Receptor
PDB id Resolution Class Description Source Keywords
2BKV 1.5 Å EC: 3.5.99.6 STRUCTURE AND KINETICS OF A MONOMERIC GLUCOSAMINE-6- PHOSPHATE DEAMINASE: MISSING LINK OF THE NAGB SUPERFAMILY BACILLUS SUBTILIS HYDROLASE SUBSTRATE INHIBITION FRUCTOSE-6-PHOSPHATE
Ref.: STRUCTURE AND KINETICS OF A MONOMERIC GLUCOSAMINE 6-PHOSPHATE DEAMINASE: MISSING LINK OF THE NAGB SUPERFAMILY J.BIOL.CHEM. V. 280 19649 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGA A:1242;
B:1243;
Valid;
Valid;
none;
none;
submit data
156.031 C2 H5 O6 P C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BKX 1.4 Å EC: 3.5.99.6 STRUCTURE AND KINETICS OF A MONOMERIC GLUCOSAMINE-6- PHOSPHATE DEAMINASE: MISSING LINK OF THE NAGB SUPERFAMILY BACILLUS SUBTILIS HYDROLASE SUBSTRATE INHIBITION FRUCTOSE-6-PHOSPHATE
Ref.: STRUCTURE AND KINETICS OF A MONOMERIC GLUCOSAMINE 6-PHOSPHATE DEAMINASE: MISSING LINK OF THE NAGB SUPERFAMILY? J.BIOL.CHEM. V. 280 19649 2005
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2BKX - F6R C6 H13 O9 P C([C@H]([C....
2 2BKV - PGA C2 H5 O6 P C(C(=O)O)O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2BKX - F6R C6 H13 O9 P C([C@H]([C....
2 2BKV - PGA C2 H5 O6 P C(C(=O)O)O....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2BKX - F6R C6 H13 O9 P C([C@H]([C....
2 2BKV - PGA C2 H5 O6 P C(C(=O)O)O....
3 1HOR - AGP C6 H16 N O8 P C([C@@H]([....
4 1FRZ - 16G C8 H16 N O9 P CC(=O)N[C@....
5 1FQO - F6R C6 H13 O9 P C([C@H]([C....
6 1HOT - 16G C8 H16 N O9 P CC(=O)N[C@....
7 1FS5 - TLA C4 H6 O6 [C@@H]([C@....
8 1NE7 - AGP C6 H16 N O8 P C([C@@H]([....
9 2RI1 - GLP C6 H14 N O8 P C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PGA; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PGA 1 1
2 HPV 0.555556 0.903226
3 13P 0.5 0.818182
4 PGH 0.482759 0.651163
5 3PG 0.433333 0.90625
6 3PP 0.423077 0.866667
7 EFS 0.416667 0.741935
8 PAE 0.416667 0.806452
9 SEP 0.40625 0.710526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BKX; Ligand: F6R; Similar sites found: 192
This union binding pocket(no: 1) in the query (biounit: 2bkx.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JCB ADP 0.01262 0.40103 None
2 2J9C ATP 0.01873 0.40076 None
3 3B9Q MLI 0.02089 0.41437 0.826446
4 3TWO NDP 0.02057 0.40957 0.826446
5 2BUP ATP 0.01298 0.4054 1.65289
6 2BUP ADP 0.01298 0.4054 1.65289
7 3B1F NAD 0.01345 0.40309 1.65289
8 1F06 NDP 0.02276 0.40302 1.65289
9 3AB1 FAD 0.005478 0.44318 2.06612
