Receptor
PDB id Resolution Class Description Source Keywords
6G1I 0.99 Å EC: 3.-.-.- GH124 CELLULASE FROM RUMINICLOSTRIDIUM THERMOCELLUM IN COMPL AND FRUCTOSYLATED CELLOPENTAOSE CLOSTRIDIUM THERMOCELLUM (STRAIN ATCC DSM 1237 / NBRC 103400 / NCIMB 10682 / NRRL B-4536 / VPI 73ORGANISM_COMMON: RUMINICLOSTRIDIUM THERMOCELLUM METAL BINDING 2-OXOHISTIDINE CELLULASE HYDROLASE
Ref.: STRUCTURAL STUDIES OF THE UNUSUAL METAL-ION SITE OF GH124 ENDOGLUCANASE FROM RUMINICLOSTRIDIUM THERMOCE ACTA CRYSTALLOGR F STRUCT V. 74 496 2018 BIOL COMMUN
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN B:409;
A:409;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
54.938 Mn [Mn+2...
MLA B:410;
A:410;
 Invalid;
Invalid;
 none;
none;
 submit data
104.061 C3 H4 O4 C(C(=...
BGC BGC BGC BGC D:1;
F:1;
 Valid;
Valid;
 none;
none;
 submit data
666.579 n/a O(CC1...
FRU BGC BGC BGC E:1;
C:1;
 Valid;
Valid;
 none;
none;
 submit data
666.579 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6G1I 0.99 Å EC: 3.-.-.- GH124 CELLULASE FROM RUMINICLOSTRIDIUM THERMOCELLUM IN COMPL AND FRUCTOSYLATED CELLOPENTAOSE CLOSTRIDIUM THERMOCELLUM (STRAIN ATCC DSM 1237 / NBRC 103400 / NCIMB 10682 / NRRL B-4536 / VPI 73ORGANISM_COMMON: RUMINICLOSTRIDIUM THERMOCELLUM METAL BINDING 2-OXOHISTIDINE CELLULASE HYDROLASE
Ref.: STRUCTURAL STUDIES OF THE UNUSUAL METAL-ION SITE OF GH124 ENDOGLUCANASE FROM RUMINICLOSTRIDIUM THERMOCE ACTA CRYSTALLOGR F STRUCT V. 74 496 2018 BIOL COMMUN
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 6G1G - BGC BGC BGC n/a n/a
2 6G1I - BGC BGC BGC BGC n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 2XQO - GLC BGC BGC n/a n/a
2 6G1G - BGC BGC BGC n/a n/a
3 6G1I - BGC BGC BGC BGC n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 2XQO - GLC BGC BGC n/a n/a
2 6G1G - BGC BGC BGC n/a n/a
3 6G1I - BGC BGC BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC BGC BGC BGC; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC BGC BGC 1 1
2 BMA MAN MAN 0.774194 1
3 BGC BGC BGC BGC BGC BGC 0.762712 1
4 GLC BGC BGC BGC 0.762712 1
5 BGC BGC BGC 0.762712 1
6 BGC BGC BGC BGC BGC BGC BGC 0.762712 1
7 BGC BGC BGC BGC BGC 0.762712 1
8 GAL GLA 0.677966 1
9 MAN MAN M6P 0.671429 0.785714
10 BGC GLC GLC 0.623188 1
11 MMA MAN MAN 0.623188 0.942857
12 MAN MAN MAN 0.621622 0.970588
13 GLC GLC GLC GLC GLC 0.611111 1
14 BGC GLC GLC GLC 0.611111 1
15 MAN MAN MAN MAN MAN MAN MAN 0.607595 1
16 GLC GLC GLC 0.597222 0.942857
17 BGC GLC GLC GLC GLC GLC 0.59375 1
18 BGC GLC GLC GLC GLC 0.59375 1
19 1GN ACY GAL 1GN BGC ACY GAL BGC 0.581395 0.6875
20 BGC GAL GLA 0.565217 1
21 BGC BGC BGC BGC BGC BGC BGC BGC 0.555556 1
22 GAL SO4 GAL 0.555556 0.66
23 GAL NAG GAL NAG GAL 0.536585 0.6875
24 MAN MAN BMA 0.534247 0.942857
25 BMA MAN MAN MAN MAN 0.530864 0.942857
26 NAG NAG MAN MAN MAN 0.527473 0.6875
27 BMA NGT MAN MAN 0.522727 0.66
28 BMA BMA BMA BMA GLA 0.519481 1
29 BMA MAN MAN MAN 0.518987 0.916667
30 AHR AHR AHR AHR AHR AHR 0.507692 0.857143
31 AHR AHR AHR AHR 0.507692 0.857143
32 AHR AHR AHR AHR AHR 0.507692 0.857143
33 MMA MAN 0.507463 0.942857
34 MBG GAL 0.507463 0.942857
35 MAN MAN MAN GLC 0.506667 1
