Receptor
PDB id Resolution Class Description Source Keywords
2FHF 1.65 Å EC: 3.2.1.41 CRYSTAL STRUCTURE ANALYSIS OF KLEBSIELLA PNEUMONIAE PULLULANASE COMPLEXED WITH MALTOTETRAOSE KLEBSIELLA AEROGENES MULTIPLE DOMAIN BETA-ALPHA-BARREL ALPHA-AMYLASE-FAMILY COMPLEX WITH MALTOTETRAOSE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF PULLULANASE: EVIDENCE FOR PARALLEL 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
358.296 n/a O1C(O...
GLC GLC GLC GLC A:1091;
A:1095;
Valid;
Valid;
none;
none;
submit data
666.579 n/a O(C1O...
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 PULLULANASE COMPLEXED WITH MALTOTETRAOSE KLEBSIELLA AEROGENES MULTIPLE DOMAIN BETA-ALPHA-BARREL ALPHA-AMYLASE-FAMILY COMPLEX WITH MALTOTETRAOSE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF PULLULANASE: EVIDENCE FOR PARALLEL BINDING OF OLIGOSACCHARIDES IN THE ACTIVE SITE J.MOL.BIOL. V. 359 690 2006
Members (5)
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 2FH8 - GLC BGC n/a n/a
4 2FHF - GLC GLC n/a n/a
5 2FHC - GLC GLC n/a n/a
70% Homology Family (5)
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 2FH8 - GLC BGC n/a n/a
4 2FHF - GLC GLC n/a n/a
5 2FHC - GLC GLC n/a n/a
50% Homology Family (5)
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 2FH8 - GLC BGC n/a n/a
4 2FHF - GLC GLC n/a n/a
5 2FHC - GLC GLC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC GLC; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC 1 1
2 BGP 0.423077 0.707317
3 M6D 0.423077 0.707317
4 A6P 0.423077 0.707317
5 BG6 0.423077 0.707317
6 M6P 0.423077 0.707317
7 G6P 0.423077 0.707317
Ligand no: 2; Ligand: GLC GLC GLC GLC; Similar ligands found: 190
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC GLC 1 1
2 M5S 0.833333 1
3 MAN BMA MAN MAN MAN 0.833333 1
4 MAN MAN BMA MAN 0.730159 1
5 MAN MAN MAN MAN 0.730159 1
6 MAN MAN MAN 0.684211 1
7 GLC GLC GLC GLC GLC BGC 0.684211 1
8 GLC GLC GLC 0.684211 1
9 GLC GLC GLC GLC BGC 0.684211 1
10 GAL GAL 0.678571 1
11 GLA BGC 0.678571 1
12 BMA GLA 0.678571 1
13 GLA GLC 0.678571 1
14 MAN BMA 0.678571 1
15 LAK 0.678571 1
16 BGC GLA 0.678571 1
17 GLA BMA 0.678571 1
18 MLB 0.678571 1
19 GLC GLC GLC BGC 0.666667 1
20 M3M 0.631579 1
21 MAN GLC 0.631579 1
22 LB2 0.631579 1
23 MAN MMA MAN 0.630769 0.942857
24 GAL GAL SO4 0.615385 0.702128
25 GLC GLC GLC GLC GLC GLC 0.61194 1
26 MAN MAN MAN BMA MAN 0.589041 1
27 BGC BGC BGC BGC BGC 0.580645 1
28 BGC BGC BGC GLC BGC BGC 0.580645 1
29 BGC BGC BGC ASO BGC BGC ASO 0.580645 1
30 GLC BGC BGC BGC BGC BGC BGC 0.580645 1
31 GLC BGC BGC BGC 0.580645 1
32 BGC BGC BGC 0.580645 1
33 AHR AHR AHR 0.559322 0.857143
34 FUB AHR AHR 0.559322 0.857143
35 MAN MMA 0.557377 0.942857
