-->
Receptor
PDB id Resolution Class Description Source Keywords
4DVE 2.09 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE AT 2.1 A OF THE S-COMPONENT FOR BIOTIN FRO TYPE ABC TRANSPORTER LACTOCOCCUS LACTIS SUBSP. CREMORIS ECF-TRANSPORT LIGAND-BINDING DOMAIN BIOTIN BINDING MEMBRATRANSPORT PROTEIN
Ref.: STRUCTURAL DIVERGENCE OF PARALOGOUS S COMPONENTS FR ECF-TYPE ABC TRANSPORTERS. PROC.NATL.ACAD.SCI.USA V. 109 13990 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BNG A:202;
A:203;
A:204;
B:202;
B:203;
C:202;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
306.395 C15 H30 O6 CCCCC...
BTN A:201;
B:201;
C:201;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 0.3 nM
244.311 C10 H16 N2 O3 S C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DVE 2.09 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE AT 2.1 A OF THE S-COMPONENT FOR BIOTIN FRO TYPE ABC TRANSPORTER LACTOCOCCUS LACTIS SUBSP. CREMORIS ECF-TRANSPORT LIGAND-BINDING DOMAIN BIOTIN BINDING MEMBRATRANSPORT PROTEIN
Ref.: STRUCTURAL DIVERGENCE OF PARALOGOUS S COMPONENTS FR ECF-TYPE ABC TRANSPORTERS. PROC.NATL.ACAD.SCI.USA V. 109 13990 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4DVE Kd = 0.3 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 175 families.
1 4DVE Kd = 0.3 nM BTN C10 H16 N2 O3 S C1[C@H]2[C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 149 families.
1 4DVE Kd = 0.3 nM 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 : 4DVE; Ligand: BTN; Similar sites found with APoc: 58
This union binding pocket(no: 1) in the query (biounit: 4dve.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 3RV5 DXC None
3 1N8V BDD None
4 2D4V NAD 1.51515
5 3CL5 SIO 2.0202
6 4PZ6 GMP 2.52525
7 2OZ5 7XY 2.52525
8 4F06 PHB 2.52525
9 1U8V FAD 2.52525
10 1VL8 NAP 2.52525
11 3MKN DNB 3.0303
12 2C29 NAP 3.0303
13 2C29 DQH 3.0303
14 4H6Q TFB 3.0303
15 4B7X NAP 3.0303
16 4WOE 3S5 3.0303
17 5YW5 ADE 3.35196
18 4PTN PYR 3.53535
19 3O03 NAP 3.53535
20 3HP9 CF1 4.0404
21 3LSJ PLM COA 4.0404
22 3IQE F42 4.0404
23 3V1U NAD 4.0404
24 3IQE H4M 4.0404
25 4CQM NAP 5.05051
26 4C5N ACP 5.05051
27 4B4U NAP 5.05051
28 1UAY ADN 5.3719
29 4YNU FAD 5.55556
30 6EQS BV8 5.55556
31 6DEF GCP 5.55556
32 2IXB NAD 5.85586
33 2IXB A2G 5.85586
34 5N53 8NB 6.06061
35 3WLE NAD 6.15836
36 2YLD CMO 6.29921
37 2WPX ACO 6.56566
38 4V1F BQ1 6.97674
39 2EWM NAD 7.07071
40 5EJ2 NAD 7.07071
41 3AQT RCO 7.07071
42 1IHU ADP 7.07071
43 1IHU AF3 7.07071
44 6HOY AR6 7.07071
45 5A5W GUO 7.07071
46 5DEQ ARA 7.07071
47 1YOE RIB 7.07071
48 6EOM ALA LYS 7.57576
49 1LSH PLD 7.57576
50 6F9Q NAD 7.72059
51 1Q7B NAP 8.08081
52 4YHQ G10 8.08081
53 2AK3 AMP 8.08081
54 2HJ9 AI2 8.58586
55 1RJW ETF 9.09091
56 1LBF 137 10.101
57 3E3U NVC 11.1675
58 5OVK NDP 16.6667
Pocket No.: 2; Query (leader) PDB : 4DVE; Ligand: BTN; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 4dve.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2BD0 NAP None
2 1M26 GAL A2G 2.25564
3 2JAH NDP 2.52525
4 4G86 BNT 3.53535
5 4NBT NAD 4.54545
6 4C5N PXL 5.05051
7 1HFE CYS 5.69106
8 1R37 NAD 6.56566
9 1VRP IOM 7.07071
10 1ZDT PEF 14.1079
Pocket No.: 3; Query (leader) PDB : 4DVE; Ligand: BTN; Similar sites found with APoc: 9
This union binding pocket(no: 3) in the query (biounit: 4dve.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4PIV NDP 3.53535
2 1KTG AMP 6.06061
3 1JG3 ADN 6.06061
4 3ZV6 4HB 6.40569
5 3ZV6 NAD 6.40569
6 2P1E LAC 7.07071
7 1JX6 AI2 8.58586
8 5EK3 5PK 10.101
9 3TN7 NJP 11.6732
Pocket No.: 4; Query (leader) PDB : 4DVE; Ligand: BTN; Similar sites found with APoc: 4
This union binding pocket(no: 4) in the query (biounit: 4dve.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5HSA FAS 3.53535
2 5O98 NAP 4.54545
3 1U6R IOM 4.54545
4 5OVL NAP 16.6667
Pocket No.: 5; Query (leader) PDB : 4DVE; 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: 5) in the query (biounit: 4dve.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4DVE; Ligand: BTN; Similar sites found with APoc: 4
This union binding pocket(no: 6) in the query (biounit: 4dve.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5L4S NAP 2.52525
2 5L4S 6KX 2.52525
3 1GEE NAD 3.53535
4 6HOY TSN 7.07071
Pocket No.: 7; Query (leader) PDB : 4DVE; 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: 7) in the query (biounit: 4dve.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4DVE; Ligand: BTN; Similar sites found with APoc: 1
This union binding pocket(no: 8) in the query (biounit: 4dve.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3A28 NAD 4.0404
Pocket No.: 9; Query (leader) PDB : 4DVE; 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: 9) in the query (biounit: 4dve.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback