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 COMPLEX WITH 4-NITROPHENYL-ARA GEOBACILLUS STEAROTHERMOPHILUS HYDROLASE
Ref.: CRYSTAL STRUCTURE AND SNAPSHOTS ALONG THE REACTION 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;
 submit data
271.223 C11 H13 N O7 c1cc(...
View in 3D viewer
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 COMPLEX WITH 4-NITROPHENYL-ARA GEOBACILLUS STEAROTHERMOPHILUS HYDROLASE
Ref.: CRYSTAL STRUCTURE AND SNAPSHOTS ALONG THE REACTION 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 - XYP AHR n/a n/a
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 - XYP AHR n/a n/a
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 (2D)
Ligand no: 1; Ligand: KHP; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 KHP 1 1
2 GLA NPO 0.895833 0.924528
3 147 0.895833 0.924528
4 PNA 0.895833 0.924528
5 PNG 0.895833 0.924528
6 NBZ GLA 0.895833 0.924528
7 MBE 0.895833 0.924528
8 PNW 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 JFZ 0.589286 0.777778
17 GAA 0.583333 0.907407
18 C3G 0.55 0.763636
19 GAT 0.545455 0.654545
20 XTG 0.535211 0.8
21 A2G NPO GAL 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 BDP NPO NDG BDP NDG 0.44086 0.742424
30 BDP NPO GNS BDP GNS BDP GNS 0.44086 0.644737
31 BDP NPO GNS BDP 0.430108 0.631579
32 XYS NPO XYS 0.422535 0.839286
Similar Ligands (3D)
Ligand no: 1; Ligand: KHP; Similar ligands found: 169
No: Ligand Similarity coefficient
1 U55 0.9268
2 QTJ 0.9192
3 TVC 0.9172
4 XYS XYS 0.9136
5 5R9 0.9118
6 7FZ 0.9083
7 CWP 0.9080
8 GAL PHB 0.9062
9 MQS 0.9059
10 XYP XYP 0.9059
11 5TU 0.9044
12 6H2 0.9042
13 EDG AHR 0.9028
14 1UR 0.9026
15 NAR 0.9025
16 GJG 0.9022
17 97K 0.9020
18 5YA 0.9010
19 OUG 0.8992
20 7ZO 0.8985
21 1V0 0.8984
22 2OX 0.8984
23 121 0.8974
24 40W 0.8957
25 1FL 0.8953
26 83D 0.8941
27 6T5 0.8941
28 R7T 0.8939
29 Q92 0.8936
30 LZ4 0.8924
31 2UV 0.8922
32 EMU 0.8902
33 5R8 0.8899
34 U4J 0.8896
35 AHR AHR 0.8895
36 QTD 0.8893
37 38E 0.8893
38 WCU 0.8891
39 47X 0.8888
40 1UZ 0.8885
41 8UY 0.8882
42 MRE 0.8881
43 8EU 0.8877
44 VIB 0.8871
45 JFS 0.8869
46 GVI 0.8865
47 MHB 0.8864
48 72G 0.8863
49 LVY 0.8843
50 0NJ 0.8841
51 IDZ 0.8840
52 TVZ 0.8838
53 F18 0.8834
54 GAL NPO 0.8831
55 0UL 0.8823
56 U13 0.8818
57 BNY 0.8809
58 GNK 0.8806
59 338 0.8801
60 J2N 0.8801
61 802 0.8801
62 FQP 0.8799
63 G1L 0.8795
64 FT1 0.8783
65 797 0.8782
66 BGK 0.8773
67 FT3 0.8770
68 FLF 0.8768
69 AWE 0.8764
70 ESJ 0.8761
71 9JH 0.8760
72 4FC 0.8758
73 8OE 0.8756
74 OUA 0.8753
75 MQR 0.8752
76 7W7 0.8752
77 PRH 0.8751
78 G8V 0.8751
79 DIH 0.8748
80 2L1 0.8748
81 1Q1 0.8748
82 4MP 0.8748
83 A64 0.8741
84 NXB 0.8736
85 1V8 0.8733
86 A05 0.8729
87 3D1 0.8728
88 TCL 0.8728
89 TCT 0.8726
90 1UT 0.8725
91 UKW 0.8725
92 MZR 0.8722
93 LJ5 0.8721
94 A26 0.8720
95 PW5 0.8720
96 BX4 0.8719
97 A63 0.8719
98 6MD 0.8718
99 833 0.8714
100 J5Z 0.8705
101 FBC 0.8705
102 AD6 0.8705
103 BMC 0.8699
104 8E3 0.8693
105 NPS 0.8689
106 NU3 0.8687
107 JE7 0.8687
108 OUL 0.8686
109 4AF 0.8684
110 FT2 0.8681
111 LOX XYP 0.8681
112 M2E 0.8677
113 ERZ 0.8675
114 F91 0.8675
115 56N 0.8674
116 Q2S 0.8672
117 DGO Z61 0.8671
118 XYP XYS 0.8669
119 HPX 0.8668
120 LVP 0.8667
121 JON 0.8657
122 7EH 0.8646
123 FCW 0.8642
124 KVW 0.8640
125 536 0.8639
126 S1C 0.8639
127 WDW 0.8638
128 JVD 0.8629
129 BTN 0.8624
130 9VQ 0.8624
131 5CX 0.8622
132 7WD 0.8621
133 Q8G 0.8610
134 JVB 0.8608
135 8OB 0.8607
136 5S9 0.8606
137 0OM 0.8599
138 JZ8 0.8597
139 28A 0.8596
140 DCN 0.8595
141 0MB 0.8593
142 0K7 0.8593
143 14N 0.8588
144 5WW 0.8587
145 C0V 0.8586
146 ADN 0.8585
147 A9B 0.8578
148 VBC 0.8572
149 IMK 0.8571
150 C1Y 0.8569
151 CX5 0.8568
152 AYS 0.8567
153 9W7 0.8566
154 JSX 0.8565
155 5AD 0.8559
156 J45 0.8553
157 ZEA 0.8552
158 9K2 0.8551
159 1KN 0.8549
160 HGK 0.8549
161 7NU 0.8539
162 AUY 0.8539
163 FB4 0.8536
164 D9T 0.8525
165 S1D 0.8524
166 4K2 0.8517
167 EAT 0.8514
168 EQW 0.8512
169 UV4 0.8507
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1qw9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1qw9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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
APoc FAQ
Feedback