Receptor
PDB id Resolution Class Description Source Keywords
1G9H 1.8 Å EC: 3.2.1.1 TERNARY COMPLEX BETWEEN PSYCHROPHILIC ALPHA-AMYLASE, COMII (PSEUDO TRI-SACCHARIDE FROM BAYER) AND TRIS (2-AMINO-2- H YDROXYMETHYL-PROPANE-1,3-DIOL) PSEUDOALTEROMONAS HALOPLANKTIS ALPHA-BETA 8 BARREL 3 DOMAIN STRUCTURE HYDROLASE
Ref.: CRYSTALLOGRAPHIC EVIDENCE OF A TRANSGLYCOSYLATION REACTION: TERNARY COMPLEXES OF A PSYCHROPHILIC ALPHA-AMYLASE. BIOCHEMISTRY V. 41 4273 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:800;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:900;
Invalid;
none;
submit data
35.453 Cl [Cl-]
DAF BGC A:600;
Valid;
none;
submit data
486.491 n/a O(C1O...
TRS A:700;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1G94 1.74 Å EC: 3.2.1.1 CRYSTAL STRUCTURE ANALYSIS OF THE TERNARY COMPLEX BETWEEN PSYCHROPHILIC ALPHA AMYLASE FROM PSEUDOALTEROMONAS H ALOPLANCTIS IN COMPLEX WITH A HEPTA-SACCHARIDE AND A TRIS MO LECULE PSEUDOALTEROMONAS HALOPLANKTIS BETA-ALPHA-8-BARREL 3 DOMAIN STRUCTURE HYDROLASE
Ref.: CRYSTALLOGRAPHIC EVIDENCE OF A TRANSGLYCOSYLATION REACTION: TERNARY COMPLEXES OF A PSYCHROPHILIC ALPHA-AMYLASE. BIOCHEMISTRY V. 41 4273 2002
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1G94 - DAF GLC DAF GLC GLC n/a n/a
2 1KXH - ACR C25 H43 N O18 C[C@@H]1[C....
3 1G9H - DAF BGC n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1G94 - DAF GLC DAF GLC GLC n/a n/a
2 1KXH - ACR C25 H43 N O18 C[C@@H]1[C....
3 1G9H - DAF BGC n/a n/a
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3OLE Ki = 0.0147 uM ACI G6D GLC ACI G6D GLC GLC n/a n/a
2 5EMY - 5QP C13 H24 O10 C1[C@H]([C....
3 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 C[C@@H]1[C....
4 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C([C@@H]1[....
5 3OLD Ki = 1.25 uM GLC GLC ACI G6D GLC GLC n/a n/a
6 1XH0 - AAO C37 H63 N O28 C[C@@H]1[C....
7 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 C[C@@H]1[C....
8 3CPU - GLC GLC n/a n/a
9 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 CO[C@@H]1[....
10 1XH2 - ARE C31 H53 N O23 C[C@@H]1[C....
11 3OLG Ki = 0.0143 uM HSD G6D GLC HSD G6D GLC BGC n/a n/a
12 3BAY - ARE C31 H53 N O23 C[C@@H]1[C....
13 1Z32 - AGL GLC HMC n/a n/a
14 3DHP - GLC AGL GLC HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - MAL C12 H22 O11 C([C@@H]1[....
17 3OLI Ki = 0.0416 uM HSD G6D GLC HSD G6D GLC GLC n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - IAB C25 H43 N O18 C[C@@H]1[C....
20 4W93 Ki = 8 nM 3L9 C53 H64 O33 C[C@H]1[C@....
21 1CPU - GLC GLC AGL HMC GLC n/a n/a
22 1XCW - 3SA C19 H33 N O13 C[C@@H]1[C....
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
26 1NM9 - HMC AGL GLC n/a n/a
27 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
28 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
29 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
30 1OSE - BGC C6 H12 O6 C([C@@H]1[....
31 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
32 1HX0 - GLC AC1 GLC AC1 n/a n/a
33 1WO2 - GLC BGC n/a n/a
34 1JFH Ki = 9 mM GLC MA1 n/a n/a
35 3L2L - GLC GLC GLC GLC n/a n/a
36 1UA3 - MAL C12 H22 O11 C([C@@H]1[....
37 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
38 1PPI Ki = 9.7 uM GLC GLC DAF BGC n/a n/a
39 1PIG ic50 = 0.7 nM AGL GLC HMC AGL GLC BGC n/a n/a
40 1G94 - DAF GLC DAF GLC GLC n/a n/a
41 1KXH - ACR C25 H43 N O18 C[C@@H]1[C....
