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Receptor
PDB id Resolution Class Description Source Keywords
4BJ8 2.4 Å NON-ENZYME: BINDING ZEBAVIDIN DANIO RERIO BIOTIN-BINDING PROTEIN
Ref.: ZEBAVIDIN PLOS ONE V. 8E77207 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTN L:1125;
M:1124;
I:1123;
G:1123;
A:1123;
O:1123;
H:1123;
F:1123;
N:1123;
B:1123;
K:1123;
E:1123;
P:1124;
D:1123;
J:1123;
C:1123;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Kd = 3.745 nM
244.311 C10 H16 N2 O3 S C1[C@...
GOL L:1126;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BJ8 2.4 Å NON-ENZYME: BINDING ZEBAVIDIN DANIO RERIO BIOTIN-BINDING PROTEIN
Ref.: ZEBAVIDIN PLOS ONE V. 8E77207 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 4BJ8 Kd = 3.745 nM 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 4BJ8 Kd = 3.745 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 1RXJ - BNI C16 H20 N4 O4 S c1cc(ccc1N....
2 1SWK Ka ~ 1000000000000 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 1SWN Ka ~ 1000000000000 M^-1 BTN C10 H16 N2 O3 S C1[C@H]2[C....
10 1RST Kd = 37 uM ALA TRP ARG HIS PRO GLN PHE GLY GLY n/a n/a
11 2RTG - BTN C10 H16 N2 O3 S C1[C@H]2[C....
12 1SLE Kd = 670 nM ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
13 4CPE - LUV C31 H34 N4 O3 S c1ccc(cc1)....
14 2RTE - BTN C10 H16 N2 O3 S C1[C@H]2[C....
15 3WZP - ZOF C16 H28 N4 O3 S [H]/N=C/1N....
16 1VWF Kd ~ 2200 nM ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 n/a n/a
17 1Y55 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
18 1Y52 Kd = 0.00000145 M BTN C10 H16 N2 O3 S C1[C@H]2[C....
19 2FHN - BNI C16 H20 N4 O4 S c1cc(ccc1N....
20 1WBI - BTN C10 H16 N2 O3 S C1[C@H]2[C....
21 3WZQ Kd = 0.00000145 M ZOF C16 H28 N4 O3 S [H]/N=C/1N....
22 3VHH Ka = 400000000 M^-1 VHH C12 H20 N2 O3 S CN1[C@H]2C....
23 2A5B Kd = 117 uM 8HG C10 H13 N5 O5 C1[C@@H]([....
24 3VHM Ka = 15000 M^-1 NPK C20 H23 N3 O9 S C[C@H](c1c....
25 5IRU - B9P C26 H24 N2 O2 S c1cc2ccc3c....
26 1LDO - SNR C9 H14 N2 O3 S C1[C@H]2[C....
27 2QCB - KYS C24 H31 Cl N5 O4 Ru S2 c1cc(ccc1N....
28 5IRA - 9RU C31 H41 Cl2 N5 O2 Ru S Cc1cc(c(c(....
29 2C1S - BSO C10 H16 N2 O4 S C1[C@H]2[C....
30 2C1Q Kd ~ 0.1 pM BTN C10 H16 N2 O3 S C1[C@H]2[C....
