Receptor
PDB id Resolution Class Description Source Keywords
4AMW 1.9 Å EC: 4.2.2.13 CRYSTAL STRUCTURE OF THE GRACILARIOPSIS LEMANEIFORMIS ALPHA- 1,4-GLUCAN LYASE COVALENT INTERMEDIATE COMPLEX WITH 5- F LUORO-IDOSYL-FLUORIDE GRACILARIOPSIS LEMANEIFORMIS LYASE ANHYDROFRUCTOSE PATHWAY GLYCOSIDE HYDROLASE FAMILY 3SECONDARY CARBOHYDRATE BINDING SITE
Ref.: CRYSTAL STRUCTURE OF ALPHA-1,4-GLUCAN LYASE, A UNIQ GLYCOSIDE HYDROLASE FAMILY MEMBER WITH A NOVEL CATA MECHANISM. J.BIOL.CHEM. V. 288 26764 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1041;
A:1043;
D:1039;
B:1040;
A:1040;
A:1042;
D:1040;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
B9D C:1039;
B:1039;
A:1039;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
198.146 C6 H11 F O6 C([C@...
5DI D:1041;
Valid;
none;
submit data
180.131 C6 H9 F O5 C1C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AMW 1.9 Å EC: 4.2.2.13 CRYSTAL STRUCTURE OF THE GRACILARIOPSIS LEMANEIFORMIS ALPHA- 1,4-GLUCAN LYASE COVALENT INTERMEDIATE COMPLEX WITH 5- F LUORO-IDOSYL-FLUORIDE GRACILARIOPSIS LEMANEIFORMIS LYASE ANHYDROFRUCTOSE PATHWAY GLYCOSIDE HYDROLASE FAMILY 3SECONDARY CARBOHYDRATE BINDING SITE
Ref.: CRYSTAL STRUCTURE OF ALPHA-1,4-GLUCAN LYASE, A UNIQ GLYCOSIDE HYDROLASE FAMILY MEMBER WITH A NOVEL CATA MECHANISM. J.BIOL.CHEM. V. 288 26764 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AMX - AFR C6 H9 F O5 C1C(=O)[C@....
2 4AMW - 5DI C6 H9 F O5 C1C(=O)[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AMX - AFR C6 H9 F O5 C1C(=O)[C@....
2 4AMW - 5DI C6 H9 F O5 C1C(=O)[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AMX - AFR C6 H9 F O5 C1C(=O)[C@....
2 4AMW - 5DI C6 H9 F O5 C1C(=O)[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5DI; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AFR 1 1
2 5DI 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AMW; Ligand: 5DI; Similar sites found: 63
This union binding pocket(no: 1) in the query (biounit: 4amw.bio4) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KF6 FAD 0.03708 0.40911 0.97371
2 5KF6 TFB 0.03708 0.40911 0.97371
3 3HAZ FAD 0.02648 0.41568 1.2987
4 4NZF ARB 0.003234 0.42887 1.5625
5 4O8A FAD 0.02738 0.41435 1.60116
6 1UAS GLA 0.003639 0.42988 1.65746
7 1TIW FAD 0.03047 0.41904 1.82724
8 1TIW TFB 0.03047 0.41904 1.82724
9 3FHQ BMA NGT MAN MAN 0.02181 0.40153 1.93237
10 4H8N NDP 0.03904 0.40663 1.93548
11 3A23 GAL 0.003646 0.42824 2.11726
12 1KTC NGA 0.01183 0.40178 2.22222
13 4NMC 2OP 0.0209 0.42639 2.38806
14 4NMC FAD 0.02177 0.42639 2.38806
15 1REQ DCA 0.03568 0.4178 2.51177
16 5M12 7D0 0.002356 0.4076 2.6087
17 4IJR NDP 0.02655 0.41154 2.61628
18 3TKY N7I 0.011 0.41019 2.71739
19 3H55 GLA 0.006557 0.4225 3
20 1AJ0 SAN 0.0273 0.40136 3.19149
21 5D6T NGA 0.0004664 0.45891 3.30882
22 1QPR PPC 0.01143 0.42216 4.22535
23 2ADA HPR 0.02431 0.40086 4.26136
24 4NBU NAI 0.04571 0.40283 4.4
25 2C9O ADP 0.02829 0.40161 4.60526
26 1D6H COA 0.01621 0.43835 4.90956
27 1S16 ANP 0.03457 0.40089 5.12821
28 1Y0G 8PP 0.01704 0.43667 5.2356
29 1YNH SUO 0.03667 0.40101 5.8952
30 1L1Q 9DA 0.01945 0.40977 5.91398
31 4ER2 IVA VAL VAL STA ALA STA 0.03699 0.4156 6.06061
32 3VKC FPQ 0.01834 0.41138 6.29371
33 1M3U KPL 0.01326 0.40249 6.43939
34 3S5Y DGJ 0.005924 0.42558 6.78392
35 3H7R NAP 0.03974 0.40353 6.94864
36 4FHT DHB 0.006273 0.41421 7.00637
37 3PG7 PTY 0.04059 0.40437 7.03125
38 4M73 M72 0.041 0.41213 7.12166
39 2JAJ D20 0.01755 0.41072 7.26644
40 1LBF 137 0.02796 0.40855 7.28745
41 4P5Z Q7M 0.02305 0.42499 7.75623
42 1Z0N BCD 0.002161 0.40294 8.33333
43 3H7U NAP 0.03934 0.40334 8.65672
44 2TPS TPS 0.02159 0.41407 9.69163
45 4YEF 4CQ 0.0004918 0.40011 10.1124
46 5X7Q BGC 0.000001244 0.68078 11.1003
47 5F7U GLC GLC GLC 0.000008135 0.4791 11.295
48 5I0F GLC GLC 0.000008639 0.45902 11.5962
49 3AMN CBK 0.00611 0.44113 12.4528
50 1ZBQ NAD 0.01152 0.4377 12.5382
51 4JNJ BTN 0.02039 0.40074 13.0435
52 2XVL PXN 0.002105 0.42629 13.1373
53 5AEE NSQ 0.00006587 0.44953 15.0146
54 3EW2 BTN 0.01444 0.40134 18.5185
55 3LPP KTL 0.0000000006923 0.78697 20.0445
56 2F2H XTG 0.0000004932 0.65222 21.0867
57 3L4U DSK 0.0000000007494 0.80086 22.9714
58 5DKY NOJ 0.000000001692 0.58408 24.0799
59 4B9Z ACR 0.000000003522 0.57668 26.4382
60 3WEO ACR GLC GLC GLC GLC 0.000000001017 0.80387 28.5871
61 5HJO XD3 0.0000000005978 0.77685 33.7223
62 5H9O GLC 0.0000000005787 0.65391 33.7223
63 3MKK GLC BGC 0.000000000061 0.82846 38.5886
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