Receptor
PDB id Resolution Class Description Source Keywords
1FH9 1.72 Å EC: 3.2.1.91 CRYSTAL STRUCTURE OF THE XYLANASE CEX WITH XYLOBIOSE-DERIVED OXIME INHIBITOR CELLULOMONAS FIMI XYLANASE GLYCOSYL HYDROLASE FAMILY 10 CATALYTIC MECHANISMINHIBITOR HYDROLASE
Ref.: DETAILED STRUCTURAL ANALYSIS OF GLYCOSIDASE/INHIBIT INTERACTIONS: COMPLEXES OF CEX FROM CELLULOMONAS FI XYLOBIOSE-DERIVED AZA-SUGARS. BIOCHEMISTRY V. 39 11553 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LOX XYP B:1;
 Valid;
 none;
 Ki = 0.37 uM
294.26 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FH8 1.95 Å EC: 3.2.1.91 CRYSTAL STRUCTURE OF THE XYLANASE CEX WITH XYLOBIOSE-DERIVED ISOFAGOMINE INHIBITOR CELLULOMONAS FIMI XYLANASE GLYCOSYL HYDROLASE FAMILY 10 CATALYTIC MECHANISMINHIBITORS HYDROLASE
Ref.: DETAILED STRUCTURAL ANALYSIS OF GLYCOSIDASE/INHIBIT INTERACTIONS: COMPLEXES OF CEX FROM CELLULOMONAS FI XYLOBIOSE-DERIVED AZA-SUGARS. BIOCHEMISTRY V. 39 11553 2000
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1FH7 Ki = 5.8 uM XYP XDN n/a n/a
2 1FHD Ki = 0.15 uM XYP XIM n/a n/a
3 1FH8 Ki = 0.13 uM XYP XIF n/a n/a
4 1J01 Ki = 0.34 uM XIL C10 H17 N O7 C1CNC(=O)[....
5 1FH9 Ki = 0.37 uM LOX XYP n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1FH7 Ki = 5.8 uM XYP XDN n/a n/a
2 1FHD Ki = 0.15 uM XYP XIM n/a n/a
3 1FH8 Ki = 0.13 uM XYP XIF n/a n/a
4 1J01 Ki = 0.34 uM XIL C10 H17 N O7 C1CNC(=O)[....
5 1FH9 Ki = 0.37 uM LOX XYP n/a n/a
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: LOX XYP; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 LOX XYP 1 1
2 XDL XYP 0.492063 0.694915
3 XIL 0.492063 0.694915
4 XYP XIF 0.45 0.65
5 XYP XDN 0.42623 0.684211
Similar Ligands (3D)
Ligand no: 1; Ligand: LOX XYP; Similar ligands found: 159
No: Ligand Similarity coefficient
1 XYP XIM 0.9754
2 XYP XYP 0.9719
3 XYS AZI XYS 0.9632
4 XYS XYS 0.9561
5 XYP XYS 0.9305
6 XDN XYP 0.9290
7 TCL 0.9243
8 XYS XYP 0.9237
9 XIF XYP 0.9163
10 FT1 0.9148
11 LU2 0.9105
12 ADN 0.9102
13 KUP 0.9073
14 B4L 0.9065
15 DCN 0.9060
16 FT3 0.9050
17 NOC 0.9049
18 FB4 0.9041
19 CHJ 0.9034
20 ARJ 0.8996
21 5CK 0.8992
22 P2L 0.8983
23 CMP 0.8978
24 WCU 0.8961
25 BMC 0.8950
26 NXB 0.8946
27 5R9 0.8945
28 JPB 0.8941
29 MTA 0.8937
30 U14 0.8923
31 FT2 0.8914
32 TYP 0.8914
33 8OB 0.8904
34 LI4 0.8903
35 3Q0 0.8902
36 5FD 0.8902
37 CC7 0.8899
38 AFX 0.8898
39 6SW 0.8893
40 YUG 0.8882
41 7ZO 0.8862
42 8WB 0.8856
43 5CD 0.8845
44 WDW 0.8838
45 T5J 0.8833
46 7CH 0.8831
47 EMU 0.8831
48 MMA XYP 0.8824
49 2GE 0.8820
50 3L1 0.8818
51 AX8 0.8814
52 C4F 0.8812
53 5AD 0.8799
54 TGW 0.8797
55 97K 0.8791
56 9W7 0.8790
57 8M5 0.8787
58 AGI 0.8787
59 Y3J 0.8782
60 4KN 0.8781
61 BGC BGC 0.8775
62 DZ2 0.8774
63 A45 0.8772
64 6SX 0.8771
65 AD3 0.8768
66 AJ6 0.8767
67 LVY 0.8767
68 JA3 0.8767
69 6SY 0.8763
70 TCC 0.8763
71 QRP 0.8759
72 IDC 0.8758
73 J47 0.8754
74 SP1 0.8751
75 2J5 0.8751
76 6JP 0.8750
77 6QT 0.8749
78 27M 0.8749
79 122 0.8746
80 QEI 0.8745
81 6DQ 0.8744
82 PNJ 0.8734
83 PNW 0.8734
84 PNG 0.8730
85 LVB 0.8730
86 8OE 0.8729
87 51Y 0.8729
88 KXN 0.8729
89 6H2 0.8726
90 6BK 0.8724
91 5N5 0.8721
92 147 0.8720
93 NOS 0.8716
94 DS8 0.8711
95 MQ1 0.8709
96 VIB 0.8709
97 D59 0.8707
98 EP4 0.8706
99 EZB 0.8705
100 9ME 0.8696
101 AJ4 0.8695
102 GAT 0.8695
103 A 0.8692
104 VJJ 0.8691
105 6FX 0.8690
106 BMZ 0.8688
107 4CN 0.8687
108 5F1 0.8683
109 KHP 0.8681
110 CWE 0.8681
111 4L2 0.8680
112 7W7 0.8679
113 15Q 0.8674
114 833 0.8670
115 AX5 0.8664
116 ISX 0.8652
117 NOJ BGC 0.8651
118 38E 0.8648
119 MTP 0.8639
120 BGK 0.8639
121 JAD 0.8639
122 EAT 0.8639
123 4K2 0.8638
124 ESE 0.8635
125 IXG 0.8630
126 4YE 0.8629
127 4GU 0.8627
128 IMH 0.8627
129 3D1 0.8624
130 NKI 0.8624
131 TOP 0.8623
132 GLC IFM 0.8622
133 CJZ 0.8620
134 PCG 0.8620
135 UMF 0.8617
136 MQR 0.8614
137 DSQ 0.8611
138 TCT 0.8611
139 43F 0.8609
140 KTM 0.8608
141 DX6 0.8604
142 XYP AHR 0.8603
143 ZW2 0.8603
144 UA2 0.8602
145 0X2 0.8596
146 H0V 0.8594
147 7QY 0.8578
148 C4E 0.8576
149 GLC DMJ 0.8573
150 TBN 0.8570
151 QC1 0.8570
152 RPP 0.8567
153 2FA 0.8565
154 CHV 0.8561
155 6WR 0.8561
156 35G 0.8558
157 GLC GAL 0.8551
158 3WO 0.8521
159 3WN 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FH8; Ligand: XYP XIF; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 1fh8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4PMZ XYP XYP 35.3135
2 2WZE XYP XYP XYP 48.7179
3 2W5F XYP XYP XYP 49.359
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