31 4BJ8 Kd = 3.745 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
32 4GDA - 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 : 4BJ8; Ligand: BTN; Similar sites found with APoc: 118
This union binding pocket(no: 1) in the query (biounit: 4bj8.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2HZQ STR None
2 5A67 3PO None
3 4FGC PQ0 None
4 5N0L ILE None
5 5I0U DCY None
6 1OGX EQU None
7 3IT7 TLA None
8 5IXG OTP None
9 5KD6 6C7 None
10 5KD6 LBU None
11 4IJP 1EH None
12 1SQL GUN None
13 3EGI ADP None
14 6CUZ FEV None
15 6AM8 PLT 0.50505
16 1QIN GIP 1.5873
17 4RYV ZEA 1.5873
18 4U03 TLL 2.38095
19 4U03 GTP 2.38095
20 2JIG PD2 2.38095
21 2YNE YNE 2.38095
22 2YNE NHW 2.38095
23 3N9O OGA 2.38095
24 3GM5 CIT 2.38095
25 3N9Q OGA 2.38095
26 3N9P OGA 2.38095
27 4FAI PBD 2.38095
28 4CNO 9PY 3.1746
29 2NX1 RP5 3.1746
30 4B1M FRU FRU 3.1746
31 2CHT TSA 3.1746
32 2NX1 PEP 3.1746
33 1EWF PC1 3.1746
34 2VGD XYP XYP 3.1746
35 3NNT DQA 3.1746
36 3T50 FMN 3.90625
37 1RZM E4P 3.96825
38 2GJ5 VD3 3.96825
39 5WSY 7UC 3.96825
40 6FC1 MGP 3.96825
41 6EOZ 58K 3.96825
42 6EOZ AKG 3.96825
43 4J25 OGA 3.96825
44 5EO8 TFU 3.96825
45 4IF4 BEF 3.96825
46 1YUM NCN 3.96825
47 4OIV XX9 3.96825
48 5TFZ 7BC 4.66667
49 4GN8 ASO 4.7619
50 4NS0 PIO 4.7619
51 2GOO NDG 4.7619
52 4FFG LBS 4.7619
53 5IXH OTP 4.7619
54 5Y4K AKR 4.7619
55 4XCB AKG 4.7619
56 2FCU AKG 4.7619
57 1O4T OXL 4.7619
58 4RLT FSE 4.7619
59 1QD1 FON 5.55556
60 4WOE 3S5 5.55556
61 2V0U FMN 5.55556
62 4MLM TLA 5.55556
63 3FYS PLM 5.55556
64 5EFW FMN 5.55556
65 2VVM PRO 5.55556
66 2WKQ FMN 5.55556
67 5DJU FMN 5.55556
68 4XF6 ADP 5.55556
69 4XF6 INS 5.55556
70 4XF6 LIP 5.55556
71 5WBF LAC 5.55556
72 2FKA BEF 5.55556
73 4DYO SD4 5.55556
74 6F6D AKG 5.55556
75 5T2Z 017 6.06061
76 5FS0 5JC 6.34921
77 1KAR HSM 6.34921
78 1YFZ IMP 6.34921
79 2IDV M7G 7.14286
80 1VYF OLA 7.14286
81 6MPT C30 7.14286
82 4JCA CIT 7.93651
83 1OIJ AKG 7.93651
84 1ZB6 GST 7.93651
85 2WMC MGP 8.73016
86 5JWP AKG 8.73016
87 5UIU 8CG 8.73016
88 3P3N AKG 8.73016
89 1H2M OGA 8.73016
90 4B7E OGA 8.73016
91 2XUM OGA 8.73016
92 2Y0I AKG 8.73016
93 2OVW CBI 8.73016
94 1H2K OGA 8.73016
95 5DZ2 212 9.52381
96 1QY1 PRZ 9.52381
97 1WUR 8DG 9.52381
98 2JBM SRT 9.52381
99 5O9W AKG 10.3175
100 4BPZ GLC BGC BGC 10.3175
101 6FBZ MGP 11.1111
102 4MNS 2AX 11.1111
103 3UYW TAU 11.1111
104 1UNB AKG 11.9048
105 4Y3O OGA 11.9048
106 4CCK OGA 11.9048
107 2AK3 AMP 13.4921
108 3KA2 2NC 13.4921
109 3KV5 OGA 14.2857
110 5N53 8NB 16.6667
111 4Z24 FAD 16.6667
112 4RSL FAD 16.6667
113 5SWI BMA 18.254
114 5JSP DQY 18.254
115 3BP1 GUN 19.8413
116 1REQ DCA 20.6349
117 5HV0 AKG 29.3651
118 5A61 3PO 30.1587
Pocket No.: 2; Query (leader) PDB : 4BJ8; Ligand: BTN; Similar sites found with APoc: 38
This union binding pocket(no: 2) in the query (biounit: 4bj8.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5SVV FMN None
2 2E56 MYR None
3 1CEB AMH None
4 3H2K BOG None
5 4WG0 CHD None
6 2R5V HHH None
7 3NNF AKG 2.38095
8 5Y9D FAD 3.1746
9 2ZRU FMN 3.96825
10 2P7Q GG6 3.96825
11 4R78 AMP 3.96825
12 5OCM 9RH 4.7619
13 3E2M E2M 4.7619
14 3VP6 HLD 4.7619
15 2Z6D FMN 5.55556
16 4WO4 JLS 5.55556
