Receptor
PDB id Resolution Class Description Source Keywords
1FHD 1.9 Å EC: 3.2.1.91 CRYSTAL STRUCTURE OF THE XYLANASE CEX WITH XYLOBIOSE-DERIVED 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
XYP XIM A:601;
 Valid;
 none;
 Ki = 0.15 uM
302.283 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: XYP XIM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XIM 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: XYP XIM; Similar ligands found: 194
No: Ligand Similarity coefficient
1 LOX XYP 0.9754
2 XYP XYP 0.9521
3 XYS XYS 0.9406
4 I0D 0.9404
5 XYS AZI XYS 0.9404
6 B4L 0.9324
7 LI7 0.9194
8 AX8 0.9134
9 AGI 0.9134
10 U14 0.9132
11 EMU 0.9123
12 4L2 0.9115
13 3WK 0.9110
14 T5J 0.9097
15 OUA 0.9090
16 XYS XYP 0.9087
17 NAR 0.9082
18 EZB 0.9081
19 LU2 0.9077
20 XDL XYP 0.9072
21 AJ4 0.9065
22 QRP 0.9053
23 BGC BGC 0.9027
24 KUP 0.9026
25 XYP XDN 0.9013
26 9ME 0.9005
27 NXB 0.9003
28 7VF 0.9002
29 XDN XYP 0.9001
30 IMV 0.8999
31 5YA 0.8987
32 ARJ 0.8987
33 MYC 0.8982
34 5R9 0.8981
35 NOC 0.8977
36 ADN 0.8972
37 ISX 0.8971
38 XIL 0.8966
39 FL8 0.8966
40 FL9 0.8963
41 NPZ 0.8963
42 M77 0.8963
43 8M5 0.8962
44 57D 0.8961
45 AJ6 0.8960
46 NAB 0.8958
47 FT1 0.8949
48 15Q 0.8948
49 DMB 0.8940
50 WCU 0.8936
51 6XC 0.8930
52 AD3 0.8925
53 WLH 0.8918
54 DFL 0.8915
55 3WN 0.8913
56 3WO 0.8913
57 CHV 0.8909
58 EUN 0.8902
59 97K 0.8901
60 6JP 0.8897
61 C4F 0.8896
62 0FS 0.8894
63 KMP 0.8881
64 XYP XYS 0.8880
65 4K2 0.8879
66 5PK 0.8875
67 8WB 0.8872
68 D59 0.8869
69 CMP 0.8868
70 KXN 0.8867
71 4RG 0.8866
72 1V8 0.8865
73 2FA 0.8865
74 TGW 0.8859
75 MMA XYP 0.8858
76 DQH 0.8857
77 VJJ 0.8851
78 1Q4 0.8847
79 6BK 0.8845
80 21E 0.8840
81 3Q0 0.8833
82 Y3J 0.8833
83 CIW 0.8831
84 XYP XIF 0.8830
85 TCL 0.8821
86 QEI 0.8818
87 T21 0.8816
88 SAK 0.8816
89 IDC 0.8813
90 DH2 0.8811
91 XIF XYP 0.8808
92 9MK 0.8802
93 NOS 0.8795
94 WDW 0.8795
95 H7S 0.8794
96 DTK 0.8788
97 UAY 0.8785
98 MTA 0.8780
99 4ZF 0.8778
100 4YE 0.8777
101 5P7 0.8776
102 PNJ 0.8771
103 M3W 0.8769
104 BNY 0.8766
105 AFX 0.8764
106 TOP 0.8762
107 27M 0.8761
108 DSQ 0.8760
109 GAL PHB 0.8759
110 2GE 0.8759
111 XYP AHR 0.8756
112 CJZ 0.8755
113 RK4 0.8751
114 TH1 0.8747
115 CDQ 0.8746
116 X2L 0.8745
117 MTP 0.8744
118 FZB 0.8741
119 6DQ 0.8741
120 9W7 0.8740
121 6QT 0.8740
122 H0V 0.8739
123 MT6 0.8737
124 MQR 0.8737
125 TCT 0.8734
126 LVB 0.8724
127 3D8 0.8722
128 PNW 0.8720
129 4KN 0.8717
130 NKI 0.8716
131 CX5 0.8715
132 VT3 0.8714
133 BK2 0.8713
134 CMG 0.8712
135 MW5 0.8712
136 JPB 0.8709
137 6FX 0.8708
138 5FD 0.8708
139 JNW 0.8697
140 QUG 0.8693
141 147 0.8689
142 4YF 0.8687
143 MZR 0.8686
144 JE7 0.8685
145 FLF 0.8682
146 DFV 0.8680
147 A45 0.8680
148 M0Y 0.8679
149 ZEA 0.8679
150 KS5 0.8674
151 MBE 0.8671
152 GLC GLA 0.8670
153 P2L 0.8669
154 SIJ 0.8664
155 C4E 0.8663
156 FT2 0.8657
157 F91 0.8657
158 MHB 0.8656
159 GQZ 0.8655
160 4GU 0.8654
161 GLC GAL 0.8651
162 CWE 0.8641
163 TKT 0.8641
164 GLC BGC 0.8637
165 KTV 0.8635
166 QS4 0.8633
167 338 0.8626
168 15I 0.8623
169 IPJ 0.8621
170 BMC 0.8620
171 RPP 0.8620
172 5F1 0.8608
173 Z2T 0.8608
174 NOJ BGC 0.8602
175 NU3 0.8602
176 DTQ 0.8600
177 M08 0.8596
178 MG7 0.8595
179 H35 0.8587
180 6WU 0.8586
181 0HV 0.8581
182 VIB 0.8581
183 JCQ 0.8577
184 3D1 0.8576
185 BGC GLC 0.8560
186 4P9 0.8556
187 WDT 0.8551
188 5CD 0.8547
189 5BX 0.8541
190 BZM 0.8536
191 1Q1 0.8534
192 MQS 0.8522
193 MGI 0.8516
194 8P3 0.8515
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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