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Receptor
PDB id Resolution Class Description Source Keywords
2JGS 1.9 Å NON-ENZYME: BINDING CIRCULAR PERMUTANT OF AVIDIN GALLUS GALLUS BIOTIN-BINDING PROTEIN GLYCOPROTEIN
Ref.: RATIONAL MODIFICATION OF LIGAND-BINDING PREFERENCE AVIDIN BY CIRCULAR PERMUTATION AND MUTAGENESIS. CHEMBIOCHEM V. 9 1124 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTN A:1001;
B:1001;
C:1001;
D:1001;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 10 fM
244.311 C10 H16 N2 O3 S C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JGS 1.9 Å NON-ENZYME: BINDING CIRCULAR PERMUTANT OF AVIDIN GALLUS GALLUS BIOTIN-BINDING PROTEIN GLYCOPROTEIN
Ref.: RATIONAL MODIFICATION OF LIGAND-BINDING PREFERENCE AVIDIN BY CIRCULAR PERMUTATION AND MUTAGENESIS. CHEMBIOCHEM V. 9 1124 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 2JGS Kd = 10 fM BTN C10 H16 N2 O3 S C1[C@H]2[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 2JGS Kd = 10 fM 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: BTN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 BTQ 1 1
2 BTN 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 BNI 0.554054 0.656716
11 41M 0.554054 0.830189
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 : 2JGS; Ligand: BTN; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2jgs.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5UGW GSH 2.30769
2 6ES9 FAD 16.9231
Pocket No.: 2; Query (leader) PDB : 2JGS; Ligand: BTN; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2jgs.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3MAG 3MA 2.30769
Pocket No.: 3; Query (leader) PDB : 2JGS; Ligand: BTN; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 2jgs.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4UOR GP9 13.8462
Pocket No.: 4; Query (leader) PDB : 2JGS; Ligand: BTN; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 2jgs.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1U0A BGC BGC BGC BGC 3.84615
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