Receptor
PDB id Resolution Class Description Source Keywords
2bwa 1.68 Å EC: 3.2.1.4 STRUCTURE OF ENDOGLUCANASE 12A (CEL12A) FROM RHODOTHERMUS MA COMPLEX WITH CELLOPENTAOSE, 20 MINUTE SOAK. RHODOTHERMUS MARINUS HYDROLASE ENDOGLUCANASE CELLULASE GLYCOSIDE HYDROLASE FAMCELLOPENTAOSE
Ref.: DIMERISATION AND AN INCREASE IN ACTIVE SITE AROMATI AS ADAPTATIONS TO HIGH TEMPERATURES: X-RAY SOLUTION SCATTERING AND SUBSTRATE-BOUND CRYSTAL STRUCTURES O RHODOTHERMUS MARINUS ENDOGLUCANASE CEL12A. J. MOL. BIOL. V. 356 57 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLC BGC D:1;
 Valid;
 none;
 submit data
n/a n/a
GLC BGC BGC C:1;
 Valid;
 none;
 submit data
474.412 n/a O=CC(...
GOL A:1001;
A:1002;
A:1006;
A:1228;
A:1229;
A:1230;
B:1001;
B:1002;
B:1228;
B:1229;
B:1230;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:3001;
 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
2BWA 1.68 Å EC: 3.2.1.4 STRUCTURE OF ENDOGLUCANASE 12A (CEL12A) FROM RHODOTHERMUS MA COMPLEX WITH CELLOPENTAOSE, 20 MINUTE SOAK. RHODOTHERMUS MARINUS HYDROLASE ENDOGLUCANASE CELLULASE GLYCOSIDE HYDROLASE FAMCELLOPENTAOSE
Ref.: DIMERISATION AND AN INCREASE IN ACTIVE SITE AROMATI AS ADAPTATIONS TO HIGH TEMPERATURES: X-RAY SOLUTION SCATTERING AND SUBSTRATE-BOUND CRYSTAL STRUCTURES O RHODOTHERMUS MARINUS ENDOGLUCANASE CEL12A. J. MOL. BIOL. V. 356 57 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 2BWC - GLC BGC BGC n/a n/a
2 2BWA - GLC BGC BGC n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 2BWC - GLC BGC BGC n/a n/a
2 2BWA - GLC BGC BGC n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 2BWC - GLC BGC BGC n/a n/a
2 2BWA - GLC BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC BGC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: GLC BGC BGC; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC BGC BGC 1 1
2 GLO GLC GLC 0.791045 1
3 GLO GLC GLC GLC 0.768116 1
4 SOR GLC GLC 0.701493 0.971429
5 GLO BGC 0.550725 0.914286
6 BGC GLA GAL 0.539683 0.942857
7 MGL GAL 0.515152 0.891892
8 GLC GLC GLC GLC BGC GLC GLC 0.5 0.942857
9 G2F SHG BGC BGC 0.5 0.846154
10 MAN BMA BMA BMA BMA BMA BMA 0.5 0.942857
11 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.942857
12 BGC XGP 0.492958 0.75
13 GLC EDO GLC 0.485714 0.944444
14 GLO GLC 0.463768 0.885714
15 BGC BGC BGC BGC BGC BGC BGC BGC 0.460526 0.942857
16 BGC 5VQ GAL GLA 0.459459 0.846154
17 MAN BMA BMA 0.459459 0.944444
18 GLO BGC BGC XYS BGC XYS XYS 0.458333 0.972222
19 FRU BGC BGC BGC 0.454545 0.871795
20 GPM GLC 0.445946 0.733333
21 BGC GAL GLA 0.445946 0.942857
22 G2F BGC BGC BGC BGC BGC 0.441558 0.825
23 GLC NBU GAL GLA 0.441558 0.804878
24 GAL GLA 0.441176 0.942857
25 GCO GAL 0.44 0.916667
26 CEZ 0.44 0.942857
27 XYS GLC GLC 0.4375 0.971429
28 BQZ 0.4375 0.857143
29 LAG 0.432099 0.607143
30 6UZ 0.432099 0.804878
31 BGC OXZ BGC 0.43038 0.693878
32 LMU 0.43038 0.75
33 LMT 0.43038 0.75
34 G2I 0.43038 0.772727
35 DMU 0.43038 0.75
36 UMQ 0.43038 0.75
37 G3I 0.43038 0.772727
38 GAL NAG GAL 0.428571 0.73913
39 GLC GLC G6D ADH GLC GLC 0.426829 0.6875
40 NPJ 0.421687 0.6
41 NAG GAL 0.421053 0.73913
42 TVD GAL 0.421053 0.68
43 BGC GAL NGA GAL 0.418605 0.73913
44 MAN NAG GAL 0.416667 0.73913
45 BMA BMA BMA BMA GLA 0.414634 0.942857
46 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.414634 0.942857
47 NAG GAL BGC GAL 0.413793 0.73913
48 RCB 0.411765 0.6
49 GLC BGC BGC BGC 0.410959 0.942857
50 BGC BGC BGC BGC BGC 0.410959 0.942857
51 BGC BGC BGC BGC BGC BGC 0.410959 0.942857
52 BGC BGC BGC 0.410959 0.942857
53 BGC BGC BGC BGC BGC BGC BGC 0.410959 0.942857