36 BGC BGC GLC 0.553846 1
37 WZ3 0.547945 0.916667
38 P3M 0.542857 0.767442
39 BMA BMA GLA BMA BMA 0.541667 1
40 FUB AHR 0.534483 0.857143
41 AHR AHR 0.534483 0.857143
42 NAG BMA MAN MAN MAN MAN 0.53012 0.733333
43 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.529412 0.6875
44 1GN ACY GAL ACY 1GN BGC GAL BGC 0.529412 0.6875
45 BMA MAN MAN 0.522388 1
46 MAN H1M MAN 0.513514 0.868421
47 MAN MAN MAN BMA MAN MAN MAN 0.5 0.942857
48 MAN MAN NAG MAN NAG 0.494382 0.6875
49 NAG NAG BMA MAN MAN 0.494382 0.6875
50 NAG MAN GAL MAN MAN NAG GAL 0.494382 0.6875
51 MAN MAN MAN MAN MAN MAN MAN MAN 0.494253 0.846154
52 BMA NGT MAN MAN 0.488372 0.66
53 CGC 0.485294 0.941176
54 BGC BGC XYS BGC 0.481013 0.942857
55 NAG BMA MAN MAN MAN MAN MAN 0.47561 0.868421
56 GLC BGC BGC BGC XYS BGC XYS XYS 0.470588 0.916667
57 GLC BGC BGC XYS BGC XYS XYS 0.463415 0.942857
58 BGC BGC BGC XYS BGC XYS XYS 0.463415 0.942857
59 BGC BGC XYS BGC XYS BGC XYS 0.463415 0.942857
60 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.462366 0.733333
61 GLA GAL GAL 0.457143 1
62 GLA GAL BGC 0.457143 1
63 NAG MAN MAN MAN NAG 0.453488 0.6875
64 RAF 0.453333 0.891892
65 FRU GLC GLA 0.453333 0.891892
66 B2G 0.453125 1
67 BGC BMA 0.453125 1
68 GLA GAL 0.453125 1
69 MAL MAL 0.453125 0.970588
70 GAL BGC 0.453125 1
71 GAL GLC 0.453125 1
72 GLC GAL 0.453125 1
73 BMA BMA 0.453125 1
74 BMA GAL 0.453125 1
75 GLC BGC 0.453125 1
76 N9S 0.453125 1
77 MAB 0.453125 1
78 CBI 0.453125 1
79 LAT 0.453125 1
80 GLA GLA 0.453125 1
81 BGC GLC 0.453125 1
82 CBK 0.453125 1
83 BGC GAL 0.453125 1
84 MAL 0.453125 1
85 LBT 0.453125 1
86 BGC BGC BGC BGC BGC BGC BGC BGC 0.452055 1
87 BGC BGC BGC BGC 0.452055 1
88 GLC GLC GLC GLC GLC GLC GLC GLC 0.447761 1
89 GLC BGC BGC 0.447761 1
90 BGC GLC GLC GLC GLC 0.447761 1
91 BMA MAN BMA 0.447761 1
92 MT7 0.447761 1
93 CEY 0.447761 1
94 GLC BGC BGC BGC BGC 0.447761 1
95 CT3 0.447761 1
96 GLC GAL GAL 0.447761 1
97 MAN BMA BMA BMA BMA 0.447761 1
98 BMA BMA BMA 0.447761 1
99 BMA BMA BMA BMA BMA 0.447761 1
100 CEX 0.447761 1
101 GLC GLC GLC GLC GLC 0.447761 1
102 B4G 0.447761 1
103 GLC BGC BGC BGC BGC BGC 0.447761 1
104 DXI 0.447761 1
105 CTR 0.447761 1
106 MLR 0.447761 1
107 GLC GLC GLC GLC GLC GLC GLC 0.447761 1
108 MAN MAN BMA BMA BMA BMA 0.447761 1
109 GLC GLC BGC 0.447761 1
110 CTT 0.447761 1
111 BGC GLC GLC 0.447761 1
112 BGC GLC GLC GLC 0.447761 1
113 GAL GAL GAL 0.447761 1
114 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.447761 1
115 MAN BMA BMA 0.447761 1
116 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.447761 1
117 GLA GAL GLC 0.447761 1
118 BGC BGC BGC BGC BGC BGC 0.447761 1
119 CE6 0.447761 1
120 CE5 0.447761 1
