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Receptor
PDB id Resolution Class Description Source Keywords
2C1Q 2.1 Å NON-ENZYME: BINDING X-RAY STRUCTURE OF BIOTIN BINDING PROTEIN FROM CHICKEN GALLUS GALLUS BIOTIN BINDING PROTEIN
Ref.: STRUCTURE AND CHARACTERIZATION OF A NOVEL CHICKEN BIOTIN-BINDING PROTEIN A (BBP-A). BMC STRUCT.BIOL. V. 7 8 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTN A:1126;
Valid;
none;
Kd ~ 0.1 pM
244.311 C10 H16 N2 O3 S C1[C@...
GOL A:1127;
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
2C1Q 2.1 Å NON-ENZYME: BINDING X-RAY STRUCTURE OF BIOTIN BINDING PROTEIN FROM CHICKEN GALLUS GALLUS BIOTIN BINDING PROTEIN
Ref.: STRUCTURE AND CHARACTERIZATION OF A NOVEL CHICKEN BIOTIN-BINDING PROTEIN A (BBP-A). BMC STRUCT.BIOL. V. 7 8 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 2C1S - BSO C10 H16 N2 O4 S C1[C@H]2[C....
2 2C1Q Kd ~ 0.1 pM 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 (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 : 2C1Q; Ligand: BTN; Similar sites found with APoc: 114
This union binding pocket(no: 1) in the query (biounit: 2c1q.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5HV0 AKG None
2 2FKA BEF None
3 2AK3 AMP None
4 5N0L ILE None
5 1OLM VTQ None
6 1TE2 PGA None
7 3FGZ BEF None
8 4NS0 PIO None
9 1O4T OXL None
10 3GM5 CIT None
11 1L5Y BEF None
12 1SQL GUN None
13 1NKI PPF None
14 3P3N AKG 1.5873
15 2Y0I AKG 1.5873
16 1H2K OGA 1.5873
17 2XUM OGA 1.5873
18 3QRC SCR 1.5873
19 4B7E OGA 1.5873
20 3B6R CRN 2.38095
21 3AVR OGA 2.38095
22 4JCA CIT 2.38095
23 2ET1 GLV 2.38095
24 1QY1 PRZ 2.38095
25 4KYS VIB 3.1746
26 2R0N TGC 3.1746
27 1UNB PN1 3.96825
28 1UNB AKG 3.96825
29 5GVL GI8 3.96825
30 5GVL PLG 3.96825
31 1VRP IOM 3.96825
32 4XCB AKG 3.96825
33 4Q5M ROC 3.96825
34 1NVM OXL 4.16667
35 2JIG PD2 4.7619
36 5TZO 7V7 4.7619
37 4NMC FAD 4.7619
38 5Y4K AKR 4.7619
39 5LUN OGA 4.7619
40 4NMC 2OP 4.7619
41 4IAW LIZ 4.7619
42 5IXH OTP 4.7619
43 5IXG OTP 4.7619
44 4Y3O OGA 4.7619
45 2Z77 HE7 4.7619
46 4MNS 2AX 4.7619
47 3WIR BGC 4.7619
48 5DKK FMN 4.7619
49 3FW4 CAQ 5.55556
50 4H6B 10Y 5.55556
51 2HZQ STR 5.55556
52 5GZK BGC 5.55556
53 3W21 AKG 5.55556
54 5XLS URA 5.55556
55 4FFG LBS 6.34921
56 6F6D AKG 6.34921
57 4RLT FSE 6.34921
58 4YZ5 SLT 6.34921
59 1J3R 6PG 6.34921
60 1XE7 GUN 6.34921
61 4FFG 0U8 6.34921
62 5O9W AKG 7.14286
63 1NC4 DOF 7.14286
64 1NC2 DOE 7.14286
65 3KXC PLM 7.14286
66 3PUA OGA 7.14286
67 3CQO FUC 7.14286
68 4J25 OGA 7.93651
69 2JG1 TA6 7.93651
70 5N87 N66 7.93651
71 4M1U A2G MBG 8.57143
72 3RMK BML 8.73016
73 5C3R HMU 8.73016
74 5C3R AKG 8.73016
75 1TIW FAD 8.73016
76 1TIW TFB 8.73016
77 6EOZ AKG 9.52381
78 6EOZ 58K 9.52381
79 5EO8 TFU 9.52381
80 1XVB BHL 10.3175
81 2W8Q SIN 10.3175
82 4NAO AKG 10.3175
83 5UIU 8CG 10.3175
84 1QIN GIP 11.1111
85 3TTN SPD 11.1111
86 4WOE 3S5 11.1111
87 4B1M FRU FRU 11.1111
88 2GL0 ADN 11.1111
89 2BOS GLA GAL 11.7647
90 2BOS GLA GAL GLC 11.7647
91 2BOS GLA GAL GLC NBU 11.7647
92 2XMY CDK 11.9048
93 3NNF AKG 11.9048
94 5LIA 6XN 11.9048
95 1U6R IOM 11.9048
96 3UG4 AHR 11.9048
97 2GJ5 VD3 12.6984
98 4WO4 JLS 12.6984
99 5XIO HFG 12.6984
100 2GOO NDG 12.7451
101 4BXF AKG 13.4921
102 5JSP DQY 13.4921
103 3H9A PPY 15.0794
104 1NML CIT 15.0794
105 3JSX CC2 15.873
106 4IA6 EIC 16.6667
107 4CCN OGA 17.1429
108 1EWF PC1 17.4603
109 2XG5 EC5 17.4603
110 2XG5 EC2 17.4603
111 6CDG PRO GLY LEU TRP LYS SER 19.8413
112 3RUG DB6 29.3651
113 3G08 FEE 29.3651
114 3QUZ QUV 29.3651
Pocket No.: 2; Query (leader) PDB : 2C1Q; 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: 2c1q.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2C1Q; 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: 2c1q.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2C1Q; 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: 2c1q.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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