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Receptor
PDB id Resolution Class Description Source Keywords
4BCS 1.8 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF AN AVIDIN MUTANT GALLUS GALLUS BIOTIN-BINDING PROTEIN LIGAND BINDING
Ref.: A NOVEL CHIMERIC AVIDIN WITH INCREASED THERMAL STAB USING DNA SHUFFLING. PLOS ONE V. 9E92058 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTN A:1128;
B:1128;
Valid;
Valid;
none;
none;
Kd = 103 nM
244.311 C10 H16 N2 O3 S C1[C@...
ACT A:1126;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
PO4 B:1123;
A:1129;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
PEG A:1127;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BCS 1.8 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF AN AVIDIN MUTANT GALLUS GALLUS BIOTIN-BINDING PROTEIN LIGAND BINDING
Ref.: A NOVEL CHIMERIC AVIDIN WITH INCREASED THERMAL STAB USING DNA SHUFFLING. PLOS ONE V. 9E92058 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 4BCS Kd = 103 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 1Y55 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 1Y52 Kd = 0.00000145 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
3 2FHN - BNI C16 H20 N4 O4 S c1cc(ccc1N....
4 2OF8 - BNI C16 H20 N4 O4 S c1cc(ccc1N....
5 2FHL - BNI C16 H20 N4 O4 S c1cc(ccc1N....
6 2OFB - BNI C16 H20 N4 O4 S c1cc(ccc1N....
7 1WBI - BTN C10 H16 N2 O3 S C1[C@H]2[C....
8 3VHH Ka = 400000000 M^-1 VHH C12 H20 N2 O3 S CN1[C@H]2C....
9 2A5B Kd = 117 uM 8HG C10 H13 N5 O5 C1[C@@H]([....
10 3VHM Ka = 15000 M^-1 NPK C20 H23 N3 O9 S C[C@H](c1c....
11 5IRU - B9P C26 H24 N2 O2 S c1cc2ccc3c....
12 1LDO - SNR C9 H14 N2 O3 S C1[C@H]2[C....
13 2A5C Kd = 24 uM 8DA C10 H15 N5 O4 C1[C@H]([C....
14 3VGW Ka = 200000 M^-1 NVZ C12 H18 N2 O4 S CC(=O)N1[C....
15 1IJ8 - BNI C16 H20 N4 O4 S c1cc(ccc1N....
16 3VHI Ka = 2300000 M^-1 VHI C18 H22 N2 O5 S c1ccc(cc1)....
17 2A8G Kd = 205 uM GNG C10 H13 N5 O4 c1nc2c(n1[....
18 4I60 Kd = 1.87 uM B1R C20 H16 N2 O2 Ru S C1[C@H]2[C....
19 5IRW - D9P C26 H26 N2 O2 C[C@H]1[C@....
20 2C1S - BSO C10 H16 N2 O4 S C1[C@H]2[C....
21 2C1Q Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
22 2UYW - BTN C10 H16 N2 O3 S C1[C@H]2[C....
