Receptor
PDB id Resolution Class Description Source Keywords
1WPY 1.6 Å EC: 6.3.4.15 CRYSTAL STRUCTURE OF BIOTIN-(ACETYL-COA-CARBOXYLASE) LIGASE PYROCOCCUS HORIKOSHII OT3 IN COMPLEX WITH BIOTIN PYROCOCCUS HORIKOSHII BIOTIN DIMER STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI LIGASE
Ref.: CRYSTAL STRUCTURES OF BIOTIN PROTEIN LIGASE FROM PY HORIKOSHII OT3 AND ITS COMPLEXES: STRUCTURAL BASIS ACTIVATION J.MOL.BIOL. V. 353 322 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTN A:1301;
B:1302;
Valid;
Valid;
none;
none;
submit data
244.311 C10 H16 N2 O3 S C1[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WPY 1.6 Å EC: 6.3.4.15 CRYSTAL STRUCTURE OF BIOTIN-(ACETYL-COA-CARBOXYLASE) LIGASE PYROCOCCUS HORIKOSHII OT3 IN COMPLEX WITH BIOTIN PYROCOCCUS HORIKOSHII BIOTIN DIMER STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI LIGASE
Ref.: CRYSTAL STRUCTURES OF BIOTIN PROTEIN LIGASE FROM PY HORIKOSHII OT3 AND ITS COMPLEXES: STRUCTURAL BASIS ACTIVATION J.MOL.BIOL. V. 353 322 2005
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1WPY - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 2EJF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1WPY - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 2EJF - BTN C10 H16 N2 O3 S C1[C@H]2[C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1WPY - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 2EJF - 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 BTN 1 1
2 BTQ 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 41M 0.554054 0.830189
11 BNI 0.554054 0.656716
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 : 1WPY; Ligand: BTN; Similar sites found: 40
This union binding pocket(no: 1) in the query (biounit: 1wpy.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GUC MAN 0.003437 0.44255 None
2 2RCU BUJ 0.007714 0.41438 2.55319
3 2X1L MET 0.03076 0.40602 2.55319
4 4TS1 TYR 0.02137 0.41476 2.97872
5 5EW9 5VC 0.03685 0.40489 2.97872
6 2GVJ DGB 0.01072 0.40027 2.97872
7 1O8B ABF 0.03315 0.40066 3.19635
8 2WLG SOP 0.008953 0.41085 3.25581
9 2GN3 MAN 0.002849 0.45058 3.40426
10 2GN3 MMA 0.003457 0.44331 3.40426
11 4CS4 AXZ 0.001907 0.43303 3.40426
12 2GMM MAN MAN 0.01133 0.42857 3.40426
13 4CS4 ANP 0.002351 0.42296 3.40426
14 2PHW MAN MAN 0.02559 0.41061 3.40426
15 2WKQ FMN 0.008511 0.40789 4.25532
16 3KRR DQX 0.0174 0.40403 4.25532
17 3ACL 3F1 0.0002343 0.40665 4.68085
18 3LQV ADE 0.01028 0.44561 5.21739
19 1N9L FMN 0.005333 0.41697 5.50459
20 3ZJX BOG 0.007706 0.44373 5.53191
21 3E9I XAH 0.002806 0.40981 5.53191
22 5LXT GTP 0.01693 0.40936 5.59441
23 3A7R LAQ 0.00009137 0.47772 5.95745
24 5X8G S0N 0.008067 0.41119 5.95745
25 2E5A LAQ 0.0002507 0.44952 6.80851
26 4LO2 GAL BGC 0.005824 0.45617 7.48299
27 1E1O LYS 0.0009365 0.42133 8.51064
28 2IU8 PLM 0.003929 0.41602 8.51064
29 5T8U LPA 0.0001332 0.40458 8.51064
30 1KGI T4A 0.00139 0.40771 8.66142
31 3DLG GWE 0.004529 0.42946 8.93617
32 2XG5 EC2 0.03322 0.40322 10.0917
33 2XG5 EC5 0.03322 0.40322 10.0917
34 1NAA 6FA 0.008868 0.40608 10.6383
35 1HE1 AF3 0.009312 0.43381 14.2045
36 2CJU PHX 0.003803 0.44667 17.6991
37 3I7V B4P 0.008767 0.44764 20.8955
38 2ART LPA AMP 0.00003133 0.43684 21.7021
39 5L2J 6UL 0.003621 0.43507 22.1277
40 5L2J 70E 0.003887 0.43507 22.1277
Pocket No.: 2; Query (leader) PDB : 1WPY; Ligand: BTN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1wpy.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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