Receptor
PDB id Resolution Class Description Source Keywords
4zzt 1.56 Å EC: 3.2.1.176 GEOTRICHUM CANDIDUM CEL7A STRUCTURE COMPLEX WITH THIO-LINKED CELLOTRIOSE AT 1.56A GALACTOMYCES CANDIDUM HYDROLASE CELLOBIOHYDROLASE THIO-LINKED CELLOTRIOSE
Ref.: SEQUENCING, BIOCHEMICAL CHARACTERIZATION, CRYSTAL S AND MOLECULAR DYNAMICS OF CELLOBIOHYDROLASE CEL7A F GEOTRICHUM CANDIDUM 3C. FEBS J. V. 282 4515 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1442;
A:1445;
A:1443;
A:1444;
A:1446;
A:1441;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SGC SGC BGC C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
536.572 n/a S(C1C...
MG A:1447;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
NAG NAG MAN B:1;
 Invalid;
 none;
 submit data
n/a n/a
NAG A:705;
A:704;
 Invalid;
Invalid;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZZW 1.5 Å EC: 3.2.1.176 GEOTRICHUM CANDIDUM CEL7A STRUCTURE COMPLEX WITH CELLOBIOSE GALACTOMYCES GEOTRICHUM CELLOBIOHYDROLASE CELLOBIOSE HYDROLASE
Ref.: SEQUENCING, BIOCHEMICAL CHARACTERIZATION, CRYSTAL S AND MOLECULAR DYNAMICS OF CELLOBIOHYDROLASE CEL7A F GEOTRICHUM CANDIDUM 3C. FEBS J. V. 282 4515 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ZZU - SGC BGC n/a n/a
2 4ZZT - SGC SGC BGC n/a n/a
3 4ZZW Ki = 50 uM BGC BGC n/a n/a
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1DY4 Ki = 44 uM SNP C16 H21 N O2 CC(C)NC[C@....
2 5CEL - BGC BGC BGC BGC n/a n/a
3 4D5J - XYP XYP XYP n/a n/a
4 4D5Q - XYP XYP n/a n/a
5 4D5V - XYP XYP XYP XYP n/a n/a
6 4D5I - XYP XYP XYP n/a n/a
7 4D5O - XYP XYP XYP XYP n/a n/a
8 4C4D - BGC BGC n/a n/a
9 3CEL - BGC BGC n/a n/a
10 6GRN - F9B C16 H21 N O4 c1ccc2c(c1....
11 4D5P - XYP XYP XYP XYP n/a n/a
12 6CEL - BGC BGC BGC BGC BGC n/a n/a
13 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
14 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
15 4ZZU - SGC BGC n/a n/a
16 4ZZT - SGC SGC BGC n/a n/a
17 4ZZW Ki = 50 uM BGC BGC n/a n/a
18 4V20 - SHG BGC n/a n/a
19 1Z3V Kd = 77 uM BGC GAL n/a n/a
20 1H46 Ki = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
21 1Z3T Kd = 115 uM BGC BGC n/a n/a
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1DY4 Ki = 44 uM SNP C16 H21 N O2 CC(C)NC[C@....
2 5CEL - BGC BGC BGC BGC n/a n/a
3 4D5J - XYP XYP XYP n/a n/a
4 4D5Q - XYP XYP n/a n/a
5 4D5V - XYP XYP XYP XYP n/a n/a
6 4D5I - XYP XYP XYP n/a n/a
7 4D5O - XYP XYP XYP XYP n/a n/a
8 4C4D - BGC BGC n/a n/a
9 3CEL - BGC BGC n/a n/a
10 6GRN - F9B C16 H21 N O4 c1ccc2c(c1....
11 4D5P - XYP XYP XYP XYP n/a n/a
12 6CEL - BGC BGC BGC BGC BGC n/a n/a
13 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
14 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
15 4ZZU - SGC BGC n/a n/a
16 4ZZT - SGC SGC BGC n/a n/a
17 4ZZW Ki = 50 uM BGC BGC n/a n/a
18 4V20 - SHG BGC n/a n/a
19 1Z3W - IDC C14 H22 N2 O9 c1cn2c(n1)....
20 1Z3V Kd = 77 uM BGC GAL n/a n/a
21 1H46 Ki = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
22 1Z3T Kd = 115 uM BGC BGC n/a n/a
23 4IPM - SGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SGC SGC BGC; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 SGC SGC BGC 1 1
2 SGC BGC 0.911111 1
3 SSG SGC SSG GLC 0.642857 0.971429
4 SGC BGC SGC BGC SGC BGC SGC BGC 0.630769 0.972222
5 MA3 SGC SSG SSG BGC 0.610169 0.921053
6 GTM SGC SGC BGC 0.610169 0.921053
7 MA1 GLC 0.571429 0.971429
8 MGL SGC SGC GLC 0.521127 0.921053
9 YIO GAL 0.520833 0.971429
10 U2A BGC 0.47541 0.921053
11 SGC BGC SGC BGC SGC BGC SGC BGC SGC 0.453333 0.972222
12 Z4R MAN 0.444444 0.921053
13 QWJ 0.421875 0.894737
14 ALL 0.408163 0.8
15 BGC GAL 0.408163 0.8
16 GLC 0.408163 0.8
17 WOO 0.408163 0.8
18 GXL 0.408163 0.8
19 GAL 0.408163 0.8
20 BGC 0.408163 0.8
21 MAN 0.408163 0.8
22 GIV 0.408163 0.8
23 BMA 0.408163 0.8
24 GLA 0.408163 0.8
25 GLC GLC 0.408163 0.8
26 GAL GAL 0.408163 0.8
27 MA3 MA2 0.4 0.825
Similar Ligands (3D)
Ligand no: 1; Ligand: SGC SGC BGC; Similar ligands found: 5
No: Ligand Similarity coefficient
1 BGC BGC BGC 0.9320
2 GLC BGC BGC 0.9230
3 GCS GCS GCS 0.9229
4 BMA BMA BMA 0.8818
5 GLC SHD Z6H 0.8757
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZZW; Ligand: 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: 4zzw.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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