17 4BHL ARG 6.34921
18 3FW4 CAQ 6.34921
19 4BG4 ARG 6.34921
20 2O07 SPD 7.14286
21 2O07 MTA 7.14286
22 3WIR BGC 7.14286
23 4ZJS 4P0 7.14286
24 3LF0 ATP 7.89474
25 2Z6C FMN 8.73016
26 5MLR GRQ 9.52381
27 5MLR NAP 9.52381
28 4KTP BGC 10.3175
29 5EVY SAL 11.9048
30 1UNB PN1 11.9048
31 4CCN OGA 11.9048
32 3D9F N6C 11.9048
33 3KV4 OGA 11.9048
34 2JG1 TA6 12.6984
35 4Z3X 4KX 13.4921
36 3G5N PB2 14.2857
37 1V7R CIT 15.0794
38 4M1U A2G MBG 17.4603
Pocket No.: 3; Query (leader) PDB : 4BJ8; Ligand: BTN; Similar sites found with APoc: 15
This union binding pocket(no: 3) in the query (biounit: 4bj8.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5EZU MYR None
2 3MTX PGT None
3 5OO5 UUA None
4 3TL1 JRO None
5 6CDG PRO GLY LEU TRP LYS SER 2.38095
6 3TTM PUT 2.38095
7 5GM5 CBI 3.1746
8 3TTY GLA 3.96825
9 4LIT AKG 5.55556
10 5HGZ MLA 8.73016
11 5A9A UTP 8.73016
12 1O68 KIV 12.6984
13 5CC2 CKA 19.0476
14 4D1J DGJ 23.0159
15 1JGU HBC 34.9206
Pocket No.: 4; Query (leader) PDB : 4BJ8; Ligand: BTN; Similar sites found with APoc: 16
This union binding pocket(no: 4) in the query (biounit: 4bj8.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3E8T UQ8 None
2 1SQS TLA None
3 3E85 BSU 3.1746
4 5DKK FMN 3.96825
5 1VRP IOM 4.7619
6 1NVM OXL 4.7619
7 5DJT FMN 5.55556
8 4BXF AKG 5.55556
9 3CQL NAG 5.55556
10 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 6.34921
11 2JDR L20 6.34921
12 5G41 AP5 7.14286
13 1RJ9 GCP 8.73016
14 1KGI T4A 10.3175
15 5JCA FAD 10.3175
16 4YZ5 SLT 10.3175
Pocket No.: 5; Query (leader) PDB : 4BJ8; Ligand: BTN; Similar sites found with APoc: 18
This union binding pocket(no: 5) in the query (biounit: 4bj8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2XK9 XK9 None
2 4R38 RBF None
3 2J9L ATP None
4 2CM4 RCL 1.5873
5 3H9A PPY 3.1746
6 4R3U 3HC 3.96825
7 4R3U 3KK 3.96825
8 5I8T LAC 4.7619
9 4KP7 1UQ 4.7619
10 4KP7 NAP 4.7619
11 2WHL MAN BMA BMA 4.7619
12 5BU3 4W9 4.8913
13 3P7N FMN 5.55556
14 3U7Q HCA 5.55556
15 4B0T ADP 7.14286
16 5AB1 BCD TA5 HP6 MAN 7.14286
17 1ZB6 DIN 7.93651
18 4M26 AKG 11.1111
Pocket No.: 6; Query (leader) PDB : 4BJ8; Ligand: BTN; Similar sites found with APoc: 13
This union binding pocket(no: 6) in the query (biounit: 4bj8.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2GQS C2R 1.5873
2 4RW3 IPD 2.38095
3 3SZB I1E 3.96825
4 1OJK GLC BGC 7.93651
5 1OJJ GLC GAL 7.93651
6 4P7X AKG 12.6984
7 4P7X YCP 12.6984
8 5INJ 6C7 13.4921
9 3Q8G PEE 14.2857
10 5E58 CPZ 14.2857
11 4QM9 CYS 15.0794
12 5U98 1KX 18.254
13 3VMG 9CA 19.8413
Pocket No.: 7; Query (leader) PDB : 4BJ8; Ligand: BTN; Similar sites found with APoc: 13
This union binding pocket(no: 7) in the query (biounit: 4bj8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3IS2 FAD None
2 5ZFJ 9BF None
3 4HIA FMN 1.13636
4 1N9L FMN 2.75229
5 4E1O PLP PVH 4.7619
6 5ML3 DL3 5.55556
7 5FP3 3JI 5.55556
8 2BOS GLA GAL 5.88235
9 5XVG 8FX 6.34921
10 5TPV TYD 7.14286
11 4B7S QLE 8.73016
12 5N87 N66 12.6984
13 2TPS TPS 19.0476
Pocket No.: 8; Query (leader) PDB : 4BJ8; Ligand: BTN; Similar sites found with APoc: 8