36 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.494737 0.733333
37 NAG BMA MAN MAN MAN MAN 0.494505 0.733333
38 H1M MAN MAN 0.493671 0.868421
39 AHR AHR 0.484375 0.857143
40 MAN BMA MAN MAN MAN MAN MAN 0.483146 0.942857
41 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.481013 1
42 NAG BMA MAN MAN MAN MAN MAN 0.476744 0.868421
43 GAL NAG GAL 0.47561 0.733333
44 NAG GAL GAL 0.475 0.733333
45 NDG BMA MAN MAN NAG MAN MAN 0.466019 0.6875
46 BQZ 0.453125 0.909091
47 BGC BGC BGC XYS XYS GAL GAL 0.450549 0.942857
48 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.45 0.6
49 BGC GAL NAG NAG GAL GAL 0.447917 0.6875
50 BGC BGC BGC XYS 0.447059 0.942857
51 MAN MAN MAN MAN MAN MAN MAN MAN 0.446809 0.846154
52 GCU BGC 0.445946 0.914286
53 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.444444 0.733333
54 BGC GAL NAG GAL 0.436782 0.733333
55 BMA MAN NAG 0.435294 0.733333
56 NAG NAG BMA MAN MAN MAN MAN 0.435185 0.634615
57 BGC BGC XYS XYS GAL 0.434783 0.942857
58 KDO MAN MAN MAN MAN MAN 0.433962 0.868421
59 GAL NAG FUC GAL 0.433333 0.717391
60 BGC GAL GLA NGA GAL 0.433333 0.733333
61 BGC BGC BGC XYS BGC XYS XYS 0.431818 0.942857
62 BGC BGC XYS BGC XYS XYS GAL 0.431579 0.942857
63 MAN BMA BMA BMA BMA BMA BMA 0.430556 1
64 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.430556 1
65 GLC GLC GLC GLC BGC GLC GLC 0.430556 1
66 BGC BGC GLC BGC XYS BGC XYS XYS 0.430233 0.916667
67 OPM MAN MAN 0.428571 0.804878
68 BGC BGC BGC XYS XYS GAL 0.425532 0.916667
69 NAG GAL BGC GAL 0.425287 0.733333
70 YZ0 MAN MAN NAG MAN 0.42268 0.702128
71 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.42268 0.942857
72 BGC BGC BGC XYS BGC XYS XYS GAL 0.42268 0.942857
73 GAL NGA A2G 0.421687 0.6875
74 NDG GLA GLC NAG GLC RAM 0.420561 0.673469
75 BGC BGC BGC XYS BGC XYS 0.420455 0.942857
76 FRU GLC GLA 0.419753 0.891892
77 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.416667 0.6875
78 MAN AML MAN MAN MAN MAN MAN MAN MAN 0.416667 0.825
79 GAL AAL GAL AAL 0.41573 0.891892
80 NAG GAL NAG GAL 0.41573 0.6875
81 GAL AAL GAL AAL GAL AAL 0.41573 0.891892
82 NAG GAL NAG GAL NAG GAL 0.41573 0.673469
83 AHR FUB 0.415385 0.857143
84 GLC FRU GLA GLA 0.414634 0.891892
85 GLC FRU GLA GLA GLA 0.414634 0.891892
86 GLC GLC XYS XYS 0.414634 0.914286
87 Z9N GLC 0.413333 0.842105
88 BMA MAN MAN NAG GAL NAG 0.411765 0.6875
89 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.411111 0.942857
90 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.411111 0.942857
91 BGC BGC BGC BGC BGC XYS 0.411111 0.942857
92 FUC GAL 0.410959 0.941176
93 C4W NAG FUC BMA MAN 0.409524 0.634615
94 NAG BMA MAN MAN NAG GAL NAG GAL 0.407767 0.673469
95 BGC BGC XYS GAL 0.406977 0.942857
96 BGC GAL GLA NGA 0.406593 0.733333
97 BMA BMA BMA BMA GLA BMA GLA 0.406593 0.916667
98 NDG GLA NAG GLC RAM 0.40566 0.673469
99 NDG NAG GLA NAG GLC RAM 0.40566 0.673469
100 GLC U8V 0.405405 0.916667
101 A2G GAL NAG 0.404494 0.6875
102 BGC FUC GAL NAG GAL 0.40404 0.717391
103 GLC BGC FUC GAL 0.4 0.970588
104 NAG NAG FUL BMA MAN MAN NAG GAL 0.4 0.622642
105 GLC EDO GLC 0.4 0.942857
106 BGC GLA GAL 0.4 1
107 NGB 0.4 0.622642
108 BGC FUC GAL 0.4 0.970588