42 1G9H - DAF BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAF BGC; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 DAF BGC 1 1
2 DAF GLC 1 1
3 ACI GLD GLC GAL 0.928571 1
4 DAF BGC GLC 0.928571 1
5 DAF GLC GLC 0.928571 1
6 BGC GLC AC1 GLC GLC GLC AC1 0.844156 0.954545
7 ACI GLD GLC ACI G6D BGC 0.844156 0.954545
8 ACI G6D GLC ACI G6D BGC 0.844156 0.954545
9 DAF GLC DAF GLC GLC 0.844156 0.954545
10 AC1 GLC AC1 BGC 0.844156 0.954545
11 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.844156 0.954545
12 GLC G6D ACI GLC 0.746835 1
13 GLC ACI G6D BGC 0.746835 1
14 GLC G6D ADH GLC 0.746835 1
15 GLC ACI GLD GLC 0.746835 1
16 GLC GLC G6D ACI GLC GLC GLC 0.710843 1
17 BGC GLC DAF GLC GLC GLC DAF 0.597938 0.875
18 ACR GLC GLC GLC GLC 0.522222 0.891304
19 ACR GLC 0.522222 0.891304
20 GLC ACI G6D GLC 0.494737 0.891304
21 GLC ACI GLD GAL 0.494737 0.891304
22 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.489796 0.833333
23 GAC 0.483516 0.931818
24 TXT 0.483516 0.931818
25 LAT FUC 0.481481 0.809524
26 BGC GAL FUC 0.481481 0.809524
27 FUC GAL GLC 0.481481 0.809524
28 FUC LAT 0.481481 0.809524
29 GLC GAL FUC 0.481481 0.809524
30 GLC GLC DAF BGC 0.474747 0.891304
31 GLC GLC ACI G6D GLC GLC 0.474747 0.891304
32 GLC GLC AGL HMC GLC 0.474747 0.891304
33 ACR GLC GLC GLC 0.474747 0.891304
34 HSD G6D GLC HSD G6D GLC BGC 0.47 0.854167
35 HSD G6D GLC HSD G6D GLC GLC 0.47 0.854167
36 ACI G6D GLC ACI G6D GLC GLC 0.47 0.854167
37 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.47 0.854167
38 GAL GLC 0.458333 0.785714
39 LBT 0.458333 0.785714
40 LAT 0.458333 0.785714
41 BGC GLC 0.458333 0.785714
42 BGC GAL 0.458333 0.785714
43 GLA GLA 0.458333 0.785714
44 CBI 0.458333 0.785714
45 GLC GAL 0.458333 0.785714
46 BMA BMA 0.458333 0.785714
47 GLA GAL 0.458333 0.785714
48 MAB 0.458333 0.785714
49 CBK 0.458333 0.785714
50 GAL BGC 0.458333 0.785714
51 B2G 0.458333 0.785714
52 N9S 0.458333 0.785714
53 MAL 0.458333 0.785714
54 MAL MAL 0.458333 0.767442
55 BGC BMA 0.458333 0.785714
56 BMA GAL 0.458333 0.785714
57 GLC BGC 0.458333 0.785714
58 AGL GLC HMC AGL GLC BGC 0.442308 0.833333
59 BGC GLC GLC GLC GLC GLC GLC 0.434211 0.785714
60 B4G 0.434211 0.785714
61 BMA MAN BMA 0.434211 0.785714
62 BMA BMA BMA BMA BMA 0.434211 0.785714
63 GLA GAL GLC 0.434211 0.785714
64 GLC BGC BGC BGC BGC BGC 0.434211 0.785714
65 CTT 0.434211 0.785714
66 MTT 0.434211 0.785714
67 GAL GAL GAL 0.434211 0.785714
68 CEX 0.434211 0.785714
69 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.434211 0.785714
70 BGC GLC GLC 0.434211 0.785714
71 BGC GLC GLC GLC GLC 0.434211 0.785714
72 MAN MAN BMA BMA BMA BMA 0.434211 0.785714
73 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.434211 0.785714
74 GLC GAL GAL 0.434211 0.785714
75 BGC BGC BGC BGC BGC BGC 0.434211 0.785714
76 MAN BMA BMA BMA BMA 0.434211 0.785714
77 GLC GLC GLC GLC GLC GLC GLC 0.434211 0.785714
78 CE6 0.434211 0.785714
79 CE5 0.434211 0.785714
80 GLC GLC BGC 0.434211 0.785714
81 DXI 0.434211 0.785714
