Receptor
PDB id Resolution Class Description Source Keywords
1OCQ 1.08 Å EC: 3.2.1.4 COMPLEX OF THE ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHEARA ANGSTROM RESOLUTION WITH CELLOBIO-DERIVED ISOFAGOMINE BACILLUS AGARADHAERENS CELLULOSE DEGRADATION HYDROLASE GLYCOSIDASE ENDOGLUCANASE
Ref.: DIRECT OBSERVATION OF THE PROTONATION STATE OF AN I SUGAR GLYCOSIDASE INHIBITOR UPON BINDING J.AM.CHEM.SOC. V. 125 7496 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:502;
A:503;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
IFM BGC A:500;
 Valid;
 none;
 Ki = 6.5 uM
310.323 n/a O(C1C...
SO4 A:505;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W3L 1.04 Å EC: 3.2.1.4 ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN COMPLEX W CELLOTRI DERIVED-TETRAHYDROOXAZINE BACILLUS AGARADHAERENS HYDROLASE GLYCOSIDE HYDROLASE CELLULOSE DEGRADATION ENDOGFAMILY 5 TETRAHYDROOXAZINE
Ref.: STRUCTURAL, THERMODYNAMIC, AND KINETIC ANALYSES OF TETRAHYDROOXAZINE-DERIVED INHIBITORS BOUND TO {BETA}-GLUCOSIDASES J.BIOL.CHEM. V. 279 49236 2004
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 1HF6 - GLC BGC BGC n/a n/a
2 1QI0 - BGC BGC n/a n/a
3 3A3H - GLC BGC BGC n/a n/a
4 1E5J Ki = 100 uM MGL SGC SGC GLC n/a n/a
5 8A3H Ki = 88 uM IDC C14 H22 N2 O9 c1cn2c(n1)....
6 1W3L Ki = 0.52 uM BGC BGC OXZ n/a n/a
7 4A3H - DCB C18 H23 F N2 O14 c1cc(c(cc1....
8 1H5V - MA3 SGC SGC SSG GLC n/a n/a
9 1H2J - DCB C18 H23 F N2 O14 c1cc(c(cc1....
10 1OCQ Ki = 6.5 uM IFM BGC n/a n/a
11 1W3K Ki = 50 uM BGC OXZ n/a n/a
12 2A3H - BGC BGC n/a n/a
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1HF6 - GLC BGC BGC n/a n/a
2 1QI0 - BGC BGC n/a n/a
3 3A3H - GLC BGC BGC n/a n/a
4 1E5J Ki = 100 uM MGL SGC SGC GLC n/a n/a
5 8A3H Ki = 88 uM IDC C14 H22 N2 O9 c1cn2c(n1)....
6 1W3L Ki = 0.52 uM BGC BGC OXZ n/a n/a
7 4A3H - DCB C18 H23 F N2 O14 c1cc(c(cc1....
8 1H5V - MA3 SGC SGC SSG GLC n/a n/a
9 1H2J - DCB C18 H23 F N2 O14 c1cc(c(cc1....
10 1OCQ Ki = 6.5 uM IFM BGC n/a n/a
11 1W3K Ki = 50 uM BGC OXZ n/a n/a
12 2A3H - BGC BGC n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 1HF6 - GLC BGC BGC n/a n/a
2 1QI0 - BGC BGC n/a n/a
3 3A3H - GLC BGC BGC n/a n/a
4 1E5J Ki = 100 uM MGL SGC SGC GLC n/a n/a
5 8A3H Ki = 88 uM IDC C14 H22 N2 O9 c1cn2c(n1)....
6 1W3L Ki = 0.52 uM BGC BGC OXZ n/a n/a
7 4A3H - DCB C18 H23 F N2 O14 c1cc(c(cc1....
8 1H5V - MA3 SGC SGC SSG GLC n/a n/a
9 1H2J - DCB C18 H23 F N2 O14 c1cc(c(cc1....
10 1OCQ Ki = 6.5 uM IFM BGC n/a n/a
11 1W3K Ki = 50 uM BGC OXZ n/a n/a
12 2A3H - BGC BGC n/a n/a
13 1G0C - BGC BGC n/a n/a
14 1TVP - BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IFM BGC; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 IFM BGC 1 1
2 9MR 0.559322 0.954545
3 GLC DMJ 0.55 0.893617
4 NOY BGC 0.55 0.82
5 GLC IFM 0.55 0.977273
6 NOJ GLC 0.52459 0.893617
7 MAN MNM 0.52459 0.82
8 IFM MAN 0.516129 1
9 BQZ 0.509434 0.681818
10 5QP 0.491803 0.711111
11 MBG GLA 0.491228 0.680851
12 G2I 0.485294 0.933333
13 G3I 0.485294 0.933333
14 GDQ GLC 0.484375 0.82
15 RR7 GLC 0.483333 0.755556
16 GAL GLA 0.482759 0.711111
17 RZM 0.466667 0.8125
18 MGL GAL 0.466667 0.680851
19 MBG GAL 0.466667 0.680851
20 BGC GLA GAL 0.465517 0.711111
21 MAN G63 0.461538 0.84
22 BGC OXZ 0.460317 0.82
23 MAN BMA BMA 0.454545 0.717391
24 FUC GAL 0.451613 0.673913
25 MAN MAN 0.45 0.711111
26 GLC 7LQ 0.446154 0.673913
27 BGC BGC BGC BGC BGC 0.444444 0.711111
28 GLC BGC BGC BGC 0.444444 0.711111