10 2GZ3 NAP 0.02327 0.41835 2.06612
11 1D1T NAD 0.01512 0.41287 2.06612
12 4D7E FAD 0.02143 0.40971 2.06612
13 1LLU NAD 0.02058 0.40851 2.06612
14 5EOW FAD 0.02424 0.405 2.06612
15 3WGT FAD 0.01716 0.42435 2.47934
16 3WGT QSC 0.01777 0.42435 2.47934
17 2Q7V FAD 0.02183 0.41403 2.47934
18 5TA6 79D 0.01451 0.40744 2.47934
19 2BRY FAD 0.02084 0.40716 2.47934
20 1NYT NAP 0.01803 0.40155 2.47934
21 5VKT NAP 0.00947 0.42031 2.48619
22 3EFS BTN 0.005022 0.41768 2.57511
23 2W5P CL8 0.0005657 0.40296 2.68456
24 4BV6 FAD 0.005623 0.4436 2.89256
25 4ZCC FAD 0.009929 0.43884 2.89256
26 4ZCC NAI 0.009929 0.43884 2.89256
27 1I8T FAD 0.007453 0.43552 2.89256
28 4C3Y FAD 0.01535 0.42173 2.89256
29 1E1M NAP 0.02425 0.42033 2.89256
30 1E1M FAD 0.02425 0.42033 2.89256
31 4K28 NAD 0.007483 0.41974 2.89256
32 3GD4 FAD 0.0286 0.41927 2.89256
33 3GD4 NAD 0.04957 0.41441 2.89256
34 1RYD NDP 0.01837 0.41404 2.89256
35 5H81 NAP 0.009193 0.41085 2.89256
36 1H6C NDP 0.02241 0.40973 2.89256
37 5JWC FAD 0.02203 0.4081 2.89256
38 2ZJ1 NAD 0.04137 0.40688 2.89256
39 3MJE NDP 0.01999 0.40459 2.89256
40 3WE0 FAD 0.04006 0.40233 2.89256
41 1YS4 NAP 0.01414 0.40208 2.89256
42 4JK3 NAD 0.01903 0.4018 2.89256
43 1O8B ABF 0.0007246 0.46561 3.19635
44 5MBX FAD 0.01557 0.43099 3.30579
45 5MBX SP5 0.01557 0.43099 3.30579
46 3UOY FAD 0.02976 0.42315 3.30579
47 3UOY NAP 0.02976 0.42315 3.30579
48 3T4L ZEA 0.005831 0.41272 3.30579
49 1PS9 FAD 0.02768 0.40882 3.30579
50 1RM4 NDP 0.01531 0.40767 3.30579
51 2FR1 NDP 0.02379 0.40322 3.30579
52 4J4H 1J1 0.04379 0.40269 3.30579
53 4J4H NAI 0.04379 0.40269 3.30579
54 3ICS FAD 0.03302 0.40226 3.30579
55 3QWI NAP 0.02718 0.40147 3.30579
56 3QWI CUE 0.04014 0.40147 3.30579
57 2YAK OSV 0.02191 0.40143 3.30579
58 2J9D ADP 0.009708 0.40807 3.36134
59 2CUL FAD 0.01149 0.42207 3.44828
60 1Q9I TEO 0.006171 0.4532 3.71901
61 5G3U FDA 0.01053 0.42705 3.71901
62 1GPE FAD 0.01588 0.42446 3.71901
63 5G3U ITW 0.01553 0.42411 3.71901
64 4TXI FAD 0.01906 0.40794 3.71901
65 5UAV NDP 0.02774 0.40413 3.71901
66 5UAV TFB 0.02774 0.40413 3.71901
67 2Q0L FAD 0.0394 0.40104 3.71901
68 1P0F NAP 0.02432 0.40275 4.02145
69 1M0S CIT 0.0006121 0.4307 4.10959
70 2E5V FAD 0.007936 0.43796 4.13223
71 2YG3 FAD 0.008596 0.43342 4.13223
72 5BVA FAD 0.01073 0.43224 4.13223
73 2F5Z FAD 0.01448 0.42479 4.13223
74 3RNM FAD 0.02539 0.41243 4.13223
75 5J7X FAD 0.02226 0.41085 4.13223
