Receptor
PDB id Resolution Class Description Source Keywords
4ZZU 1.44 Å EC: 3.2.1.176 GEOTRICHUM CANDIDUM CEL7A STRUCTURE COMPLEX WITH THIO-LINKED CELLOTETRAOSE AT 1.4A GALACTOMYCES GEOTRICHUM CELLOBIOHYDROLASE THIOCELLOTETRAOSE HYDROLASE
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:801;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
SGC BGC C:1;
 Valid;
 none;
 submit data
358.364 n/a S(C1C...
NAG NAG B:1;
 Invalid;
 none;
 submit data
408.404 n/a O=C(N...
NAG A:704;
A:705;
 Invalid;
Invalid;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
SGC SGC SGC BGC D:1;
 Valid;
 none;
 submit data
n/a n/a
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 BGC; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 SGC BGC 1 1
2 SGC SGC BGC 0.911111 1
3 SGC BGC SGC BGC SGC BGC SGC BGC 0.672131 0.972222
4 MA1 GLC 0.615385 0.971429
5 SSG SGC SSG GLC 0.571429 0.971429
6 YIO GAL 0.568182 0.971429
7 GTM SGC SGC BGC 0.542373 0.921053
8 MA3 SGC SSG SSG BGC 0.542373 0.921053
9 U2A BGC 0.508772 0.921053
10 SGC BGC SGC BGC SGC BGC SGC BGC SGC 0.478873 0.972222
11 Z4R MAN 0.474576 0.921053
12 MGL SGC SGC GLC 0.464789 0.921053
13 QWJ 0.45 0.894737
14 ALL 0.444444 0.8
15 BGC GAL 0.444444 0.8
16 GLC 0.444444 0.8
17 WOO 0.444444 0.8
18 GXL 0.444444 0.8
19 GAL 0.444444 0.8
20 BGC 0.444444 0.8
21 MAN 0.444444 0.8
22 GIV 0.444444 0.8
23 BMA 0.444444 0.8
24 GLA 0.444444 0.8
25 GAL GAL 0.444444 0.8
26 GLC GLC 0.444444 0.8
27 IPT 0.411765 0.789474
28 GTM BGC BGC 0.408451 0.921053
Ligand no: 2; Ligand: SGC SGC SGC BGC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: SGC BGC; Similar ligands found: 41
No: Ligand Similarity coefficient
1 BGC BGC 0.9811
2 ABL 0.9693
3 GCS GCS 0.9649
4 SHG BGC 0.9646
5 BMA BGC 0.9598
6 GLC BGC 0.9514
7 BGC Z9D 0.9437
8 NOY BGC 0.9387
9 GLC GAL 0.9325
10 PA1 GCS 0.9323
11 IDC 0.9299
12 BMA GAL 0.9257
13 9MR 0.9245
14 BMA BMA 0.9231
15 MGL GAL 0.9219
16 IFM BGC 0.9124
17 BGC OXZ 0.9118
18 IFM BMA 0.9060
19 ISX 0.9034
20 LAM 0.9007
21 BEM BEM 0.8935
22 MAN BMA 0.8928
23 FRU GAL 0.8913
24 MVL BMA 0.8902
25 XYP XYP 0.8826
26 BMA MVL 0.8814
27 GAL NGT 0.8793
28 C5Q 0.8771
29 ZT2 0.8707
30 GLO BGC 0.8691
31 MYG 0.8687
32 SNI 0.8662
33 BGC GLA 0.8638
34 NAG GCD 0.8617
35 C3G 0.8611
36 BGC GLC 0.8602
37 NAB 0.8582
38 R75 0.8578
39 B1T 0.8574
40 GS1 GS1 0.8566
41 GWD 0.8536
Ligand no: 2; Ligand: SGC SGC SGC BGC; Similar ligands found: 1
No: Ligand Similarity coefficient
1 SGC SGC SGC BGC 1.0000
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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