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Receptor
PDB id Resolution Class Description Source Keywords
2FHF 1.65 Å EC: 3.2.1.41 CRYSTAL STRUCTURE ANALYSIS OF KLEBSIELLA PNEUMONIAE PULLULAN COMPLEXED WITH MALTOTETRAOSE KLEBSIELLA AEROGENES MULTIPLE DOMAIN BETA-ALPHA-BARREL ALPHA-AMYLASE-FAMILY COWITH MALTOTETRAOSE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF PULLULANASE: EVIDENCE FOR PARA BINDING OF OLIGOSACCHARIDES IN THE ACTIVE SITE J.MOL.BIOL. V. 359 690 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:2401;
A:2402;
A:2403;
A:2404;
A:2405;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
GLC GLC A:1099;
Valid;
none;
submit data
342.297 n/a O(CC1...
GLC GLC GLC GLC A:1091;
A:1095;
Valid;
Valid;
none;
none;
submit data
648.564 n/a OCC1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FHF 1.65 Å EC: 3.2.1.41 CRYSTAL STRUCTURE ANALYSIS OF KLEBSIELLA PNEUMONIAE PULLULAN COMPLEXED WITH MALTOTETRAOSE KLEBSIELLA AEROGENES MULTIPLE DOMAIN BETA-ALPHA-BARREL ALPHA-AMYLASE-FAMILY COWITH MALTOTETRAOSE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF PULLULANASE: EVIDENCE FOR PARA BINDING OF OLIGOSACCHARIDES IN THE ACTIVE SITE J.MOL.BIOL. V. 359 690 2006
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2FHB - GLC GLC n/a n/a
2 2FH6 - GLC C6 H12 O6 C([C@@H]1[....
3 5YND - GLC GLC GLC GLC n/a n/a
4 5YNC - GLC GLC GLC GLC GLC GLC GLC n/a n/a
5 5YNA - GLC GLC GLC GLC GLC GLC n/a n/a
6 5YNH - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
7 5YNE - GLC GLC GLC GLC GLC GLC n/a n/a
8 2FH8 - GLC BGC n/a n/a
9 2FHF - GLC GLC n/a n/a
10 2FHC - GLC GLC n/a n/a
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2FHB - GLC GLC n/a n/a
2 2FH6 - GLC C6 H12 O6 C([C@@H]1[....
3 5YND - GLC GLC GLC GLC n/a n/a
4 5YNC - GLC GLC GLC GLC GLC GLC GLC n/a n/a
5 5YNA - GLC GLC GLC GLC GLC GLC n/a n/a
6 5YNH - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
7 5YNE - GLC GLC GLC GLC GLC GLC n/a n/a
8 2FH8 - GLC BGC n/a n/a
9 2FHF - GLC GLC n/a n/a
10 2FHC - GLC GLC n/a n/a
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2FHB - GLC GLC n/a n/a
2 2FH6 - GLC C6 H12 O6 C([C@@H]1[....