Ligand no: 2; Ligand: FRU BGC BGC BGC; Similar ligands found: 63
No: Ligand ECFP6 Tc MDL keys Tc
1 FRU BGC BGC BGC 1 1
2 FRU BMA 0.833333 0.973684
3 BGC GLA GAL 0.631579 0.868421
4 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.580645 0.868421
5 MAN BMA BMA BMA BMA BMA BMA 0.580645 0.868421
6 GLC GLC GLC GLC BGC GLC GLC 0.580645 0.868421
7 MGL GAL 0.548387 0.825
8 MAN BMA BMA 0.529412 0.871795
9 G2F SHG BGC BGC 0.529412 0.785714
10 BGC 5VQ GAL GLA 0.529412 0.785714
11 G2F BGC BGC BGC BGC BGC 0.528571 0.767442
12 GLC EDO GLC 0.515152 0.871795
13 BGC BGC BGC BGC BGC BGC BGC BGC 0.507042 0.868421
14 GLC NBU GAL GLA 0.507042 0.75
15 BGC XGP 0.5 0.73913
16 BGC OXZ BGC 0.493151 0.686275
17 G2I 0.493151 0.76087
18 G3I 0.493151 0.76087
19 GLC GLC G6D ADH GLC GLC 0.486842 0.647059
20 XYS GLC GLC 0.48 0.846154
21 FRU GLC 0.477612 0.973684
22 BMA BMA BMA BMA GLA 0.473684 0.868421
23 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.473684 0.868421
24 SOR GLC GLC 0.466667 0.894737
25 BQZ 0.466667 0.789474
26 BGC GLC GLC GLC 0.460526 0.868421
27 GLC GLC GLC GLC GLC 0.460526 0.868421
28 GLO GLC GLC GLC 0.45679 0.871795
29 GLC BGC BGC 0.454545 0.871795
30 UMQ 0.453333 0.73913
31 LMU 0.453333 0.73913
32 LMT 0.453333 0.73913
33 DMU 0.453333 0.73913
34 MBG GLA 0.453125 0.825
35 BGC GAL GLA 0.450704 0.868421
36 GPM GLC 0.450704 0.76087
37 BGC GLC AGL GLC GLC GLC 0.44186 0.647059
38 BGC GAL NGA GAL 0.439024 0.66
39 6UZ 0.435897 0.790698
40 GLO GLC GLC 0.432099 0.871795
41 NAG GAL 0.424658 0.66
42 GAL GLA 0.424242 0.868421
43 Z9N GLC 0.422535 0.973684
44 BGC BGC BGC BGC BGC XYS 0.418605 0.921053
45 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.418605 0.921053
46 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.418605 0.921053
47 NAG GAL BGC GAL 0.416667 0.66
48 GLC GLC FRU 0.414634 0.948718
49 BMA BMA BMA BMA GLA BMA GLA 0.413793 0.804878
50 10M 0.4125 0.693878
51 RZM 0.411765 0.76087
52 MGL SGC BGC BGC 0.409639 0.767442
53 CM5 0.409639 0.829268
54 BGC GAL GLA NGA GAL 0.409091 0.66
55 BGC 4MU BGC BGC BGC 0.409091 0.6875
56 BGC GLC GLC 0.407895 0.868421
57 BMA BMA BMA BMA 0.407895 0.820513
58 BGC GAL NGA 0.407407 0.66
59 RR7 GLC 0.405797 0.921053
60 TVD GAL 0.405405 0.611111
61 BDF GLC 0.405405 0.897436
62 MA4 0.404762 0.829268
63 FUC GAL 0.4 0.820513
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC BGC BGC BGC; Similar ligands found: 10
No: Ligand Similarity coefficient
1 G3I 0.9467
2 MGL SGC BGC BGC 0.9414
3 GTM BGC BGC GDA 0.9190
4 GS1 SGC BGC SGC 0.9179
5 MGL SGC GLC GLC 0.9143
6 FRU BGC BGC BGC 0.9138
7 BMA BMA BMA BMA 0.8922
8 BEM BEM BEM MAW 0.8681
9 RCB 0.8669
10 XYP XYP XYP XYP 0.8602
Ligand no: 2; Ligand: FRU BGC BGC BGC; Similar ligands found: 2
No: Ligand Similarity coefficient
1 BGC BGC BGC BGC 0.9138
2 GLC BGC BGC BGC 0.8908
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6G1I; Ligand: FRU BGC BGC 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: 6g1i.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6G1I; Ligand: BGC BGC BGC BGC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6g1i.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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