82 BGC GLC GLC GLC 0.434211 0.785714
83 GLC GLC GLC GLC GLC 0.434211 0.785714
84 GLC GLC GLC GLC GLC GLC GLC GLC 0.434211 0.785714
85 GLC BGC GLC 0.434211 0.785714
86 MLR 0.434211 0.785714
87 GLC BGC BGC 0.434211 0.785714
88 CT3 0.434211 0.785714
89 CEY 0.434211 0.785714
90 MAN BMA BMA 0.434211 0.785714
91 GLC GLC BGC GLC GLC GLC GLC 0.434211 0.785714
92 CE8 0.434211 0.785714
93 BMA BMA BMA BMA BMA BMA 0.434211 0.785714
94 CTR 0.434211 0.785714
95 GLC BGC BGC BGC BGC 0.434211 0.785714
96 MT7 0.434211 0.785714
97 BGC BGC BGC GLC 0.434211 0.785714
98 BMA BMA BMA 0.434211 0.785714
99 DEL 0.428571 0.767442
100 GLA GAL BGC 0.425 0.785714
101 GLA GAL GAL 0.425 0.785714
102 BGC GLA GAL FUC 0.422222 0.809524
103 MAN BMA BMA BMA BMA BMA 0.4125 0.767442
104 BMA BMA BMA BMA BMA BMA MAN 0.4125 0.767442
105 FUC GAL NAG GAL BGC 0.411765 0.833333
106 BGC BGC BGC BGC BGC BGC BGC BGC 0.404762 0.785714
107 BGC BGC BGC BGC 0.404762 0.785714
108 3SA 0.4 0.851064
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G94; Ligand: DAF GLC DAF GLC GLC; Similar sites found: 42
This union binding pocket(no: 1) in the query (biounit: 1g94.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QXO EPS 0.03258 0.40238 1.80412
2 3WY2 BGC 0.000006964 0.53906 2.00893
3 2GDV BGC 0.00001466 0.47188 2.00893
4 4HPH SUC 0.00001641 0.45565 2.23214
5 3GBE NOJ 0.0000262 0.4062 2.23214
6 3UER BTU 0.000002438 0.58815 2.67857
7 3KLL MAL 0.00002555 0.51037 2.67857
8 5CGM MAL 0.001921 0.44909 2.67857
9 4K7O EKZ 0.01272 0.42236 2.97619
10 2FHF GLC GLC GLC GLC 0.00001432 0.48779 3.34821
11 3EDF ACX 0.000003163 0.51193 4.01786
12 3EDF CE6 0.000004593 0.51193 4.01786
13 4S3R 7SA 0.00109 0.44005 4.01786
14 5FJJ MAN 0.02166 0.42374 4.01786
15 5JBE GLC GLC GLC GLC GLC 0.0001524 0.40387 4.01786
16 1J0I GLC GLC GLC 0.00001091 0.56449 4.24107
17 3QM1 ZYC 0.01276 0.40949 4.5283
18 4XCP PLM 0.02461 0.40932 4.70588
19 5CQG 55C 0.008088 0.43856 5.13393
20 2Z9I GLY ALA THR VAL 0.02018 0.41741 5.55556
21 3AXI GLC 0.00005382 0.5055 6.02679
22 2PWG CTS 0.00008445 0.4506 6.02679
23 4TVD BGC 0.000001201 0.64499 6.47321
24 4Y9T PA1 0.01721 0.41667 6.93642
25 3K8L CEY 0.00001398 0.50435 10.0446
26 3K8L MT7 0.00001651 0.46447 10.0446
27 5BRP PNG 0.001606 0.47221 10.9375
28 1LWJ ACG 0.000001793 0.51931 13.6054
29 3VM7 GLC 0.0000002002 0.69722 15.4018
30 5N8V KZZ 0.007505 0.42938 15.942
31 2D3N GLC GLC GLC GLC 0.000001868 0.56677 16.7411
32 2D3N GLC 0.000001309 0.56677 16.7411
33 2D3N GLC GLC GLC GLC GLC GLC 0.000001672 0.56563 16.7411
34 2YMZ LAT 0.02022 0.40131 16.9231
35 2ZID GLC GLC GLC 0.00002682 0.45624 16.9643
36 1JDC GLC GLC GLC GLC 0.000009585 0.49874 23.5431
37 1VB9 GLC GLC GLC GLC GLC GLC 0.00001081 0.48479 26.3393
38 1UKQ GLC ACI G6D GLC 0.0000001522 0.58656 28.7946
39 2CXG GLC G6D ACI GLC 0.0000001592 0.49814 29.2411
40 1QHO ABD 0.0000001644 0.59248 38.3929
41 8CGT TM6 0.00000008699 0.58629 39.7321
42 3BMW GLC GLC G6D ACI GLC GLC GLC 0.00000006998 0.58197 42.6339
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