Receptor
PDB id Resolution Class Description Source Keywords
1B30 2.25 Å EC: 3.2.1.8 XYLANASE FROM PENICILLIUM SIMPLICISSIMUM, COMPLEX WITH 1,2-( BETA-L-THREO-HEX-4-ENOPYRANOSYLURONIC ACID)-BETA-1,4-XYLOTR PENICILLIUM SIMPLICISSIMUM FAMILY 10 XYLANASE PENICILLIUM SIMPLICISSIMUM GLYCOSYL HYDSUBSTRATE BINDING
Ref.: XYLAN BINDING SUBSITE MAPPING IN THE XYLANASE FROM PENICILLIUM SIMPLICISSIMUM USING XYLOOLIGOSACCHARID CRYO-PROTECTANT. BIOCHEMISTRY V. 38 2403 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XYP XYP XYP B:1;
 Valid;
 none;
 submit data
412.344 n/a O=C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1B3X 2.2 Å EC: 3.2.1.8 XYLANASE FROM PENICILLIUM SIMPLICISSIMUM, COMPLEX WITH XYLOT PENICILLIUM SIMPLICISSIMUM FAMILY 10 XYLANASE PENICILLIUM SIMPLICISSIMUM GLYCOSYL HYDSUBSTRATE BINDING
Ref.: XYLAN BINDING SUBSITE MAPPING IN THE XYLANASE FROM PENICILLIUM SIMPLICISSIMUM USING XYLOOLIGOSACCHARID CRYO-PROTECTANT. BIOCHEMISTRY V. 38 2403 1999
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 1B30 - XYP XYP XYP n/a n/a
2 1B3V - XYS C5 H10 O5 C1[C@H]([C....
3 1B3Y - XYS C5 H10 O5 C1[C@H]([C....
4 1B3X - XYP XYP XYP n/a n/a
5 1B3Z - XYP XYP XYP n/a n/a
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 1B30 - XYP XYP XYP n/a n/a
2 1B3V - XYS C5 H10 O5 C1[C@H]([C....
3 1B3Y - XYS C5 H10 O5 C1[C@H]([C....
4 1B3X - XYP XYP XYP n/a n/a
5 1B3Z - XYP XYP XYP n/a n/a
6 2BNJ - XYP XYP AHR FER n/a n/a
7 7K4X Kd = 13.04 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
8 5RGA - 6NT C6 H4 N4 O2 c1cc2c(cc1....
9 7K4Z - 6NT C6 H4 N4 O2 c1cc2c(cc1....
10 1GOR - XYS XYP n/a n/a
11 7K4Q Kd = 372.5 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
12 5RGD - 6NT C6 H4 N4 O2 c1cc2c(cc1....
13 7K4U - 6NT C6 H4 N4 O2 c1cc2c(cc1....
14 5RGC - 6NT C6 H4 N4 O2 c1cc2c(cc1....
15 4BS0 Ki = 2 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
16 3NYD - 3NY C6 H4 N4 O2 c1cc2c(cc1....
17 5RGB - 6NT C6 H4 N4 O2 c1cc2c(cc1....
18 5RGE - 6NT C6 H4 N4 O2 c1cc2c(cc1....
19 1GOQ - XYP XYP n/a n/a
20 5RGF - 6NT C6 H4 N4 O2 c1cc2c(cc1....
50% Homology Family (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1V0M - XDN XYP n/a n/a
2 1V0N - XIF XYP n/a n/a
3 1V0K Ki = 40 uM XYP XDN n/a n/a
4 1V0L Ki = 480 nM XIF XYP n/a n/a
5 1OD8 - XDL XYP n/a n/a
6 3W25 - XYP XYP n/a n/a
7 3W27 - XYS XYP n/a n/a
8 3W26 - XYP XYP XYP n/a n/a
9 3W29 - XYS XYP XYP XYP n/a n/a
10 3W28 - XYS XYP XYP n/a n/a
11 1B30 - XYP XYP XYP n/a n/a
12 1B3V - XYS C5 H10 O5 C1[C@H]([C....
13 1B3Y - XYS C5 H10 O5 C1[C@H]([C....
14 1B3X - XYP XYP XYP n/a n/a
15 1B3Z - XYP XYP XYP n/a n/a
16 1ISY - BGC C6 H12 O6 C([C@@H]1[....
17 1V6W - XYP XYP n/a n/a
18 1ISX - XYP XYP n/a n/a
19 1ISZ - GAL C6 H12 O6 C([C@@H]1[....