121 CE8 0.447761 1
122 BGC BGC BGC GLC 0.447761 1
123 BMA BMA MAN 0.447761 0.970588
124 BGC GLC GLC GLC GLC GLC GLC 0.447761 1
125 GLC GLC BGC GLC GLC GLC GLC 0.447761 1
126 MTT 0.447761 1
127 GLC BGC GLC 0.447761 1
128 BMA BMA BMA BMA BMA BMA 0.447761 1
129 GLC GLC XYS XYS 0.447368 0.914286
130 BMA BMA BMA BMA BMA BMA MAN 0.442857 0.970588
131 MAN BMA BMA BMA BMA BMA 0.442857 0.970588
132 GLA EGA 0.441176 0.942857
133 M13 0.439394 0.942857
134 T6P 0.439394 0.767442
135 GAL MBG 0.439394 0.942857
136 MDM 0.439394 0.942857
137 GAL BGC NAG GAL 0.439024 0.733333
138 BGC BGC 0.4375 1
139 2M4 0.4375 1
140 MAN MAN 0.4375 1
141 6PZ ACY ACY BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.435897 0.611111
142 ACY ACY 6PZ BGC GAL 1GN ACY 1GN GAL GAL ACY BGC 0.435897 0.611111
143 M5G 0.435644 0.6875
144 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.434783 0.942857
145 GLC BGC BGC XYS BGC XYS XYS GAL 0.434783 0.942857
146 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.434783 0.942857
147 GAL BGC BGC BGC XYS XYS 0.434783 0.942857
148 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.434783 0.942857
149 WZ5 0.434783 0.702128
150 GLC GLC BGC XYS BGC XYS 0.433735 0.942857
151 6PZ BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.432203 0.611111
152 NGB 0.43038 0.622642
153 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.423529 0.942857
154 BGC BGC BGC XYS BGC BGC 0.423529 0.942857
155 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.423529 0.942857
156 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.422222 0.916667
157 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.422222 0.916667
158 BGC BGC XYS BGC XYS GAL 0.422222 0.916667
159 TRE 0.421053 1
160 GAL BGC BGC XYS 0.419753 0.942857
161 SUC GLA 0.419753 0.891892
162 LAT GLA 0.415385 1
163 MAL EDO 0.414286 0.942857
164 FUC BGC GAL 0.413333 0.970588
165 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.413043 0.825
166 NAG GAL GAL NAG GAL 0.411765 0.6875
167 BMA MAN 0.411765 0.914286
168 MAN MAN MAN GLC 0.407895 1
169 AXR BXY BXY BXX 0.407407 0.789474
170 BGC BGC BGC XYS GAL 0.406977 0.942857
171 RGG 0.40625 0.882353
172 GAL FUC 0.405797 0.941176
173 U63 0.405797 0.891892
174 NAG NAG BMA MAN MAN MAN MAN 0.40566 0.634615
175 4CQ 0.405405 0.970588
176 WZ2 0.405063 0.868421
177 NAG MAN BMA 0.404762 0.733333
178 NAG MAN MAN 0.404762 0.733333
179 KDO MAN MAN MAN MAN MAN 0.403846 0.868421
180 NOJ BGC 0.402778 0.727273
181 DMJ MAN 0.402778 0.727273
182 GLA GAL FUC 0.4 0.970588
183 NAG GAL 0.4 0.733333
184 GLA GLA FUC 0.4 0.970588
185 FUC GAL GLA 0.4 0.970588
186 FUC GLA GLA 0.4 0.970588
187 GAL GAL FUC 0.4 0.970588
188 NGA GAL 0.4 0.733333
