Receptor
PDB id Resolution Class Description Source Keywords
3K4Z 2.11 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF THE CELLULOSOMAL CBM4 FROM CLOSTRIDIUM THERMOCELLUM CELLULASE CBHA CLOSTRIDIUM THERMOCELLUM DSM 4150 CELLULASE CBHA CLOSTRIDIUM THERMOCELLUM CBM4 IG-LIKE CELLULOSOME CBM SUGAR BINDING PROTEIN
Ref.: THE UNIQUE BINDING MODE OF CELLULOSOMAL CBM4 FROM CLOSTRIDIUM THERMOCELLUM CELLOBIOHYDROLASE A. J.MOL.BIOL. V. 402 374 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XGP B:3;
 Valid;
 none;
 submit data
260.136 C6 H13 O9 P C([C@...
MG A:290;
A:291;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
NI A:292;
 Part of Protein;
 none;
 submit data
58.693 Ni [Ni+2...
OXL A:293;
 Invalid;
 none;
 submit data
88.019 C2 O4 C(=O)...
BGC XGP B:2;
 Valid;
 none;
 submit data
420.26 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K4Z 2.11 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF THE CELLULOSOMAL CBM4 FROM CLOSTRIDIUM THERMOCELLUM CELLULASE CBHA CLOSTRIDIUM THERMOCELLUM DSM 4150 CELLULASE CBHA CLOSTRIDIUM THERMOCELLUM CBM4 IG-LIKE CELLULOSOME CBM SUGAR BINDING PROTEIN
Ref.: THE UNIQUE BINDING MODE OF CELLULOSOMAL CBM4 FROM CLOSTRIDIUM THERMOCELLUM CELLOBIOHYDROLASE A. J.MOL.BIOL. V. 402 374 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 3K4Z - BGC XGP n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 3K4Z - BGC XGP n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 3K4Z - BGC XGP n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: XGP; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 GL1 1 1
2 XGP 1 1
3 M1P 1 1
4 G1P 1 1
5 R1P 0.852941 0.904762
6 JV4 0.675 0.904762
7 GFP 0.533333 0.909091
8 GP1 0.533333 0.833333
9 RI2 0.533333 0.837209
10 MBG 0.512195 0.674419
11 AMG 0.512195 0.674419
12 GYP 0.512195 0.674419
13 MMA 0.512195 0.674419
14 G16 0.5 0.928571
15 NG1 0.480769 0.754717
16 GN1 0.480769 0.754717
17 BGC XGP 0.472727 0.863636
18 MAN IPD MAN 0.471698 0.863636
19 IPD MAN 0.462963 0.904762
20 GLC G6P 0.461538 0.863636
21 BQZ 0.456522 0.707317
22 YO5 0.454545 0.883721
23 GPM 0.454545 0.883721
24 2M8 0.44 0.714286
25 BNX 0.434783 1
26 ALX 0.434783 1
27 GMB 0.433962 0.928571
28 56N 0.431373 0.697674
29 RGG 0.428571 0.690476
30 GAT 0.423077 0.6
31 MK0 0.42029 0.75
32 DEG 0.42 0.617021
33 GAL PHB 0.418182 0.681818
34 GLC U8V 0.418182 0.652174
35 MMA MAN 0.415094 0.666667
36 GPM GLC 0.413793 0.844444
37 MBG GLA 0.411765 0.666667
38 BGC GLA GAL 0.411765 0.697674
39 BGC GLC GLC GLC GLC GLC 0.407407 0.697674
40 BGC GLC GLC GLC GLC 0.407407 0.697674
41 J5B 0.403846 0.630435
42 GAL GLA 0.403846 0.697674
43 EBQ 0.403846 0.630435
44 FUC GAL 0.4 0.697674
Ligand no: 2; Ligand: BGC XGP; Similar ligands found: 106
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC XGP 1 1
2 IPD MAN 0.649123 0.952381
3 BGC GLA GAL 0.641509 0.785714
4 MAN IPD MAN 0.631579 1
5 GPM GLC 0.616667 0.976744
6 MGL GAL 0.607143 0.75
7 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.586207 0.785714
8 GLC GLC GLC GLC BGC GLC GLC 0.586207 0.785714
9 MAN BMA BMA BMA BMA BMA BMA 0.586207 0.785714
10 GLC EDO GLC 0.566667 0.75
11 G2F SHG BGC BGC 0.53125 0.717391
12 BGC 5VQ GAL GLA 0.53125 0.717391
13 MAN BMA BMA 0.53125 0.75
14 BQZ 0.518519 0.714286
15 GLC G6P 0.516667 1
16 G2F BGC BGC BGC BGC BGC 0.507463 0.702128
17 GLC NBU GAL GLA 0.507463 0.6875
18 BGC BGC BGC BGC BGC BGC BGC BGC 0.507463 0.785714