3 5YND - GLC GLC GLC GLC n/a n/a
4 5YNC - GLC GLC GLC GLC GLC GLC GLC n/a n/a
5 5YNA - GLC GLC GLC GLC GLC GLC n/a n/a
6 5YNH - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
7 5YNE - GLC GLC GLC GLC GLC GLC n/a n/a
8 2FH8 - GLC BGC n/a n/a
9 2FHF - GLC GLC n/a n/a
10 2FHC - GLC GLC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC GLC; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GLA 1 1
2 GAL GLC 1 1
3 GLA BGC 1 1
4 BGC GLC 1 1
5 GLA GLC 1 1
6 LAK 1 1
7 GAL GAL 1 1
8 GLC BGC 1 1
9 MLB 1 1
10 MAN BMA 1 1
11 MAN MAN 1 1
12 BMA GLA 1 1
13 BMA MAN 1 1
14 GLC GLC 1 1
15 GLA BMA 1 1
16 BMA MAN MAN 0.953488 1
17 GLC GLC GLC GLC GLC BGC 0.953488 1
18 MAN MAN MAN 0.953488 1
19 GLC GLC GLC 0.953488 1
20 GLC GLC GLC GLC BGC 0.953488 1
21 AHR AHR 0.75 0.857143
22 FUB AHR 0.75 0.857143
23 MAN MAN MAN MAN 0.732143 1
24 MAN MAN BMA MAN 0.732143 1
25 AHR AHR AHR AHR AHR AHR 0.702128 0.857143
26 FUB AHR AHR 0.702128 0.857143
27 MAN BMA MAN 0.672727 1
28 MAN MMA 0.66 0.942857
29 GLC GLC GLC BGC 0.633333 1
30 M5S 0.606557 1
31 MAN BMA MAN MAN MAN 0.606557 1
32 MAN MAN MAN BMA MAN 0.575758 1
33 BMA BMA GLA BMA BMA 0.546875 1
34 MAN MMA MAN 0.540984 0.942857
35 MAN MAN MAN MAN MAN MAN MAN 0.535211 1
36 RAF 0.515625 0.891892
37 GIV 0.511628 0.848485
38 GLA 0.511628 0.848485
39 WOO 0.511628 0.848485
40 MAN 0.511628 0.848485
41 GAL 0.511628 0.848485
42 GLC 0.511628 0.848485
43 BGC 0.511628 0.848485
44 GXL 0.511628 0.848485
45 BMA 0.511628 0.848485
46 ALL 0.511628 0.848485
47 STW 0.507692 0.891892
48 MAN MAN MAN BMA MAN MAN MAN 0.5 0.942857
49 BMA MAN MAN MAN MAN 0.485294 1
50 NGB 0.485294 0.622642
51 4CQ 0.483871 0.970588
52 WZ2 0.477612 0.868421
53 LBT 0.472727 1
54 N9S 0.472727 1
55 CBI 0.472727 1
56 MAB 0.472727 1
57 LAT 0.472727 1
58 CBK 0.472727 1
59 B2G 0.472727 1
60 BGC BMA 0.472727 1
61 GLC GAL 0.472727 1
62 GLA GLA 0.472727 1
63 BMA GAL 0.472727 1
64 GLA GAL 0.472727 1
65 MAL 0.472727 1
66 GAL BGC 0.472727 1
67 BGC GAL 0.472727 1
68 NAG MAN MAN 0.472222 0.733333
69 RGG 0.471698 0.882353
70 SUC GLA 0.471429 0.891892
71 DMJ MAN 0.466667 0.695652
72 NOJ BGC 0.466667 0.695652
73 WZ3 0.463768 0.916667
74 DEG 0.462963 0.769231
75 IFM MAN 0.459016 0.711111
76 EMZ 0.458333 0.783784
77 M6P 0.45098 0.674419
78 G6P 0.45098 0.674419
79 BG6 0.45098 0.674419
80 M6D 0.45098 0.674419
81 A6P 0.45098 0.674419
82 BGP 0.45098 0.674419
83 AHR AHR AHR 0.45 0.805556
84 EBG 0.446429 0.837838
85 M3M 0.446429 1
86 LB2 0.446429 1
87 NGR 0.446429 1
88 EBQ 0.446429 0.789474
89 MAN GLC 0.446429 1
90 MT7 0.440678 1
91 MAN BMA BMA BMA BMA BMA 0.440678 1
92 DXI 0.440678 1
93 GLC GAL GAL 0.440678 1
94 BGC BGC BGC BGC 0.440678 1
95 GLC BGC BGC BGC BGC BGC 0.440678 1
