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Receptor
PDB id Resolution Class Description Source Keywords
1JT2 1.8 Å EC: 3.2.1.8 STRUCTURAL BASIS FOR THE SUBSTRATE SPECIFICITY OF THE FERUL THE CELLULOSOMAL XYLANASE Z FROM C. THERMOCELLUM CLOSTRIDIUM THERMOCELLUM FERULOYL ESTERASE FERULIC ACID ESTERASE FAE_XYNZ XYNZ FEESTERASE SUBSTRATE COMPLEX HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE SUBSTRATE SPECIFICITY OF T FERULOYL ESTERASE DOMAIN OF THE CELLULOSOMAL XYLANA CLOSTRIDIUM THERMOCELLUM. BIOCHEMISTRY V. 40 12524 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FER A:388;
Valid;
none;
submit data
194.184 C10 H10 O4 COc1c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JT2 1.8 Å EC: 3.2.1.8 STRUCTURAL BASIS FOR THE SUBSTRATE SPECIFICITY OF THE FERUL THE CELLULOSOMAL XYLANASE Z FROM C. THERMOCELLUM CLOSTRIDIUM THERMOCELLUM FERULOYL ESTERASE FERULIC ACID ESTERASE FAE_XYNZ XYNZ FEESTERASE SUBSTRATE COMPLEX HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE SUBSTRATE SPECIFICITY OF T FERULOYL ESTERASE DOMAIN OF THE CELLULOSOMAL XYLANA CLOSTRIDIUM THERMOCELLUM. BIOCHEMISTRY V. 40 12524 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1JT2 - FER C10 H10 O4 COc1cc(ccc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1JT2 - FER C10 H10 O4 COc1cc(ccc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1JT2 - FER C10 H10 O4 COc1cc(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FER; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 FER 1 1
2 ZYC 0.647059 0.766667
3 CIY 0.644444 0.875
4 CUR 0.641509 0.766667
5 EUG 0.627907 0.76
6 H7Y 0.627907 0.76
7 4FE 0.617021 1
8 SXX 0.565217 0.888889
9 N7I 0.5625 0.724138
10 DHC 0.555556 0.84
11 C9M 0.54 0.645161
12 V55 0.533333 0.833333
13 PWF 0.515625 0.71875
14 4M4 0.5 0.76
15 3TN 0.476923 0.657143
16 HC4 0.404255 0.708333
17 2E3 0.402985 0.6
18 J57 0.4 0.689655
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JT2; Ligand: FER; Similar sites found with APoc: 139
This union binding pocket(no: 1) in the query (biounit: 1jt2.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1XRO LEU 1.49254
2 3EVG SAH 1.49254
3 1VAY AZA 1.49254
4 1A8R GTP 1.80995
5 1WUR 8DG 1.81818
6 1OMO NAD 1.86567
7 1KYQ NAD 1.86567
8 1YBH FAD 1.86567
9 4REP FAD 1.86567
10 2WKW W22 2.23881
11 2CNE DFJ 2.23881
12 1TD2 PXL 2.23881
13 1IYE PGU 2.23881
14 5M3Z NLE 2.23881
15 5M3Z PY6 2.23881
16 1CZA G6P 2.23881
17 2WR9 MAN MAN 2.34375
18 2OCI TYC 2.3622
19 5EES NAP 2.42915
20 2ZL4 ALA ALA ALA ALA 2.55102