This union binding pocket(no: 8) in the query (biounit: 4bj8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2PR5 FMN None
2 2ET1 GLV None
3 5DCH 1YO 3.1746
4 4GCZ FMN 4.7619
5 4YRD 3IT 6.34921
6 3BU1 HSM 7.14286
7 5DX9 T6P 7.93651
8 1M5B BN1 11.1111
Pocket No.: 9; Query (leader) PDB : 4BJ8; Ligand: BTN; Similar sites found with APoc: 15
This union binding pocket(no: 9) in the query (biounit: 4bj8.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6BU0 IHP None
2 1N5S ADL None
3 5U9J GER 2.38095
4 4H69 10Y 3.1746
5 1Q9I TEO 3.1746
6 1Q9I FAD 3.1746
7 4DDY DN6 4.7619
8 4IN9 SER TRP PHE PRO 4.7619
9 5A0U CHT 4.7619
10 1WHT BZS 5.55556
11 6FL8 TIY 12.6984
12 6FL8 ADP 12.6984
13 3K8D KDO 13.4921
14 4Z3X MTE 13.4921
15 4JAW NGT GAL 23.8095
Pocket No.: 10; Query (leader) PDB : 4BJ8; Ligand: BTN; Similar sites found with APoc: 8
This union binding pocket(no: 10) in the query (biounit: 4bj8.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5IXK 6EW None
2 5A5W GUO 3.1746
3 2OAZ I96 4.7619
4 3THR C2F 6.34921
5 3IHB GLU 7.14286
6 5LV1 78T 7.14286
7 3G08 FEE 7.14286
8 4EU7 CIT 16.6667
Pocket No.: 11; Query (leader) PDB : 4BJ8; Ligand: BTN; Similar sites found with APoc: 1
This union binding pocket(no: 11) in the query (biounit: 4bj8.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5KBE IPH 9.52381
Pocket No.: 12; Query (leader) PDB : 4BJ8; Ligand: BTN; Similar sites found with APoc: 11
This union binding pocket(no: 12) in the query (biounit: 4bj8.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3D72 FAD None
2 6EWZ GTP 3.1746
3 2P3C 3TL 6.06061
4 3A8H TAY 6.34921
5 5LY2 OGA 7.93651
6 4QDC ASD 9.52381
7 3URB DPF 10.3175
8 1OLM VTQ 10.3175
9 5Y02 HBX 13.0841
10 4WUJ FMN 15.0794
11 5F7J ADE 16.6667
Pocket No.: 13; Query (leader) PDB : 4BJ8; Ligand: BTN; Similar sites found with APoc: 10
This union binding pocket(no: 13) in the query (biounit: 4bj8.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2ARC ARA 1.5873
2 3UNG ADP 3.96825
3 2HKA C3S 4.7619
4 2YG2 FLC 5.55556
5 4MIB 28M 6.34921
6 2W8Q SIN 6.34921
7 3ZGJ RMN 7.14286
8 5XQL C2E 9.52381
9 3PUA OGA 14.2857
10 4IP7 FLC 17.4603
Pocket No.: 14; Query (leader) PDB : 4BJ8; Ligand: BTN; Similar sites found with APoc: 7
This union binding pocket(no: 14) in the query (biounit: 4bj8.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6E1Q CFA 1.5873
2 2XMY CDK 2.38095
3 3STD MQ0 4.7619
4 3I7S PYR 5.55556
5 2OCI TYC 5.55556
6 5GM1 SAH 19.8413
7 5YW5 ADE 42.8571
Pocket No.: 15; Query (leader) PDB : 4BJ8; Ligand: BTN; Similar sites found with APoc: 7
This union binding pocket(no: 15) in the query (biounit: 4bj8.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4I3V NAD 4.7619
2 4W6Z ETF 4.7619
3 2NZ2 ASP 6.34921
4 1J3R 6PG 8.73016
5 3D9F FAD 11.9048
6 3FSM 2NC 13.4921
7 5XQW 8EU 21.4286
Pocket No.: 16; Query (leader) PDB : 4BJ8; Ligand: BTN; Similar sites found with APoc: 6
This union binding pocket(no: 16) in the query (biounit: 4bj8.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3VV1 GAL FUC 1.5873
2 4F7E 0SH 5.55556
3 6GG9 FMN 5.55556
4 4HA6 FAD 7.93651
5 4J36 FAD 9.52381
6 2HSA FMN 10.3175
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