19 GLC GLC G6D ADH GLC GLC 0.507042 0.660377
20 NPJ 0.5 0.666667
21 FRU BGC BGC BGC 0.5 0.73913
22 XYS GLC GLC 0.5 0.767442
23 GLC BGC BGC 0.492958 0.75
24 LMU 0.492754 0.647059
25 G2I 0.492754 0.634615
26 G3I 0.492754 0.634615
27 UMQ 0.492754 0.647059
28 DMU 0.492754 0.647059
29 BGC OXZ BGC 0.492754 0.636364
30 LMT 0.492754 0.647059
31 BGC GAL GLA 0.492308 0.785714
32 RCB 0.486486 0.666667
33 SOR GLC GLC 0.485714 0.767442
34 NAG GAL 0.484848 0.611111
35 BGC GLC GLC GLC 0.478873 0.785714
36 GLC GLC GLC GLC GLC 0.478873 0.785714
37 MBG GLA 0.474576 0.75
38 GL1 0.472727 0.863636
39 XGP 0.472727 0.863636
40 G1P 0.472727 0.863636
41 M1P 0.472727 0.863636
42 BMA BMA BMA BMA GLA 0.472222 0.785714
43 6UZ 0.472222 0.6875
44 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.472222 0.785714
45 NAG GAL BGC GAL 0.467532 0.611111
46 GAL GLA 0.466667 0.785714
47 GLO GLC GLC 0.466667 0.75
48 BGC GLC GLC 0.463768 0.785714
49 FUC GAL 0.460317 0.744186
50 BGC GAL NGA GAL 0.454545 0.611111
51 GLO GLC GLC GLC 0.454545 0.75
52 RR7 GLC 0.444444 0.75
53 BMA BMA BMA BMA GLA BMA GLA 0.444444 0.772727
54 BGC 4MU BGC 0.444444 0.666667
55 CM5 0.441558 0.717391
56 MGL SGC BGC BGC 0.441558 0.702128
57 BGC GAL NGA 0.44 0.611111
58 BGC 4MU BGC BGC BGC 0.439024 0.666667
59 MA4 0.435897 0.717391
60 MAN NAG GAL 0.434211 0.611111
61 CJX 0.432836 0.6
62 ABL 0.432836 0.618182
63 GCU BGC 0.432836 0.767442
64 MAN MAN M6P 0.432432 1
65 LSE 0.432432 0.666667
66 BGC BGC BGC 0.430769 0.785714
67 GLC BGC BGC BGC 0.430769 0.785714
68 5QP 0.430769 0.704545
69 BGC BGC BGC BGC BGC 0.430769 0.785714
70 BGC BGC BGC BGC BGC BGC 0.430769 0.785714
71 BGC BGC BGC BGC BGC BGC BGC 0.430769 0.785714
72 GAL NAG GAL 0.428571 0.611111
73 MBG GAL 0.428571 0.75
74 10M 0.426667 0.611111
75 GTM BGC BGC 0.426667 0.702128
76 NAG GAL GAL 0.426667 0.611111
77 MGL SGC 0.424242 0.702128
78 BMA BMA BMA BMA 0.422535 0.744186
79 BGC FUC GAL 0.422535 0.767442
80 GLC BGC FUC GAL 0.422535 0.767442
81 GAL SO4 GAL 0.422535 0.769231
82 BGC GAL GLA NGA GAL 0.421687 0.611111
83 A2G GAL 0.42029 0.611111
84 R1P 0.418182 0.782609
85 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.414634 0.75
86 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.414634 0.75
87 BGC BGC BGC BGC BGC XYS 0.414634 0.75
88 MAN MAN 0.412698 0.744186
89 BGC GAL GLA NGA 0.409639 0.611111
90 GLC U8V 0.409091 0.733333
91 FRU BMA 0.409091 0.717391
92 GAL FUC GAL 0.408451 0.767442
93 BGC BGC BGC XYS BGC XYS 0.407407 0.75
94 BGC GAL NAG GAL 0.407407 0.611111
95 BMA MAN NAG 0.405063 0.611111
96 BGC GAL FUC GLA 0.405063 0.767442
97 BGC GLC AGL GLC GLC GLC 0.404762 0.62963
98 QV4 0.404494 0.641509
99 G16 0.403226 0.844444
100 IFM BGC 0.402985 0.622642
101 BGC OXZ 0.402985 0.618182
102 ISX 0.402985 0.627451
103 GLF B8D 0.402985 0.632653
104 9MR 0.402985 0.615385
105 BGC BGC BGC XYS 0.4 0.75
106 GLC GLC GLC SGC PO4 GLC 0.4 0.84
Similar Ligands (3D)
Ligand no: 1; Ligand: XGP; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: BGC XGP; Similar ligands found: 5
No: Ligand Similarity coefficient
1 BGC BGC 0.8884
2 SHG BGC 0.8797
3 GCS GCS 0.8679
4 IDC 0.8667
5 SAU 0.8645
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K4Z; Ligand: BGC XGP; 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: 3k4z.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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