Receptor
PDB id Resolution Class Description Source Keywords
1WB4 1.4 Å EC: 3.2.1.8 S954A MUTANT OF THE FERULOYL ESTERASE MODULE FROM CLOSTRIDIUM THERMOCELLUM COMPLEXED WITH SINAPINATE CLOSTRIDIUM THERMOCELLUM ESTERASE FAMILY 1 FERULIC ACID GLYCOSIDASE HYDROLASE REPEAT XYLAN DEGRADATION XYLANASE
Ref.: MOLECULAR DETERMINANTS OF SUBSTRATE SPECIFICITY IN THE FERULOYL ESTERASE MODULE OF XYLANASE 10B FROM CLOSTRIDIUM THERMOCELLUM ACTA CRYSTALLOGR.,SECT.D V. 61 194 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:2089;
B:2091;
Invalid;
Invalid;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
CD A:2090;
A:2091;
A:2092;
A:2093;
A:2094;
A:2095;
A:2096;
A:2097;
A:2098;
A:2099;
B:2092;
B:2093;
B:2094;
B:2095;
B:2096;
B:2097;
B:2098;
B:2099;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
GOL A:2087;
A:2088;
B:2087;
B:2088;
B:2089;
B:2090;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SXX A:2086;
B:2086;
Valid;
Valid;
none;
none;
submit data
224.21 C11 H12 O5 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WB4 1.4 Å EC: 3.2.1.8 S954A MUTANT OF THE FERULOYL ESTERASE MODULE FROM CLOSTRIDIUM THERMOCELLUM COMPLEXED WITH SINAPINATE CLOSTRIDIUM THERMOCELLUM ESTERASE FAMILY 1 FERULIC ACID GLYCOSIDASE HYDROLASE REPEAT XYLAN DEGRADATION XYLANASE
Ref.: MOLECULAR DETERMINANTS OF SUBSTRATE SPECIFICITY IN THE FERULOYL ESTERASE MODULE OF XYLANASE 10B FROM CLOSTRIDIUM THERMOCELLUM ACTA CRYSTALLOGR.,SECT.D V. 61 194 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 1GKL - FER C10 H10 O4 COc1cc(ccc....
2 1WB5 - SYR C10 H12 O5 COc1cc(cc(....
3 1WB6 - VXX C9 H10 O4 COc1cc(ccc....
4 1WB4 - SXX C11 H12 O5 COc1cc(cc(....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 1GKL - FER C10 H10 O4 COc1cc(ccc....
2 1WB5 - SYR C10 H12 O5 COc1cc(cc(....
3 1WB6 - VXX C9 H10 O4 COc1cc(ccc....
4 1WB4 - SXX C11 H12 O5 COc1cc(cc(....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1GKL - FER C10 H10 O4 COc1cc(ccc....
2 1WB5 - SYR C10 H12 O5 COc1cc(cc(....
3 1WB6 - VXX C9 H10 O4 COc1cc(ccc....
