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 A:2440;
A:3440;
Valid;
Valid;
none;
none;
submit data
536.572 n/a S(C1O...
MG A:1447;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NAG NAG MAN A:701;
Invalid;
none;
submit data n/a n/a 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 AT 1.5A 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 1 families.
1 4ZZU - SGC BGC n/a n/a
2 4ZZT - SGC SGC BGC n/a n/a
3 4ZZW Ki = 50 uM CBI C12 H22 O11 C([C@@H]1[....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4D5V - XYP XLS n/a n/a
2 4D5I - XYP XYP XYP n/a n/a
3 4D5O - XYP XYP XYP XYP n/a n/a
4 4C4D - BGC BGC n/a n/a
5 3CEL - BGC BGC n/a n/a
6 4D5P - XYP XYP XYP XYP n/a n/a
7 6CEL - BGC BGC BGC BGC BGC n/a n/a
8 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
9 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
10 4ZZU - SGC BGC n/a n/a
11 4ZZT - SGC SGC BGC n/a n/a
12 4ZZW Ki = 50 uM CBI C12 H22 O11 C([C@@H]1[....
13 1Z3V Kd = 77 uM LAT C12 H22 O11 C([C@@H]1[....
14 1H46 Kd = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
15 1Z3T Kd = 115 uM CBI C12 H22 O11 C([C@@H]1[....
50% Homology Family (22)
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 XLS 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 4D5P - XYP XYP XYP XYP n/a n/a
11 6CEL - BGC BGC BGC BGC BGC n/a n/a
12 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
13 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
14 4ZZU - SGC BGC n/a n/a
15 4ZZT - SGC SGC BGC n/a n/a
16 4ZZW Ki = 50 uM CBI C12 H22 O11 C([C@@H]1[....
17 4V20 - U63 C12 H21 F O10 C([C@@H]1[....
18 1Z3W - IDC C14 H22 N2 O9 c1cn2c(n1)....
19 1Z3V Kd = 77 uM LAT C12 H22 O11 C([C@@H]1[....
20 1H46 Kd = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
21 1Z3T Kd = 115 uM CBI C12 H22 O11 C([C@@H]1[....
22 4IPM - TCB C12 H22 O10 S C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SGC SGC BGC; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 SGC SGC BGC 1 1
2 TCB 0.911111 1
3 GLC SGC 0.911111 1
4 GLC SSG SSG SGC 0.642857 0.971429
5 BGC SGC BGC SGC BGC SGC BGC SGC 0.630769 0.972222
6 TM6 0.630769 0.972222
7 1FT 0.616667 0.76087
8 BGC SSG SSG SGC MA3 0.610169 0.921053
9 GLC SSG SGC SGC MA3 0.610169 0.921053
10 BGC SGC SGC GTM 0.610169 0.921053
11 GLC MA1 0.571429 0.971429
12 GLC SGC SGC MGL 0.521127 0.921053
13 TDG 0.520833 0.971429
14 1LL 0.520833 0.971429
15 SMD 0.47541 0.921053
16 BGC SGC BGC SGC BGC SGC BGC SGC SGC 0.453333 0.972222
17 WZ1 0.444444 0.921053
18 TM5 0.44 0.972222
19 YDR 0.42623 1
20 BGC 0.408163 0.8
21 GLC 0.408163 0.8
22 BMA 0.408163 0.8
23 WOO 0.408163 0.8
24 GXL 0.408163 0.8
25 GLA 0.408163 0.8
26 GIV 0.408163 0.8
27 MAN 0.408163 0.8
28 GAL 0.408163 0.8
29 ALL 0.408163 0.8
30 MA2 MA3 0.4 0.825
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZZW; Ligand: CBI; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 4zzw.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B00 16A 0.01093 0.43101 2.20588
2 3I7V ATP 0.03789 0.40508 2.23881
3 4UTW RFW 0.02404 0.40296 2.62009
4 1ZM1 BGC BGC BGC 0.006188 0.43141 2.90456
5 3WDX BGC BGC GLC 0.00477 0.42601 4.02685
6 3WDX BGC BGC BGC 0.01032 0.41397 4.02685
7 2ZHL NAG GAL GAL NAG 0.03133 0.40381 8.10811
8 1U0A BGC BGC BGC BGC 0.01267 0.41641 12.1495
9 4BPZ GLC BGC BGC 0.01507 0.42795 13.6719
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