189 GAL NAG 0.4 0.733333
190 NOY BGC 0.4 0.75
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2fhf.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2FHF; Ligand: GLC GLC GLC GLC; Similar sites found: 45
This union binding pocket(no: 2) in the query (biounit: 2fhf.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KLL MAL 0.002989 0.41684 1.2512
2 1UKQ GLC ACI G6D GLC 0.0001572 0.4532 1.45773
3 3UER BTU 0.00009769 0.51511 1.67939
4 4S3R 7SA 0.0038 0.41133 1.72414
5 2ZID GLC GLC GLC 0.000003042 0.46939 2.02578
6 4TVD BGC 0.00005936 0.54895 2.21607
7 1QHO ABD 0.00002821 0.49097 2.62391
8 5WZN A2G 0.01279 0.42061 3.125
9 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.0004098 0.45209 3.17195
10 3K8L CEY 0.0004328 0.44752 3.28849
11 3K8L MT7 0.001403 0.40542 3.28849
12 1G94 DAF GLC DAF GLC GLC 0.00001432 0.48779 3.34821
13 2CXG GLC G6D ACI GLC 0.0001334 0.47345 3.35277
14 1UH4 GLC GLC GLC 0.00003467 0.48359 3.61068
15 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.0004218 0.45158 4.14079
16 5BRP PNG 0.001273 0.48012 4.22535
17 4HPH SUC 0.000003101 0.4597 4.47227
18 2GJP BGC GLC DAF GLC GLC GLC DAF 0.001508 0.45169 4.74227
19 3WY2 BGC 0.00001283 0.53171 4.83271
20 2D3N GLC 0.001304 0.43285 5.15464
21 2D3N GLC GLC GLC GLC GLC GLC 0.001496 0.43285 5.15464
22 2D3N GLC GLC GLC GLC 0.0017 0.43285 5.15464
23 1LWJ ACG 0.0000323 0.45784 6.12245
24 2GDV BGC 0.0003048 0.4132 6.15079
25 4W93 3L9 0.00003631 0.49348 6.25
26 1JDC GLC GLC GLC GLC 0.00002767 0.46759 6.75991
27 1UA7 ACI GLD GLC ACI G6D BGC 0.000005059 0.52156 7.34597
28 5CGM MAL 0.01586 0.40785 7.73639
29 3BMW GLC GLC G6D ACI GLC GLC GLC 0.00001858 0.47333 8.19912
30 5DO8 BGC 0.00001299 0.41328 8.46847
31 2GVY GLC GLC 0.00000746 0.4306 8.57741
32 3AXI GLC 0.000008219 0.46245 9.33786
33 1J0I GLC GLC GLC 0.00001461 0.42961 9.52381
34 3EDF CE6 0.0001413 0.44139 10.1498
35 3EDF ACX 0.0001604 0.4341 10.1498
36 1VB9 GLC GLC GLC GLC GLC GLC 0.000018 0.45944 10.5983
37 8CGT TM6 0.0001069 0.45017 11.6959
38 3VM7 GLC 0.0101 0.42506 11.7886
39 5A2B MAL 0.0000005719 0.64202 11.8712
40 1VBO MAN MAN MAN 0.03577 0.40241 14.094
41 2PWG CTS 0.00001628 0.46037 14.7482
42 4E2O ACI G6D GLC ACI G6D BGC 0.000008097 0.54679 15.1982
43 4FE2 ADP 0.01617 0.40744 16.0784
44 1PIG AGL GLC HMC AGL GLC BGC 0.00001571 0.51309 16.7339
45 4UEC MGT 0.009123 0.43412 42.3077
Pocket No.: 3; Query (leader) PDB : 2FHF; Ligand: GLC GLC; Similar sites found: 2
This union binding pocket(no: 3) in the query (biounit: 2fhf.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3K8L CEX 0.00003628 0.43448 3.28849
2 2J44 GLC GLC GLC 0.000001948 0.43271 16.129
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