96 GLC BGC GLC 0.440678 1
97 CEX 0.440678 1
98 GLC BGC BGC BGC BGC 0.440678 1
99 BGC GLC GLC GLC GLC GLC GLC 0.440678 1
100 MLR 0.440678 1
101 BGC BGC BGC BGC BGC 0.440678 1
102 CE5 0.440678 1
103 MAN BMA BMA BMA BMA 0.440678 1
104 BMA BMA BMA BMA BMA 0.440678 1
105 MTT 0.440678 1
106 MAN MAN BMA BMA BMA BMA 0.440678 1
107 GLC GLC GLC GLC GLC 0.440678 1
108 BGC GLC GLC 0.440678 1
109 BMA MAN BMA 0.440678 1
110 BGC GLC GLC GLC 0.440678 1
111 GLA GAL GLC 0.440678 1
112 CT3 0.440678 1
113 BGC BGC BGC 0.440678 1
114 BGC BGC GLC 0.440678 1
115 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.440678 1
116 CTR 0.440678 1
117 CEY 0.440678 1
118 GLC BGC BGC 0.440678 1
119 GLA GAL BGC 0.440678 1
120 BMA BMA BMA BMA BMA BMA 0.440678 1
121 GLC GLC BGC 0.440678 1
122 CTT 0.440678 1
123 BGC BGC BGC BGC BGC BGC 0.440678 1
124 BGC BGC BGC GLC 0.440678 1
125 MAN BMA BMA 0.440678 1
126 B4G 0.440678 1
127 GAL GAL GAL 0.440678 1
128 BGC GLC GLC GLC GLC 0.440678 1
129 CE8 0.440678 1
130 BMA BMA BMA 0.440678 1
131 GLC BGC BGC BGC 0.440678 1
132 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.440678 1
133 CE6 0.440678 1
134 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.439024 0.6875
135 1GN ACY GAL ACY 1GN BGC GAL BGC 0.439024 0.6875
136 JZR 0.438596 0.714286
137 BHG 0.438596 0.714286
138 GLC HEX 0.438596 0.714286
139 TRE 0.4375 1
140 BMA Z4Y NAG 0.435897 0.717391
141 B7G 0.431034 0.738095
142 KGM 0.431034 0.738095
143 2M4 0.428571 1
144 MBG 0.428571 0.857143
145 MMA 0.428571 0.857143
146 GYP 0.428571 0.857143
147 AMG 0.428571 0.857143
148 GAL GAL SO4 0.424242 0.66
149 BOG 0.423729 0.738095
150 BNG 0.423729 0.738095
151 HSJ 0.423729 0.738095
152 M1P 0.423077 0.697674
153 XGP 0.423077 0.697674
154 G1P 0.423077 0.697674
155 GL1 0.423077 0.697674
156 BGC BGC XYS BGC 0.418919 0.942857
157 GAL FUC 0.416667 0.941176
158 SER MAN 0.416667 0.72093
159 XYT 0.415385 0.767442
160 BQZ 0.415094 0.909091
161 6SA 0.414894 0.733333
162 GAL BGC NAG GAL 0.413333 0.733333
163 GAL BGC BGC XYS 0.410959 0.942857
164 BGC BGC BGC GLC BGC BGC 0.409836 1
165 GLC BGC BGC BGC BGC BGC BGC 0.409836 1
166 GLA EGA 0.409836 0.942857
167 DGD 0.409639 0.733333
168 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.409091 0.733333
169 NAG NAG BMA MAN MAN 0.406977 0.6875
170 T6P 0.40678 0.767442
171 GLA GAL GAL 0.40625 1
172 IAB 0.404494 0.733333
173 MAN MAN BMA 0.403226 1
174 BMA BMA MAN 0.403226 1
175 GLC BGC BGC XYS BGC XYS XYS 0.402597 0.942857
176 BGC BGC BGC XYS BGC XYS XYS 0.402597 0.942857
177 BGC BGC XYS BGC XYS BGC XYS 0.402597 0.942857
178 BMA MAN MAN MAN 0.4 1
Ligand no: 2; Ligand: GLC GLC GLC GLC; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC GLC 1 1
