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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 31 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 29 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 17 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
Ligand no: 1; Ligand: SXX; Similar ligands found: 7
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 SYR 0.409091 0.925926
6 DHC 0.404255 0.75
7 7WR 0.404255 0.857143
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: 138
This union binding pocket(no: 1) in the query (biounit: 1wb4.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5HK9 64O 1.0101
2 4B7X NAP 1.3468
3 1L7N AF3 1.4218
4 4JB0 ENO 1.6835
5 5TXR PLP 1.6835
6 5GVL GI8 2.0202
7 5GVL PLG 2.0202
8 5OC1 FAD 2.0202
9 5K0A FAD 2.0202
10 4OQR 2UO 2.0202
11 5TC4 NAD 2.0202
12 1GQ2 NAP 2.34234
13 6CD1 PLG 2.3569
14 6CD1 PLS 2.3569
15 3FRK TQP 2.3569
16 4MIG G3F 2.3569
17 1II7 DA 2.3569
18 4X6X S74 2.6936
19 5AM1 I5T 2.6936
20 2GVC FAD 2.6936
21 2GV8 FAD 2.6936
22 4J75 TYM 2.6936
23 1I7A PHE 2.7027
24 2H92 C5P 2.73973
25 5TBS ADE 2.78746
26 1DFO PLG 2.8777
27 4C3Y FAD 3.0303
28 4C3Y ANB 3.0303
29 1TUF AZ1 3.0303
30 5XWC 2IT 3.0303
31 5XWC 8GL 3.0303
32 5XWC NAP 3.0303
33 3R3V FAH 3.0303
34 3LL5 ADP 3.21285
35 3LL5 IPE 3.21285
36 4AP3 FAD 3.367
37 4AP3 NAP 3.367
38 1B9I PXG 3.367
39 1ODJ GMP 3.40426
40 6AYI C3G 3.51759
41 3NGL NAP 3.62319
42 1BZL FAD 3.7037
43 2FZW NAD 3.7037
44 2DM6 IMN 3.9039
45 2DM6 NAP 3.9039
46 5W71 PLP 4.0404
47 6GAS FAD 4.0404
48 3C6K SPD 4.0404
49 3C6K MTA 4.0404
50 2G50 PYR 4.0404
51 1GT6 OLA 4.08922
52 5D4V SAH 4.10448
53 6D6L FY4 4.11765
54 2D3S TNR 4.13223
55 1U7T TDT 4.21456
56 1E6W NAD 4.23077
57 6CI9 NAP 4.2471
58 3G0I VPR 4.3771
59 3COW 52H 4.3771
60 5GUD NDP 4.3771
61 5GUD CIT 4.3771
62 5GUD 2IT 4.3771
63 6CZY PMP 4.3771
64 3ETG GLU 4.39122
65 3ETG GTP 4.39122
66 3ETG NDP 4.39122
67 1V7Z CRN 4.61538
68 2Q6B HR2 4.7138
69 5UAO FAD 4.7138
70 5XDT ZI7 4.7138
71 5W70 9YM 4.7191
72 2E5A LAQ 4.89914
73 3FZG SAM 5
74 4YNU LGC 5.05051
75 1Q19 APC 5.05051
76 2WUF KEM 5.15464
77 1YB5 NAP 5.38721
78 4GKV NAD 5.38721
79 1XRO LEU 5.46075
80 5M67 NAD 5.72391
81 4HA6 FAD 5.72391
82 1OBB NAD 5.72391
83 1JZS MRC 5.72391
84 2DHC DCE 5.72391
85 4M0R 644 5.80475
86 2RHW C0E 6.00707
87 4ZM4 PLP 6.06061
88 6FSG FMN 6.12245
89 3FC4 EDO 6.39731
90 1GZ4 ATP 6.39731
91 4G9E C4L 6.45161
92 4WZ8 3W7 6.73401
93 4D04 FAD 6.73401
94 4D04 NAP 6.73401
95 1NAA 6FA 6.73401
96 1NAA ABL 6.73401
97 2ZJ1 ARJ 6.73401
98 2ZJ1 NAD 6.73401
99 4J56 FAD 7.01754
100 4R5M NAP 7.07071
101 5XH2 NPO 7.25191
102 2H7C COA 7.40741
103 3ML1 MGD 7.40741
104 3UCL CYH 7.40741
105 3UCL FAD 7.40741
106 1DJN ADP 7.40741
107 2PT9 S4M 7.74411
108 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 7.74411
109 4YRY FAD 7.97101
110 4YRY NAD 7.97101
111 3I7V ATP 8.20895
112 6F3M NAD 8.41751
113 3ZO7 K6H 8.51064
114 4UHF BUA 8.51064
115 5GSN MMZ 8.75421
116 5GSN FAD 8.75421
117 5GSN NAP 8.75421
118 1C1X NAD 8.75421
119 5K9B FMN 8.88889
120 5SYN 71T 9.09091
121 1PS9 FAD 9.42761
122 2FLI DX5 9.54545
123 3O9L LPN 9.63855
124 1QFT HSM 10.2857
125 3RNM FAD 10.3448
126 4WXG 2BO 10.4377
127 2DFV NAD 10.4377
128 4LXH C1E 11.1913
129 2VG1 FPP 11.8421
130 1Q0R AKT 12.4579
131 3A28 NAD 12.7907
132 5HCV 60R 13.6187
133 4TVD BGC 14.4781
134 1IUP ALQ 15.2482
135 1BAI 0Q4 16.9355
136 5ZAI COA 16.9884
137 1OBV FMN 17.7515
138 5CXX FER 28.7273
Pocket No.: 2; Query (leader) PDB : 1WB4; Ligand: SXX; Similar sites found with APoc: 35
This union binding pocket(no: 2) in the query (biounit: 1wb4.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1LLU NAD 1.0101
2 2Q7V FAD 2.0202
3 4XFR CIT 2.0202
4 4W6Z 8ID 2.3569
5 1JQ3 AAT 2.36486
6 2J9C ATP 2.52101
7 4E3Q PMP 2.6936
8 4OHU NAD 2.76817
9 4OHU 2TK 2.76817
10 2F5Z FAD 3.0303
11 5AOV NAP 3.0303
12 3NJV RAM GTR RAM GTR RAM GTR 3.367
13 4JK3 NAD 3.4749
14 1SR7 MOF 3.861
15 1VJO PLP 4.3771
16 4EWN 0VR 4.74308
17 4XDZ NDP 5.05051
18 3GDN FAD 5.05051
19 3EUT DCR 5.05051
20 3CGB FAD 5.38721
21 1FC4 AKB PLP 5.38721
22 4WEI GLC GAL 5.41516
23 1FL2 FAD 5.80645
24 2ABS ACP 6.00522
25 1KQF MGD 6.06061
26 3RUV ANP 6.07735
27 5Y4R C2E 6.2069
28 6IKG MET ALA ALA 7.07071
29 1O94 ADP 7.40741
30 2PT9 2MH 7.74411
31 2I7C AAT 8.12721
32 3RYC GDP 12.5874
33 5U23 TQP 13.1313
34 1XTT U5P 13.8889
35 2GAG NAD 23.2323
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