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Receptor
PDB id Resolution Class Description Source Keywords
1QW9 1.2 Å EC: 3.2.1.55 CRYSTAL STRUCTURE OF A FAMILY 51 ALPHA-L- ARABINOFURANOSIDASE IN COMPLEX WITH 4-NITROPHENYL-ARA GEOBACILLUS STEAROTHERMOPHILUS HYDROLASE
Ref.: CRYSTAL STRUCTURE AND SNAPSHOTS ALONG THE REACTION PATHWAY OF A FAMILY 51 ALPHA-L-ARABINOFURANOSIDASE EMBO J. V. 22 4922 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KHP A:1750;
B:1751;
Valid;
Valid;
none;
none;
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271.223 C11 H13 N O7 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QW9 1.2 Å EC: 3.2.1.55 CRYSTAL STRUCTURE OF A FAMILY 51 ALPHA-L- ARABINOFURANOSIDASE IN COMPLEX WITH 4-NITROPHENYL-ARA GEOBACILLUS STEAROTHERMOPHILUS HYDROLASE
Ref.: CRYSTAL STRUCTURE AND SNAPSHOTS ALONG THE REACTION PATHWAY OF A FAMILY 51 ALPHA-L-ARABINOFURANOSIDASE EMBO J. V. 22 4922 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1QW8 - KHO C10 H18 O9 C1[C@H]([C....
2 1QW9 - KHP C11 H13 N O7 c1cc(ccc1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1QW8 - KHO C10 H18 O9 C1[C@H]([C....
2 1QW9 - KHP C11 H13 N O7 c1cc(ccc1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2VRQ - XYP XYP AHR n/a n/a
2 3UG5 - XYP C5 H10 O5 C1[C@H]([C....
3 3UG4 - AHR C5 H10 O5 C([C@H]1[C....
4 1QW9 - KHP C11 H13 N O7 c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KHP; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 KHP 1 1
2 PNW 0.895833 0.924528
3 GAL NPO 0.895833 0.924528
4 PNA 0.895833 0.924528
5 NBZ GLA 0.895833 0.924528
6 PNG 0.895833 0.924528
7 147 0.895833 0.924528
8 MBE 0.895833 0.924528
9 PNJ 0.709091 0.844828
10 NGB 0.677419 0.890909
11 NPJ 0.677419 0.890909
12 RCB 0.65625 0.890909
13 NSQ 0.655172 0.681159
14 LEC 0.59375 0.777778
15 6ZC 0.59375 0.777778
16 GAA 0.583333 0.907407
17 C3G 0.55 0.763636
18 GAT 0.545455 0.654545
19 XTG 0.535211 0.8
20 NPO A2G GAL 0.534247 0.753846
21 GAL A2G NPO 0.534247 0.753846
22 3XN 0.527027 0.809524
23 LAM 0.5125 0.844828
24 6Y2 0.493506 0.742424
25 LEC NGA 0.493506 0.742424
26 M2F 0.463768 0.777778
27 NFG 0.463768 0.777778
28 145 0.461538 0.890909
29 NDG BDP BDP NPO NDG 0.44086 0.742424
30 GNS BDP GNS BDP GNS BDP NPO 0.44086 0.644737
31 XYS XYS NPO 0.422535 0.839286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QW9; Ligand: KHP; Similar sites found with APoc: 36
This union binding pocket(no: 1) in the query (biounit: 1qw9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2PO3 T4K 1.41509
2 5MGD GLC GAL GAL 1.79283
3 5OA6 9PT 1.79283
4 5L77 GUX 1.81818
5 5FWE OGA 1.83727
6 5LY2 OGA 1.83727
7 2YBP 2HG 1.83727
8 2OS2 OGA 1.83727
9 2P5B OGA 1.98864
10 3WIR BGC 2.19124
11 4OOE FOM 2.22772
12 4OOE NDP 2.22772
13 3ZQ9 NOY BGC 2.39044
14 3C3N FMN 2.5641
15 5ZFJ 9BF 2.64317
16 1QFT HSM 2.85714
17 3SI2 PBD 3.36391
18 3BU1 HSM 3.37838
19 3II1 BGC 3.38645
20 5KGS 6SR 3.50109
21 1ONI BEZ 3.62319
22 1Y7I SAL 3.73134
23 2CIG 1DG 4.40252
24 4RZB NFQ 4.63576
25 1J0D 5PA 4.69208
26 1CHM CMS 4.73815
27 5Y72 DST 5.07463
28 3UYW TAU 5.14019
29 5UC9 MYR 5.75221
30 4UDK BMA 5.76369
31 5JNN 6LM 6.31579
32 4KTP BGC 6.97211
33 3TTY GLA 7.56972
34 4CD6 IFM BMA 12.8125
35 2O1C PPV 14
36 5L9Z GUX 24.6753
Pocket No.: 2; Query (leader) PDB : 1QW9; Ligand: KHP; 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: 1qw9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1QW9; Ligand: KHP; 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: 1qw9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1QW9; Ligand: KHP; Similar sites found with APoc: 27
This union binding pocket(no: 4) in the query (biounit: 1qw9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3AYS CT3 1.59574
2 2CER PGI 1.63599
3 4UCF GLA 1.79283
4 2E0P CTT 1.99203
5 2WR1 SIA GAL NAG 1.99203
6 5GNX BGC 2.56959
7 5YAS FAC 2.72374
8 1YUC EPH 2.7451
9 1XC6 GAL 2.98805
10 4EN4 GT0 3.52564
11 4EN4 GT1 3.52564
12 4EN4 ATP 3.52564
13 3OGV PTQ 3.58566
14 3PB9 1BN 3.63636
15 5H4R CTT 4.0404
16 2CET PGI 4.05983
17 4D1J DGJ 4.18327
18 3ZGJ RMN 4.31267
19 5AYI BGC 4.59519
20 1ZUA NAP 5.04732
21 3B9A NAG NAG NAG NAG NAG NAG 5.57769
22 5AYE BMA BMA 5.67164
23 1PX8 XYP 6
24 4K55 H6P 6.45161
25 2P7Q GG6 6.76692
26 2VOT NHV 6.77291
27 4K26 SFF 13.4058
Pocket No.: 5; Query (leader) PDB : 1QW9; Ligand: KHP; 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: 1qw9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1QW9; Ligand: KHP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1qw9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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