23 2UZ2 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
24 4BCS Kd = 103 nM 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 : 4BCS; Ligand: BTN; Similar sites found with APoc: 95
This union binding pocket(no: 1) in the query (biounit: 4bcs.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2GJ5 VD3 None
2 1QIN GIP None
3 4RYV ZEA None
4 4EES FMN None
5 2ET1 GLV None
6 3FSM 2NC None
7 4Q5M ROC None
8 1SU2 ATP 1.6
9 1JQY A32 1.94175
10 5D6T NGA 2.4
11 1OLM VTQ 2.4
12 5UIU 8CG 2.4
13 3K4Z CBI 2.4
14 3T50 FMN 2.4
15 1NVM OXL 3.2
16 5G6U YJM 3.2
17 3FW4 CAQ 3.2
18 3P3N AKG 3.2
19 5JWP AKG 3.2
20 1H2M OGA 3.2
21 3PG7 PTY 3.2
22 1H2K OGA 3.2
23 2IID PHE 3.2
24 2IID FAD 3.2
25 2XUM OGA 3.2
26 4B7E OGA 3.2
27 4UIB GWX 3.2
28 4R38 RBF 3.2
29 6FMC DUE 4
30 5DKK FMN 4
31 3ZGJ RMN 4
32 3W21 AKG 4
33 2JIG PD2 4
34 4XF6 ADP 4
35 4XF6 INS 4
36 4XF6 LIP 4
37 1ONI BEZ 4
38 6GBV FMN 4
39 5O9W AKG 4.8
40 5HV0 AKG 4.8
41 5EFW FMN 4.8
42 4B1M FRU FRU 4.8
43 2V0U FMN 4.8
44 5DJT FMN 4.8
45 4Q0P 0MK 4.8
46 5DX9 T6P 4.8
47 1VYF OLA 4.8
48 1NC2 DOE 5.6
49 2HZQ STR 5.6
50 1QD1 FON 5.6
51 2RDQ AKG 5.6
52 1NC4 DOF 5.6
53 5Y4K AKR 5.6
54 6EOZ 58K 6.4
55 6EOZ AKG 6.4
56 5GZK BGC 6.4
57 2ARC ARA 6.4
58 2PR5 FMN 6.4
59 3KV5 OGA 6.4
60 5C3R AKG 6.4
61 5C3R HMU 6.4
62 5DJU FMN 6.55738
63 4J25 OGA 7.2
64 3KV4 OGA 7.2
65 3N9Q OGA 7.2
66 1QY1 PRZ 7.2
67 1I06 TZL 7.2
68 5TFZ 7BC 7.2
69 4BXF AKG 7.2
70 6FXR AKG 8
71 2XMY CDK 8
72 5ML3 DL3 8
73 4GCZ FMN 8
74 2TPS TPS 8.8
75 3GM5 CIT 9.6
76 4H6B 10Y 9.6
77 4H6B 10X 9.6
78 4K26 SFF 9.78261
79 5U98 1KX 10.101
80 5LUN OGA 10.4
81 3BRN SRO 11.2
82 4M1U A2G MBG 11.4286
83 2BOS GLA GAL GLC 11.7647
84 2BOS GLA GAL 11.7647
85 1UNB PN1 12
86 6MPT C30 12
87 3CMJ SRT 12.8
88 3QRC SCR 12.8
89 5JSP DQY 14.4
90 6F6D AKG 15.2
91 2GOO NDG 15.6863
92 1EWF PC1 16
93 2PNC CLU 16.8
94 5A5W GUO 17.6
95 3P7N FMN 18.4
Pocket No.: 2; Query (leader) PDB : 4BCS; 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: 4bcs.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4BCS; Ligand: BTN; Similar sites found with APoc: 45
This union binding pocket(no: 3) in the query (biounit: 4bcs.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5DQ8 FLF None
2 1EWJ BLM None
3 1O4T OXL None
4 2E56 MYR None
5 3U2U UDP None
6 1NX4 AKG None
7 5V1B 8UY None
8 3H9A PPY None
9 4MNS 2AX 3.2
10 3MTX PGT 3.2
11 5EQY 5RA 3.2
12 4XCB AKG 3.2
13 4IAW LIZ 3.2
14 3E85 BSU 3.2
15 5IXH OTP 4
16 2XK9 XK9 4
17 1N5S ADL 4.46429
18 2VVM PRO 4.8
19 4EE7 PIS 5.6
20 6DZN AE3 5.6
21 1I7M PUT 5.6
22 3SCM LGN 5.6
23 4GN8 ASO 6.4
24 3AVR OGA 6.4
25 3SK2 GRI 6.4
26 5TZO 7V7 6.4
27 4QDF 30Q 6.4
28 5EO8 TFU 7.2
29 3PUA OGA 7.2
30 3N9O OGA 7.2
31 1OIJ AKG 7.2
32 5KD6 LBU 8
33 5KD6 6C7 8
34 3VMG 9CA 8
35 1PVC ILE SER GLU VAL 8
36 4K6B GLU 8.8
37 3L9R L9R 9.18367
38 3RUG DB6 9.31373
39 3RGA LSB 9.6
40 4WO4 JLS 10
41 1MJJ HAL 10.4
42 4QXB OGA 13.6
43 4FFG LBS 16
44 2QL9 CIT 16.4948
45 5L6G XYP 20.8
Pocket No.: 4; Query (leader) PDB : 4BCS; 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: 4bcs.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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