2 RCD 0.510638 0.939394
3 BCD 0.510638 0.939394
4 GLC GLC GLC GLC GLC GLC 0.510638 0.939394
5 GLC GLC GLC GLC GLC GLC GLC 0.510638 0.939394
6 GLC GLC GLC GLC GLC GLC GLC GLC 0.510638 0.939394
7 ACX 0.510638 0.939394
8 4PW 0.5 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FHF; Ligand: GLC GLC GLC GLC; Similar sites found with APoc: 61
This union binding pocket(no: 1) in the query (biounit: 2fhf.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3KLL MAL 1.2512
2 1ESW ACR 1.4
3 1UKQ GLC ACI G6D GLC 1.45773
4 3UER TUR 1.67939
5 3UER BTU 1.67939
6 4S3R 7SA 1.72414
7 2ZID GLC GLC GLC 2.02578
8 4TVD BGC 2.21607
9 5ZCE MTT 2.34234
10 1GJW MAL 2.35479
11 5WCZ NOJ 2.55973
12 4CSD MFU 2.57353
13 1QHO ABD 2.62391
14 6IS0 M7G 2.82258
15 2V58 LZJ 2.89532
16 5WZN A2G 3.125
17 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 3.17195
18 6BS6 GLC GLC GLC GLC GLC GLC GLC 3.28358
19 6BS6 GLC GLC GLC GLC 3.28358
20 1G94 DAF GLC DAF GLC GLC 3.34821
21 2CXG GLC G6D ACI GLC 3.35277
22 6A0J GLC GLC GLC GLC 3.60934
23 1UH4 GLC GLC GLC 3.61068
24 3CZG GLC 3.72671
25 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 4.14079
26 5BRP PNG 4.22535
27 4HPH SUC 4.47227
28 3GBE NOJ 4.48029
29 4UMJ BFQ 4.72973
30 2GJP BGC GLC DAF GLC GLC GLC DAF 4.74227
31 3WY2 BGC 4.83271
32 2D3N GLC 5.15464
33 2D3N GLC GLC GLC GLC GLC GLC 5.15464
34 2D3N GLC GLC GLC GLC 5.15464
35 1JZN BGC GAL 5.18518
36 1LWJ ACG 6.12245
37 2GDV BGC 6.15079
38 4W93 3L9 6.25
39 1JDC GLC GLC GLC GLC 6.75991
40 1UA7 ACI GLD GLC ACI G6D BGC 7.34597
41 5CGM MAL 7.73639
42 3BMW GLC GLC G6D ACI GLC GLC GLC 8.19912
43 5DO8 BGC 8.46847
44 1JG9 GLC 8.59873
45 3AXI GLC 9.33786
46 1J0I GLC GLC GLC 9.52381
47 3EDF ACX 10.1498
48 3EDF CE6 10.1498
49 1VB9 GLC GLC GLC GLC GLC GLC 10.5983
50 8CGT TM6 11.6959
51 3VM7 GLC 11.7886
52 5A2B MAL 11.8712
53 6FBZ MGP 13.5802
54 1VBO MAN MAN MAN 14.094
55 2PWG CTS 14.7482
56 1IG3 VIB 14.8289
57 4E2O ACI G6D GLC ACI G6D BGC 15.1982
58 4FE2 ADP 16.0784
59 1PIG AGL GLC HMC AGL GLC BGC 16.7339
60 3FAX BGC GLC GLC 32.9533
61 4UEC MGT 42.3077
Pocket No.: 2; Query (leader) PDB : 2FHF; Ligand: GLC GLC GLC GLC; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 2fhf.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1BRW URA 4.15704
2 1XVB BHL 6.47059
3 5ABX MGP 9.7561
4 5NM7 GLY 16.5414
Pocket No.: 3; Query (leader) PDB : 2FHF; Ligand: GLC GLC; Similar sites found with APoc: 5
This union binding pocket(no: 3) in the query (biounit: 2fhf.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 6BS6 GLC GLC GLC 3.28358
2 2JAJ D20 5.53633
3 6APF CIT 6.76157
4 2C3H GLC GLC 8.16327
5 2J44 GLC GLC GLC 16.129
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