4 1WB4 - SXX C11 H12 O5 COc1cc(cc(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SXX; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 SXX 1 1
2 FER 0.565217 0.888889
3 SNY 0.534884 0.925926
4 4FE 0.531915 0.888889
5 GJK 0.411765 0.814815
6 SYR 0.409091 0.925926
7 7WR 0.404255 0.857143
8 DHC 0.404255 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: SXX; Similar ligands found: 158
No: Ligand Similarity coefficient
1 9F8 0.9168
2 ZRL 0.9152
3 F5C 0.9106
4 NW1 0.9103
5 5WT 0.9099
6 MBP 0.9095
7 BDI 0.9081
8 6Q3 0.9077
9 6HP 0.9073
10 5P3 0.9070
11 G6P 0.9062
12 2LT 0.9061
13 NPL 0.9056
14 4MX 0.9047
15 CIY 0.9037
16 PLP 0.9034
17 8HH 0.9023
18 N7I 0.9012
19 P9I 0.9005
20 RGG 0.9002
21 BG6 0.8996
22 DXK 0.8982
23 C9M 0.8976
24 5WM 0.8966
25 BGP 0.8957
26 5NN 0.8951
27 Q5M 0.8944
28 9GP 0.8939
29 H35 0.8938
30 C1F 0.8937
31 GT1 0.8930
32 R4E 0.8930
33 UN4 0.8930
34 PXP 0.8923
35 IOP 0.8923
36 CR1 0.8922
37 LJ3 0.8918
38 4F8 0.8907
39 IK1 0.8900
40 4R1 0.8898
41 P4L 0.8897
42 F40 0.8896
43 CMG 0.8888
44 3GX 0.8875
45 ZIP 0.8869
46 ZRK 0.8862
47 CKU 0.8859
48 ZHA 0.8855
49 1QV 0.8854
50 IDD 0.8851
51 UAY 0.8847
52 B21 0.8837
53 O2Y 0.8830
54 OSB 0.8823
55 2GQ 0.8822
56 4GP 0.8821
57 NTF 0.8819
58 1X8 0.8815
59 AVX 0.8814
60 STT 0.8813
61 TU0 0.8811
62 7L4 0.8808
63 ZEA 0.8794
64 25F 0.8793
65 OX2 0.8792
66 6GP 0.8792
67 25O 0.8788
68 UQ1 0.8787
69 K3Q 0.8785
70 YEX 0.8783
71 CFK 0.8779
72 M6D 0.8775
73 FF2 0.8772
74 DL6 0.8770
75 8G6 0.8770
76 NIY 0.8769
77 1V1 0.8768
78 M6P 0.8766
79 MXD 0.8759
80 9BF 0.8758
81 M9N 0.8756
82 5DN 0.8756
83 57D 0.8755
84 RUG 0.8749
85 V1T 0.8749
86 0SY 0.8745
87 PMP 0.8740
88 56N 0.8737
89 MUK 0.8731
90 55D 0.8730
91 5E1 0.8730
92 F6P 0.8729
93 B23 0.8727
94 WLH 0.8727
95 TQ1 0.8722
96 CDJ 0.8721
97 DDC 0.8719
98 YIP 0.8719
99 3D8 0.8708
100 M3W 0.8708
101 8WZ 0.8706
102 HBO 0.8705
103 3JC 0.8701
104 RGK 0.8693
105 W8L 0.8691
106 APQ 0.8689
107 GAT 0.8686
108 7ZL 0.8685
109 H2W 0.8683
110 NKI 0.8673
111 JR2 0.8669
112 GLP 0.8664
113 DFL 0.8662
114 AMR 0.8661
115 LF5 0.8658
116 MUR 0.8654
117 5WN 0.8652
118 5V7 0.8650
119 LJW 0.8643
120 FY8 0.8638
121 NYJ 0.8638
122 20D 0.8638
123 E9L 0.8638
124 NE2 0.8637
125 VT3 0.8637
126 AUY 0.8634
127 BQ5 0.8632
128 6TJ 0.8631
129 YO5 0.8623
130 AGI 0.8622
131 MR4 0.8619
132 A73 0.8618
133 SZ5 0.8617
134 GO8 0.8617
135 9JT 0.8611
136 HA6 0.8608
137 78Y 0.8607
138 BJ4 0.8605
139 28S 0.8602
140 SGW 0.8596
141 3F4 0.8595
142 1V3 0.8594
143 ASE 0.8593
144 ALE 0.8588
145 EVO 0.8585
146 WA2 0.8585
147 C4E 0.8582
148 2D2 0.8582
149 0H5 0.8574
150 3D3 0.8571
151 V2Z 0.8551
152 1V4 0.8547
153 ZYC 0.8544
154 3N0 0.8539
155 O9Z 0.8535
156 LR2 0.8534
157 7I2 0.8522
158 5E5 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WB4; Ligand: SXX; 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: 1wb4.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1WB4; Ligand: SXX; 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: 1wb4.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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