54 MBG GAL 0.408451 0.891892
55 CM5 0.406977 0.846154
56 BGC GAL GLA NGA GAL 0.406593 0.73913
57 MBG GLA 0.405797 0.891892
58 BMA BMA BMA BMA 0.405063 0.942857
59 GAL NAG GAL NAG GAL 0.404494 0.693878
60 BGC GLC GLC GLC 0.402439 0.942857
61 GLC GLC GLC GLC GLC 0.402439 0.942857
62 MA4 0.402299 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC BGC; Similar ligands found: 156
No: Ligand Similarity coefficient
1 GLC BGC 1.0000
2 GLC GLC 0.9998
3 BGC BGC 0.9986
4 BGC GLC 0.9911
5 PA1 GCS 0.9868
6 SHG BGC 0.9861
7 ABL 0.9815
8 NOJ GLC 0.9792
9 NOY BGC 0.9717
10 GLC GAL 0.9708
11 GCS GCS 0.9690
12 GLF B8D 0.9632
13 BGC GLA 0.9606
14 BGC GAL 0.9596
15 BMA BGC 0.9584
16 BGC Z9D 0.9568
17 GLC GLA 0.9522
18 BGC OXZ 0.9520
19 SGC BGC 0.9514
20 TW7 GLC 0.9510
21 9MR 0.9504
22 IFM BGC 0.9445
23 GCU BGC 0.9440
24 BMA BMA 0.9437
25 NOJ BGC 0.9391
26 IFM BMA 0.9375
27 IDC 0.9364
28 BMA GAL 0.9356
29 MGL GAL 0.9356
30 BMA GLA 0.9348
31 ISX 0.9333
32 BMA MAN 0.9300
33 RR7 GLC 0.9279
34 IFM MAN 0.9235
35 LAM 0.9219
36 NGT GAL 0.9214
37 GAL NGT 0.9214
38 MAN BMA 0.9187
39 FRU GLC 0.9174
40 RZM 0.9169
41 U2A BGC 0.9156
42 BDF GLC 0.9145
43 FRU GAL 0.9142
44 DMJ MAN 0.9116
45 GLA GAL 0.9096
46 BEM BEM 0.9079
47 GAL BGC 0.9075
48 BEM LGU 0.9067
49 GAL NOK 0.9064
50 NOK GAL 0.9064
51 GLC IFM 0.9051
52 MA1 GLC 0.9048
53 GLC 7LQ 0.9047
54 MYG 0.9042
55 GDQ GLC 0.9035
56 MAV BEM 0.9007
57 D2M 0.9003
58 XMM 0.9003
59 GLO BGC 0.8972
60 DGO Z61 0.8961
61 DGO MAN 0.8948
62 PNJ 0.8942
63 MMA MAN 0.8942
64 7K2 0.8934
65 MVL BMA 0.8926
66 GLC DMJ 0.8920
67 VDM 0.8915
68 GS1 GS1 0.8911
69 XYP GCU 0.8910
70 XYP XYP 0.8904
71 145 0.8894
72 C3G 0.8892
73 7D1 MAN 0.8883
74 NDG GAL 0.8879
75 BQZ 0.8866
76 MMA XYP 0.8866
77 MAN GLC 0.8860
78 FUC GAL 0.8856
79 NAG GAL 0.8850
80 XYS XYP 0.8847
81 MAN IFM 0.8842
82 AFX 0.8825
83 NAB 0.8823
84 VXM 0.8810
85 6GR 0.8808
86 DS8 0.8806
87 K3Q 7CV 0.8805
88 BMA MVL 0.8798
89 64I 0.8796
90 IW1 0.8791
91 PNA 0.8788
92 MXA 0.8783
93 EZB 0.8770
94 MA3 MA2 0.8767
95 7WD 0.8758
96 Z15 0.8757
97 DMB 0.8747
98 TOP 0.8742
99 Y3J 0.8739
100 XYP XDN 0.8736
101 581 0.8731
102 GAL FUC 0.8723
103 LG7 0.8723
104 XIL 0.8720
105 GAL GAL 0.8718
106 GAL PHB 0.8717
107 XDN XYP 0.8715
108 XYS XYS 0.8701
109 HO4 0.8697
110 XDL XYP 0.8692
111 4WS GAL 0.8688
112 38E 0.8680
113 ZT2 0.8679
114 ADN 0.8672
115 1FL 0.8670
116 ZJB 0.8667
117 MG7 0.8661
118 YIO GAL 0.8660
119 INI 0.8655
120 VXP 0.8653
121 XYP XYS 0.8652
122 LM7 0.8650
123 FHI 0.8645
124 Z4Y MAN 0.8644
125 5N5 0.8639
126 683 0.8637
127 XYP XIM 0.8637
128 636 0.8634
129 GLA BEZ 0.8633
130 MHB 0.8630
131 5FD 0.8626
132 T5J 0.8619
133 QRP 0.8616
134 5CD 0.8612
135 QUE 0.8607
136 TYP 0.8607
137 LVY 0.8602
138 147 0.8601
139 GWD 0.8589
140 6WL 0.8586
141 CC6 0.8583
142 4GU 0.8579
143 2QU 0.8578
144 KTM 0.8577
145 6J3 0.8575
146 RPP 0.8575
147 UX0 0.8572
148 041 0.8571
149 2QV 0.8564
150 36K 0.8558
151 17C 0.8556
152 5P7 0.8550
153 8WB 0.8548
154 NBZ GLA 0.8548
155 5ID 0.8545
156 TTZ 0.8542
Ligand no: 2; Ligand: GLC BGC BGC; Similar ligands found: 11
No: Ligand Similarity coefficient
1 GCS GCS GCS 0.9672
2 GLC SHD Z6H 0.9569
3 BMA BMA BGC 0.9455
4 SGC SGC BGC 0.9230
5 GTM BGC BGC 0.9194
6 BMA BMA BMA 0.9188
7 GS1 GLC GS1 0.9055
8 GCU MAV MAW 0.8906
9 XYP XYP XYP 0.8853
10 XYS XYP XYP 0.8707
11 GLC GLC GLC 0.8707
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BWA; Ligand: GLC BGC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2bwa.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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