20 1V6U - XYP XYP n/a n/a
21 1V6X - XYP XYP n/a n/a
22 1V6V - XYP XYP n/a n/a
23 2D24 - XYS XYS n/a n/a
24 2D23 - XYS AZI XYS n/a n/a
25 1IT0 - BGC GAL n/a n/a
26 1ISW - XYP XYP n/a n/a
27 2D20 - NPO C6 H5 N O3 c1cc(ccc1[....
28 1ISV - XYP C5 H10 O5 C1[C@H]([C....
29 3EMZ - HXH C19 H21 N O4 c1ccc(cc1)....
30 3WUE - XYP C5 H10 O5 C1[C@H]([C....
31 3WUG - XYP C5 H10 O5 C1[C@H]([C....
32 1FH7 Ki = 5.8 uM XYP XDN n/a n/a
33 1FHD Ki = 0.15 uM XYP XIM n/a n/a
34 1FH8 Ki = 0.13 uM XYP XIF n/a n/a
35 1J01 Ki = 0.34 uM XIL C10 H17 N O7 C1CNC(=O)[....
36 1FH9 Ki = 0.37 uM LOX XYP n/a n/a
37 5D4Y - XYP XYP n/a n/a
38 2FGL - XYS XYS n/a n/a
39 3NJ3 - XYP XYP n/a n/a
40 1VBR - XYP XYS n/a n/a
41 2BNJ - XYP XYP AHR FER n/a n/a
42 7K4X Kd = 13.04 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
43 5RGA - 6NT C6 H4 N4 O2 c1cc2c(cc1....
44 7K4Z - 6NT C6 H4 N4 O2 c1cc2c(cc1....
45 1GOR - XYS XYP n/a n/a
46 7K4Q Kd = 372.5 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
47 5RGD - 6NT C6 H4 N4 O2 c1cc2c(cc1....
48 7K4U - 6NT C6 H4 N4 O2 c1cc2c(cc1....
49 5RGC - 6NT C6 H4 N4 O2 c1cc2c(cc1....
50 4BS0 Ki = 2 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
51 3NYD - 3NY C6 H4 N4 O2 c1cc2c(cc1....
52 5RGB - 6NT C6 H4 N4 O2 c1cc2c(cc1....
53 5RGE - 6NT C6 H4 N4 O2 c1cc2c(cc1....
54 1GOQ - XYP XYP n/a n/a
55 5RGF - 6NT C6 H4 N4 O2 c1cc2c(cc1....
56 1UQY - XYP XYP XYP XYP n/a n/a
57 1UR1 - XYS XYP AHR n/a n/a
58 1UQZ - XYP XYP XYP GCV n/a n/a
59 3RDK - XYS XYP XYP GCV n/a n/a
60 5OFK - XYP XYP XYP XYP XYP XYP XYP n/a n/a
61 5OFL Ka = 17500 M^-1 BGC BGC BGC BGC BGC BGC n/a n/a
62 1R87 - XYP XYP n/a n/a
63 1HIZ - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: XYP XYP XYP; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYP XYP 1 1
2 XYP XYP XYP XYP XYP XYP XYP 0.559322 0.969697
3 XYP XYP XYP XYP XYP XYP 0.559322 0.969697
4 XYP XYP XYP XYP XYP 0.559322 0.969697
5 XYP XYP XYP XYP 0.540984 0.914286
6 XYP TRS XYP 0.470588 0.695652
7 XYS AZI XYS 0.461538 0.64
8 XYS XYS XYS 0.446154 0.941176
9 XYS NPO XYS 0.445946 0.603774
10 XYS AHR XYP XYP XYP 0.441558 0.864865
11 XYS GLC GLC 0.426667 0.914286
12 XIL 0.426471 0.702128
13 XDL XYP 0.426471 0.702128
14 XYP XYP 0.42623 0.885714
15 XYP XYP XYP AHR XYP 0.414634 0.864865
Similar Ligands (3D)
Ligand no: 1; Ligand: XYP XYP XYP; Similar ligands found: 17
No: Ligand Similarity coefficient
1 XYS XYP XYP 0.9664
2 XYP XYP AHR 0.9188
3 XYS XYP AHR 0.9027
4 Z4U TWY TWY 0.9006
5 C19 0.8959
6 B8O 0.8883
7 BGC BGC BGC 0.8869
8 GLC BGC BGC 0.8853
9 GCS GCS GCS 0.8773
10 WTI 0.8728
11 DLK 0.8699
12 38O 0.8678
13 2YO 0.8673
14 SQO 0.8667
15 CR9 0.8658
16 2YM 0.8629
17 MKP 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1B3X; Ligand: XYP XYP XYP; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1b3x.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4PMZ XYP XYP 37.7483
APoc FAQ
Feedback