21 4QYS PLP SEP 2.61194
22 2WOX NDP 2.61194
23 4KRG SAH 2.61194
24 1QO8 FAD 2.61194
25 2C6Q NDP 2.61194
26 1OZH HE3 2.61194
27 3OI7 OI7 2.61194
28 1GPM CIT 2.61194
29 3TLC 7MD 2.98507
30 4ZOW CLM 2.98507
31 2WPF FAD 2.98507
32 2WPF WPF 2.98507
33 5KVS NAP 2.98507
34 3QM1 ZYC 3.01887
35 3RKR NAP 3.05344
36 2IXB A2G 3.35821
37 2IXB NAD 3.35821
38 3Q9N COA 3.5461
39 2WTN FER 3.58566
40 1GQ2 NAP 3.73134
41 4KXQ APR 3.73134
42 1BW9 NAD 3.73134
43 2C1X UDP 3.73134
44 1NFS DED 3.82514
45 5OWC AYZ 4.09836
46 1GT6 OLA 4.10448
47 4ZUL UN1 4.10448
48 1OHE ACE ALA SEP PRO 4.10448
49 4RP9 ASC 4.10448
50 4CDN FAD 4.10448
51 3WRB GDE 4.10448
52 2WUF KEM 4.47761
53 2Q6B HR2 4.47761
54 3JZ4 NAP 4.47761
55 1UWC FER 4.5977
56 1O0S NAI 4.85075
57 1FEC FAD 4.85075
58 1IR3 ANP 4.85075
59 2D5A COA 4.86111
60 1KZN CBN 4.87805
61 4UHF BUA 5.22388
62 3HDY FDA 5.22388
63 3HDY FAD 5.22388
64 3HDY GDU 5.22388
65 6B5G NAD 5.22388
66 6B5G CQY 5.22388
67 5Y0T TAT 5.22388
68 4XV1 904 5.22388
69 2W41 ADP 5.22388
70 4JK3 NAD 5.40541
71 3OID NDP 5.42636
72 5YAS FAC 5.44747
73 5TBS ADE 5.59701
74 3L4S NAD 5.59701
75 3L4S 3PG 5.59701
76 1X1Z BMP 5.95238
77 4MO2 FDA 5.97015
78 4MO2 FAD 5.97015
79 1WM1 PTB 5.97015
80 5YJF 8WO 5.97015
81 5YJF SAH 5.97015
82 5GUD 2IT 5.97015
83 5GUD NDP 5.97015
84 1Q0R AKT 6.34328
85 1A8U BEZ 6.34328
86 5IKI A9H 6.34328
87 1TZJ A3B 6.34328
88 3HSS MLA 6.71642
89 6IKG MET ALA ALA 6.71642
90 4E5N NAD 6.71642
91 1A8S PPI 7.08955
92 5ZUN 9JX 7.08955
93 3RIY NAD 7.08955
94 4G9E C4L 7.46269
95 4Z87 5GP 7.46269
96 4C3Y ANB 7.46269
97 1T90 NAD 7.46269
98 2JDU MFU 7.82609
99 2PX6 DH9 7.83582
100 1PJS NAD 7.83582
101 1BZL GCG 7.83582
102 3HBF UDP 7.83582
103 2HK9 NAP 8.20895
104 1GZ6 NAI 8.20895
105 1DUB CAA 8.42912
106 5JIB OIA 8.58209
107 5XH2 NPO 8.77863
108 1UQX MMA 8.84956
109 4JUI EGR 8.95522
110 4M52 M52 9.32836
111 3LOO B4P 9.32836
112 5ZRR 9J3 9.43396
113 5HC0 NPO 9.70149
114 2B5W NAP 9.70149
115 5T2Y 753 10.101
116 3GPO APR 10.119
117 4FN4 NAD 10.2362
118 1LBT T80 10.4478
119 2FAV APR 10.5556
120 4MYD 164 10.7143
121 1YNH SUO 10.8209
122 4ZXF 4S7 11.194
123 4PXL NAD 11.194
124 4LXH C1E 11.5672
125 1Y7I SAL 11.9403
126 1NVM NAD 12.3134
127 3ETG GLU 12.3134
128 3ETG NDP 12.3134
129 3HGM ATP 12.9252
130 1IUP ALQ 13.0597
131 4CQM NAP 13.41
132 3RGA ILD 13.4328
133 4OB6 S2T 14.6628
134 2HU5 GLY PHE 16.791
135 2RHW C0E 17.5373
136 4K49 HFQ 19.1176
137 1W85 TDP 20.4082
138 3EWR APR 22.619
139 5CXX FER 48.5075
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