76 4W6Z 8ID 0.02054 0.41062 4.13223
77 5FJN BE2 0.03518 0.40682 4.13223
78 2C1X UDP 0.01162 0.42288 4.54545
79 5M67 3D1 0.02478 0.41694 4.54545
80 3QVP FAD 0.02689 0.41116 4.54545
81 3HDY FDA 0.0479 0.40928 4.54545
82 3HDY FAD 0.04951 0.40852 4.54545
83 3HDY GDU 0.04951 0.40852 4.54545
84 5A6N U7E 0.008672 0.40676 4.54545
85 1VI2 NAD 0.01148 0.40632 4.54545
86 4EA7 JB2 0.03177 0.40492 4.54545
87 2DKH FAD 0.02372 0.40438 4.54545
88 2DKH 3HB 0.03125 0.40438 4.54545
89 4MIG G3F 0.008176 0.44158 4.95868
90 3LXD FAD 0.009172 0.42688 4.95868
91 1REO FAD 0.01417 0.4216 4.95868
92 2C7G FAD 0.03287 0.4148 4.95868
93 3CTY FAD 0.02585 0.41287 4.95868
94 1NVT NAP 0.01007 0.41213 4.95868
95 2C7G ODP 0.03805 0.41082 4.95868
96 3WBF NAP 0.01641 0.4075 4.95868
97 5TTJ FAD 0.02712 0.40748 4.95868
98 2HK9 NAP 0.01519 0.4065 4.95868
99 3WBF API 0.02261 0.40542 4.95868
100 2HK9 ATR 0.004354 0.40317 4.95868
101 4XTX 590 0.02115 0.4009 4.95868
102 4REP FAD 0.01896 0.41529 5.25253
103 2V3A FAD 0.01357 0.42158 5.3719
104 1ZVW PRP 0.008736 0.40661 5.3719
105 4NTD FAD 0.0318 0.40309 5.3719
106 4MOP 2H5 0.00857 0.44289 5.78512
107 1H82 FAD 0.01427 0.43365 5.78512
108 1H82 GZZ 0.01653 0.43365 5.78512
109 3FG2 FAD 0.01076 0.42124 5.78512
110 1KNR FAD 0.01883 0.41636 5.78512
111 1RP0 AHZ 0.01506 0.41295 5.78512
112 1OVD ORO 0.02096 0.41019 5.78512
113 1OVD FMN 0.02096 0.41019 5.78512
114 3S5W FAD 0.01887 0.407 5.78512
115 5JCA FAD 0.04147 0.40075 5.78512
116 3ZEI AWH 0.01345 0.41168 6.12903
117 2B6N ALA PRO THR 0.00234 0.42995 6.19835
118 1E6E FAD 0.02108 0.41006 6.25
119 5FI3 NAP 0.01614 0.4091 6.44258
120 5ODQ FAD 0.03652 0.40357 6.52174
121 1UJ5 5RP 0.001545 0.42828 6.60793
122 4G74 FAD 0.01886 0.41246 6.61157
123 4G74 UQ5 0.02928 0.41246 6.61157
124 1G51 AMP 0.0004095 0.40433 6.61157
125 4UP4 NDG 0.02474 0.40087 6.61157
126 4UP4 NAG 0.02474 0.40087 6.61157
127 1D4D FAD 0.008154 0.43736 7.02479
128 4YSX FAD 0.01045 0.42918 7.02479
129 3KDN CAP 0.0417 0.40379 7.02479
130 2RKV ZBA 0.03016 0.40232 7.02479
131 4D79 ATP 0.01245 0.4013 7.02479
132 3QV1 NAD 0.01617 0.40381 7.31707
133 4RPL FAD 0.01316 0.44008 7.43802
134 2GAG FAD 0.01121 0.43212 7.43802
135 2GAG FOA 0.01229 0.43011 7.43802
136 4RPL 3UC 0.02735 0.42509 7.43802
137 2GAG NAD 0.01299 0.42152 7.43802
138 5JCM ISD 0.0322 0.42019 7.43802
139 5JCM FAD 0.0314 0.42019 7.43802
140 5JCM NAD 0.0322 0.42019 7.43802
141 5MQ6 NDP 0.01175 0.40744 7.43802