29 BGC BGC BGC BGC BGC BGC BGC 0.444444 0.711111
30 BGC BGC BGC BGC BGC BGC 0.444444 0.711111
31 BGC BGC BGC 0.444444 0.711111
32 ISX 0.4375 0.931818
33 7D1 MAN 0.435484 0.717391
34 MAN MAN BMA 0.434783 0.717391
35 A2G GAL 0.432836 0.711538
36 NOK GAL 0.430556 0.75
37 GLC GLC GLC GLC BGC GLC GLC 0.428571 0.711111
38 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.428571 0.711111
39 MAN BMA BMA BMA BMA BMA BMA 0.428571 0.711111
40 GCU BGC 0.424242 0.695652
41 CJX 0.424242 0.8
42 ABL 0.424242 0.75
43 FRU BMA 0.421875 0.6875
44 MAN IPD MAN 0.421875 0.622642
45 GLC EDO GLC 0.415385 0.717391
46 AMG 0.415094 0.652174
47 GYP 0.415094 0.652174
48 MBG 0.415094 0.652174
49 MMA 0.415094 0.652174
50 G2F BGC BGC BGC BGC BGC 0.414286 0.64
51 NAG BMA 0.414286 0.703704
52 MGC GAL 0.411765 0.685185
53 AHR FUB 0.410714 0.617021
54 BMA MAN MAN 0.405797 0.711111
55 BGC XGP 0.402985 0.622642
56 BGC OXZ BGC 0.402778 0.803922
57 MMA GLA ABE 0.4 0.673469
58 DGO MAN 0.4 0.695652
Similar Ligands (3D)
Ligand no: 1; Ligand: IFM BGC; Similar ligands found: 143
No: Ligand Similarity coefficient
1 BMA BGC 0.9610
2 IFM BMA 0.9596
3 BMA IFM 0.9596
4 BGC BGC 0.9583
5 SHG BGC 0.9537
6 GCS GCS 0.9523
7 SA0 0.9521
8 PA1 GCS 0.9516
9 GLC BGC 0.9445
10 BMA BMA 0.9443
11 BGC GAL 0.9435
12 BGC Z9D 0.9423
13 GLC GAL 0.9339
14 BMA GAL 0.9318
15 MAN BMA 0.9300
16 GLC GLC 0.9298
17 MGL SGC 0.9266
18 145 0.9239
19 SGC BGC 0.9124
20 BEM BEM 0.9058
21 GL6 0.9030
22 XTS 0.9015
23 636 0.9009
24 64I 0.9000
25 CJZ 0.8998
26 6GR 0.8963
27 6EN 0.8932
28 FRU GAL 0.8931
29 IDC 0.8918
30 GMP 0.8895
31 MYG 0.8884
32 6J3 0.8876
33 BRY 0.8876
34 Z15 0.8864
35 1FL 0.8864
36 FHI 0.8863
37 ID8 0.8860
38 IA2 0.8860
39 XIL 0.8856
40 XDL XYP 0.8855
41 BEM LGU 0.8854
42 XYP XYP 0.8850
43 Z16 0.8847
44 MG7 0.8845
45 XYP AHR 0.8845
46 XYP XDN 0.8839
47 XDN XYP 0.8838
48 GN6 0.8833
49 EAJ 0.8831
50 U19 0.8825
51 38E 0.8821
52 3WJ 0.8816
53 XIF XYP 0.8816
54 XYP XIF 0.8816
55 NAG GAL 0.8815
56 NAB 0.8814
57 5P3 0.8812
58 ADN 0.8805
59 581 0.8802
60 NTF 0.8802
61 GRI 0.8797
62 OFL 0.8796
63 GAL NGT 0.8794
64 7A9 0.8789
65 GLO BGC 0.8789
66 4GU 0.8788
67 683 0.8784
68 BGC GLC 0.8776
69 NAG GCD 0.8770
70 T28 0.8770
71 TLF 0.8768
72 GAL NOK 0.8766
73 3DT 0.8760
74 MHD GAL 0.8758
75 CZ0 0.8754
76 272 0.8751
77 NGT GAL 0.8745
78 A4G 0.8744
79 GAT 0.8736
80 7NU 0.8735
81 MAV BEM 0.8732
82 9CE 0.8728
83 IXM 0.8726
84 BXZ 0.8725
85 ZJB 0.8723
86 EZB 0.8723
87 56N 0.8718
88 LI4 0.8717
89 17C 0.8710
90 5AD 0.8710
91 TI7 0.8709
92 AD3 0.8707
93 Q11 0.8698
94 XYS XYP 0.8691
95 5N5 0.8691
96 BNY 0.8689
97 5I5 0.8685
98 43S 0.8683
99 AUV 0.8679
100 XYS XYS 0.8675
101 NOM 0.8668
102 PCQ 0.8666
103 TXQ 0.8663
104 NOS 0.8661
105 K3Q 7CV 0.8656
106 WVV 0.8649
107 CFE 0.8647
108 2FA 0.8644
109 AOD 0.8644
110 2AN 0.8640
111 HMD 0.8639
112 BDF GLC 0.8637
113 9FN 0.8637
114 TO1 0.8631
115 M3W 0.8628
116 THM 0.8624
117 JRO 0.8615
118 SGV 0.8611
119 3RP 0.8610
120 P2C 0.8601
121 MQS 0.8601
122 HO4 0.8595
123 47N 0.8587
124 VDM 0.8585
125 NEO 0.8580
126 MVL BMA 0.8577
127 GAL GAL 0.8575
128 BJ4 0.8565
129 TGW 0.8565
130 FTU 0.8563
131 LGU MAW 0.8562
132 LG7 0.8561
133 2QU 0.8560
134 NFG 0.8558
135 IMB 0.8556
136 SGW 0.8553
137 ZSP 0.8541
138 GLA GLA 0.8540
139 DBQ 0.8539
140 EKH 0.8538
141 7CI 0.8532
142 VT3 0.8531
143 RFZ 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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