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: 79
This union binding pocket(no: 1) in the query (biounit: 1wb4.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HK9 64O 0.02014 0.41285 1.0101
2 4JB0 ENO 0.01401 0.41142 1.6835
3 5GVL PLG 0.004471 0.46653 2.0202
4 5GVL GI8 0.004471 0.46653 2.0202
5 4OQR 2UO 0.01104 0.41539 2.0202
6 3FRK TQP 0.01669 0.42561 2.3569
7 4MIG G3F 0.04415 0.4147 2.3569
8 1II7 DA 0.006635 0.4004 2.3569
9 4X6X S74 0.004737 0.44318 2.6936
10 3I28 34N 0.01523 0.44291 2.6936
11 2GVC FAD 0.02191 0.42155 2.6936
12 2GV8 FAD 0.02358 0.4207 2.6936
13 4J75 TYM 0.02342 0.41457 2.6936
14 1I7A PHE 0.0002617 0.46306 2.7027
15 2H92 C5P 0.01939 0.40248 2.73973
16 1DFO PLG 0.0007561 0.48396 2.8777
17 1TUF AZ1 0.02623 0.40925 3.0303
18 3R3V FAH 0.008395 0.40647 3.0303
19 4AP3 FAD 0.02135 0.44189 3.367
20 4AP3 NAP 0.02135 0.44189 3.367
21 4JK3 NAD 0.03759 0.40213 3.4749
22 3NGL NAP 0.01782 0.41492 3.62319
23 5W71 PLP 0.004268 0.44053 4.0404
24 1GT6 OLA 0.008756 0.41875 4.08922
25 5D4V SAH 0.01747 0.41446 4.10448
26 1U7T TDT 0.04683 0.41311 4.21456
27 3G0I VPR 0.002562 0.41339 4.3771
28 5GUD CIT 0.03558 0.41279 4.3771
29 5GUD 2IT 0.03672 0.41092 4.3771
30 5GUD NDP 0.04145 0.40968 4.3771
31 3ETG GLU 0.02481 0.43424 4.39122
32 3ETG NDP 0.02524 0.43372 4.39122
33 3ETG GTP 0.02026 0.43335 4.39122
34 2Q6B HR2 0.04052 0.42556 4.7138
35 5UAO FAD 0.0267 0.42241 4.7138
36 5XDT ZI7 0.02055 0.41965 4.7138
37 5W70 9YM 0.00675 0.43303 4.7191
38 2E5A LAQ 0.02092 0.4151 4.89914
39 4YNU LGC 0.03823 0.42144 5.05051
40 4GKV NAD 0.03966 0.40796 5.38721
41 1XRO LEU 0.03034 0.416 5.46075
42 5M67 NAD 0.02623 0.42899 5.72391
43 4HA6 FAD 0.04338 0.41385 5.72391
44 2DHC DCE 0.007458 0.41253 5.72391
45 1JZS MRC 0.02308 0.40166 5.72391
46 4M0R 644 0.03064 0.42168 5.80475
47 2RHW C0E 0.01812 0.42265 6.00707
48 4ZM4 PLP 0.02097 0.40129 6.06061
49 4G9E C4L 0.01636 0.41371 6.45161
50 4D04 NAP 0.02024 0.44606 6.73401
51 4D04 FAD 0.02024 0.44606 6.73401
52 2H7C COA 0.02365 0.44561 7.40741
53 3ML1 MGD 0.04508 0.42876 7.40741
54 3UCL FAD 0.04679 0.42286 7.40741
55 3UCL CYH 0.04679 0.42286 7.40741
56 1DJN ADP 0.0247 0.40468 7.40741
57 2PT9 S4M 0.01281 0.42729 7.74411
58 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.04146 0.40625 7.74411
59 4YRY NAD 0.03435 0.42582 7.97101
60 4YRY FAD 0.02556 0.42582 7.97101
61 3I7V ATP 0.005054 0.41192 8.20895
62 3ZO7 K6H 0.009109 0.41332 8.51064
63 4UHF BUA 0.0261 0.40082 8.51064
64 5K9B FMN 0.02266 0.40548 8.88889
65 5SYN 71T 0.01718 0.40911 9.09091
66 1PS9 FAD 0.01562 0.43755 9.42761
67 2FLI DX5 0.02664 0.4009 9.54545
68 3RNM FAD 0.03107 0.41996 10.3448
69 4WXG 2BO 0.001698 0.4694 10.4377
70 2DFV NAD 0.02935 0.41052 10.4377
71 1LLF F23 0.03472 0.41165 11.1111
72 4LXH C1E 0.01423 0.41637 11.1913
73 2VG1 FPP 0.02956 0.40212 11.8421
74 1Q0R AKT 0.0001049 0.52886 12.4579
75 5HCV 60R 0.02369 0.41016 13.6187
76 1IUP ALQ 0.03596 0.40683 15.2482
77 1BAI 0Q4 0.02989 0.40865 16.9355
78 1OBV FMN 0.02171 0.40635 17.7515
79 5CXX FER 0.005012 0.42701 28.7273
Pocket No.: 2; Query (leader) PDB : 1WB4; Ligand: SXX; Similar sites found: 23
This union binding pocket(no: 2) in the query (biounit: 1wb4.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LLU NAD 0.02423 0.41971 1.0101
2 2Q7V FAD 0.02119 0.42956 2.0202
3 4W6Z 8ID 0.04077 0.40707 2.3569
4 2J9C ATP 0.03786 0.40063 2.52101
5 4E3Q PMP 0.01771 0.4004 2.6936
6 2F5Z FAD 0.02683 0.42436 3.0303
7 3NJV RAM GTR RAM GTR RAM GTR 0.0315 0.40124 3.367
8 1SR7 MOF 0.0471 0.40074 3.861
9 2D3S TNR 0.01739 0.40146 4.13223
10 3TAY MN0 0.03355 0.40443 4.29448
11 4EWN 0VR 0.02163 0.4022 4.74308
12 4XDZ NDP 0.01583 0.41921 5.05051
13 3GDN FAD 0.04384 0.41346 5.05051
14 3EUT DCR 0.03719 0.40267 5.05051
15 1YB5 NAP 0.01604 0.42678 5.38721
16 1FC4 AKB PLP 0.02651 0.40334 5.38721
17 1FL2 FAD 0.03438 0.4136 5.80645
18 2ABS ACP 0.04715 0.40544 6.00522
19 1O94 ADP 0.0293 0.40141 7.40741
20 2PT9 2MH 0.02119 0.42287 7.74411
21 3RYC GDP 0.03331 0.40162 12.5874
22 5U23 TQP 0.006406 0.45063 13.1313
23 2GAG NAD 0.03707 0.41057 23.2323
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