3 2BOS GLA GAL GLC None
4 4IAW LIZ None
5 4NS0 PIO None
6 4UTU LRY None
7 1KQW RTL None
8 4UTW RFW None
9 1LFO OLA None
10 3JUC PCA None
11 3OCP CMP None
12 5AVF TAU None
13 2P7Q GG6 None
14 1OGX EQU 0.763359
15 4ZSI GLP 1.25786
16 1E1O LYS 1.25786
17 5OFW 9TW 1.25786
18 5N53 8NB 1.25786
19 5GP0 GPP 1.34228
20 3RGA LSB 1.88679
21 3QRC SCR 1.91083
22 4JH6 FCN 2.17391
23 1O4T OXL 2.25564
24 3SK2 GRI 2.27273
25 4EE7 PIS 2.51572
26 4YZ5 SLT 2.51572
27 5A96 GTP 2.51572
28 1Q8Y ADE 2.51572
29 1I7M PUT 2.51572
30 5L9B AKG 2.51572
31 5L9V OGA 2.51572
32 4MA6 28E 2.54777
33 2JIG PD2 3.14465
34 1QY1 PRZ 3.14465
35 1GT4 UNA 3.14465
36 3G08 FEE 3.14465
37 4M26 AKG 3.57143
38 5EO8 TFU 3.77358
39 4BXF AKG 3.77358
40 3E85 BSU 3.79747
41 3GM5 CIT 4.40252
42 5HV0 AKG 4.40252
43 3RWP ABQ 4.40252
44 4AVV CD 4.40252
45 4AVV GHE 4.40252
46 2J0W ASP 4.40252
47 4K6B GLU 4.40252
48 5JSP DQY 4.40252
49 5W1E PHB 4.40252
50 5TFZ 7BC 4.66667
51 5V3D FCN 4.82759
52 2NZ2 ASP 4.84262
53 5K21 6QF 4.96454
54 4FFG LBS 5.03145
55 2GJ5 VD3 5.03145
56 1SDW IYT 5.03145
57 2OVW CBI 5.03145
58 5I0U DCY 5.03145
59 5GZK BGC 5.03145
60 5HCA BGC 5.03145
61 4CNO 9PY 5.03145
62 3VV1 GAL FUC 5.03145
63 3HAV ATP 5.03145
64 4RYV ZEA 5.16129
65 5BVB DOG 5.30303
66 4YEE 4CQ 5.55556
67 1V7R CIT 5.66038
68 4H6B 10Y 5.66038
69 1NX4 AKG 5.66038
70 2R5V HHH 5.66038
71 6DZN AE3 5.66038
72 4CCN OGA 5.66038
73 3KDM TES 5.66038
74 4H6B 10X 5.66038
75 4RLT FSE 5.6962
76 6BU0 IHP 6.10687
77 2HKA C3S 6.15385
78 5N0L ILE 6.28931
79 4MNS 2AX 6.28931
80 5LXB 7A9 6.28931
81 4N7C AEF 6.28931
82 5HWK BEZ 6.28931
83 2FCU AKG 6.28931
84 4J25 OGA 6.91824
85 5IXH OTP 6.91824
86 1OJJ GLC GAL 6.91824
87 1OJK GLC BGC 6.91824
88 2A1L PCW 6.91824
89 3NX2 FER 6.91824
90 3RUG DB6 6.91824
91 5ML3 DL3 7.38255
92 5Y4K AKR 7.54717
93 3L6C MLI 7.54717
94 3DBX PLM 7.54717
95 3L9R L9R 7.54717
96 1N5S ADL 8.03571
97 1QIN GIP 8.1761
98 1OH2 SUC 8.1761
99 4R3U 3KK 8.1761
100 4R3U 3HC 8.1761
101 2GUE NAG 8.19672
102 2HYQ MAN MAN 8.19672
103 2NU5 NAG 8.19672
104 2HYR BGC GLC 8.19672
105 2IUW AKG 8.80503
106 5KWY C3S 8.80503
107 2QL9 CIT 9.27835
108 1A5Z FBP 9.43396
109 2VFT SOR 9.43396
110 2XMY CDK 9.43396
111 4XCB AKG 10.0629
112 3A76 SPD 10.6918
113 3THR C2F 10.6918
114 3VMG 9CA 10.6918
115 4WO4 JLS 11.3208
116 3X27 TRP 11.3208
117 4U0W 16G 11.3208
118 2GOO NDG 11.7647
119 4M1U A2G MBG 12.8571
120 4CS4 ANP 13.1387
121 4CS4 AXZ 13.1387
122 5L6G XYP 13.2075
123 1OPB RET 13.4328
124 3O94 NCA 13.8365
125 4B1M FRU FRU 15.0943
126 3PUR 2HG 17.6101
127 5JWP AKG 31.5789
Pocket No.: 2; Query (leader) PDB : 2WPU; Ligand: KYT; 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: 2wpu.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2WPU; Ligand: KYT; 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: 2wpu.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2WPU; Ligand: KYT; 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: 2wpu.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
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