142 4IOK ADP 0.01857 0.4023 7.43802
143 5J60 FAD 0.01354 0.42355 7.85124
144 1HXD BTN 0.01029 0.40516 7.85124
145 3QXV MTX 0.01007 0.40185 7.93651
146 4GUT FAD 0.01646 0.42447 8.26446
147 4FWE FAD 0.01581 0.42286 8.26446
148 4HSU FAD 0.01677 0.42242 8.26446
149 4GUS FAD 0.01874 0.41996 8.26446
150 4AT0 FAD 0.02559 0.41547 8.26446
151 1GTE FAD 0.03882 0.41353 8.26446
152 1LK7 DER 0.001027 0.43669 8.29694
153 4MO2 FDA 0.01751 0.41507 9.09091
154 3LZW NAP 0.04048 0.41134 9.09091
155 3LZW FAD 0.02326 0.40989 9.09091
156 3VC1 GST 0.02647 0.40892 9.09091
157 3VC1 SAH 0.02647 0.40892 9.09091
158 4F8L AES 0.02232 0.40074 9.09091
159 4NAE 1GP 0.004656 0.43477 9.33333
160 3AYI HCI 0.03143 0.41448 9.50413
161 3AYI FAD 0.03048 0.41448 9.50413
162 5WGR FAD 0.0309 0.40553 9.50413
163 5KMS FAD 0.02288 0.4083 9.91736
164 2YVJ FAD 0.00389 0.44744 10.0917
165 2YVJ NAI 0.01138 0.40131 10.0917
166 4Z24 FAD 0.01824 0.41885 10.3306
167 1FL2 FAD 0.03817 0.4 10.3306
168 3BXF FBP 0.00003146 0.52134 10.7438
169 3BXF 13P 0.00005903 0.50376 10.7438
170 2Z3Y F2N 0.007926 0.43799 10.7438
171 2HQM FAD 0.01362 0.42525 10.7438
172 4DQ2 BTX 0.01076 0.41634 10.7438
173 1G0N PHH 0.02848 0.4082 10.7438
174 1RSG FAD 0.01595 0.42179 11.157
175 1YY5 FAD 0.02081 0.41765 11.157
176 4HXY NDP 0.01816 0.40781 11.157
177 5EB4 FAD 0.03892 0.40131 11.157
178 4YNU FAD 0.03293 0.4075 11.5702
179 4YNU LGC 0.03951 0.40649 11.5702
180 2VVM FAD 0.0267 0.40873 12.3967
181 2VVL FAD 0.02979 0.40721 12.3967
182 5U8U FAD 0.02661 0.42459 13.2231
183 5HSA FAS 0.02405 0.41191 13.6364
184 4YRY FAD 0.01918 0.41775 14.0496
185 4L50 D8X 0.00003165 0.5171 14.4628
186 2V3B FAD 0.0129 0.42168 14.5455
187 2CDC XYP 0.03595 0.41765 16.5289
188 3AD8 FAD 0.02036 0.43131 19.1919
189 3AD8 PYC 0.02036 0.43131 19.1919
190 1V59 FAD 0.01757 0.42222 20.2479
191 3EB9 FLC 0.0000297 0.51837 22.314
192 1VL1 CIT 0.0001161 0.43264 39.2241
Pocket No.: 2; Query (leader) PDB : 2BKX; Ligand: F6R; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 2bkx.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2AQJ TRP 0.04889 0.40701 2.06612
2 3ENV ABF 0.007036 0.40062 2.12766
3 1TDF FAD 0.04791 0.40067 2.47934
4 1XHC FAD 0.03355 0.40001 2.89256
5 5BR7 FAD 0.01518 0.43558 3.30579
6 5BR7 FLC 0.01792 0.43181 3.30579
7 5I39 FAD 0.02227 0.41084 3.71901
8 4EMJ FAD 0.03011 0.40519 4.13223
9 3HBF MYC 0.03006 0.40037 4.54545
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