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Receptor
PDB id Resolution Class Description Source Keywords
2FJK 2.2 Å EC: 4.1.2.13 CRYSTAL STRUCTURE OF FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE IN THERMUS CALDOPHILUS THERMUS CALDOPHILUS BETA-ALPHA-BARRELS LYASE
Ref.: STEREOSELECTIVITY OF FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE IN THERMUS CALDOPHILUS BIOCHEM.BIOPHYS.RES.COMMUN. V. 347 616 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
13P A:1063;
B:1073;
C:1083;
D:1093;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
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170.058 C3 H7 O6 P C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FJK 2.2 Å EC: 4.1.2.13 CRYSTAL STRUCTURE OF FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE IN THERMUS CALDOPHILUS THERMUS CALDOPHILUS BETA-ALPHA-BARRELS LYASE
Ref.: STEREOSELECTIVITY OF FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE IN THERMUS CALDOPHILUS BIOCHEM.BIOPHYS.RES.COMMUN. V. 347 616 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2FJK - 13P C3 H7 O6 P C(C(=O)COP....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2FJK - 13P C3 H7 O6 P C(C(=O)COP....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2FJK - 13P C3 H7 O6 P C(C(=O)COP....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 13P; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 13P 1 1
2 PGA 0.5 0.818182
3 HPV 0.4375 0.90625
4 PGH 0.424242 0.622222
5 IBS 0.404255 0.815789
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FJK; Ligand: 13P; Similar sites found with APoc: 200
This union binding pocket(no: 1) in the query (biounit: 2fjk.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1CZR FMN None
2 1GY8 NAD 1.31148
3 4O9S 2RY 1.39535
4 2FFC U5P 1.63934
5 2VVG ADP 1.63934
6 1ZGA SAH 1.96721
7 3NTY NAP 1.96721
8 3NTY 5P3 1.96721
9 6FRN FMN 1.96721
10 2CFC NAD 2
11 1KPG SAH 2.09059
12 5CSS G3P 2.21239
13 2GJN FMN 2.29508
14 2GJN NIS 2.29508
15 4FFG LBS 2.29508
16 4RGQ 13P 2.29508
17 4HKP TKW 2.29508
18 4EUE NAI 2.29508
19 2CVQ NDP 2.29508
20 5K4W THR 2.29508
21 2G30 ALA ALA PHE 2.32558
22 4BI7 PGA 2.33463
23 4WZ6 ATP 2.41379
24 5HWK BEZ 2.5
25 3MI2 PFU 2.50896
26 4K38 SAM 2.62295
27 2BLE 5GP 2.62295
28 5FWA J7C 2.62295
29 6AM8 PLT 2.62295
30 4NAE 1GP 2.66667
31 2QCD U5P 2.69231
32 1E6W NAD 2.69231
33 5LJI FMN 2.7027
34 1JCM 137 2.7027
35 1G6H ADP 2.72374
36 1KPH SAH 2.78746
37 4YMZ 13P 2.78884
38 1QDS PGA 2.78884
39 1TRD PGH 2.8
40 1LYX PGA 2.82258
41 4Z87 5GP 2.95082
42 1OVD ORO 2.95082
43 1OVD FMN 2.95082
44 2ZRU FMN 2.95082
45 1PVN MZP 2.95082
46 5VN0 FAD 2.95082
47 4Z0G 5GP 2.95082
48 2PZE ATP 3.05677
49 5A5W GUO 3.16206
50 3QPB URA 3.19149
51 4JNA FAD 3.23529
52 4WEI GLC GAL 3.2491
53 3GFZ C2E 3.27869
54 5WS9 AMP 3.27869
55 3HQP FDP 3.27869
56 1ZGD NAP 3.27869
57 4AF0 IMP 3.27869
58 2FWP ICR 3.27869
59 1AKV FMN 3.40136
60 3CBG SAH 3.44828
61 4NJH SAM 3.47826
62 4NJH 2K8 3.47826
63 1G0N PHH 3.53357
64 1G0N NDP 3.53357
65 6H3O FAD 3.60656
66 2A8X FAD 3.60656
67 2WHX ADP 3.60656
68 5VSM MET 3.60656
69 5VSM 5AD 3.60656
70 4PLT OXM 3.60656
71 3GGO NAI 3.60656
72 1JJ7 ADP 3.84615
73 1B1C FMN 3.8674
74 6BKA FMN 3.93443
75 2Z6I FMN 3.93443
76 5WGG SAM 3.93443
77 1UUO FMN 3.93443
78 1UUO ORO 3.93443
79 2FK8 SAM 3.93443
80 2G50 PYR 3.93443
81 2WSB NAD 3.93701
82 3OVR 5SP 3.94737
83 5A96 GTP 4.01606
84 4GA6 AMP 4.09357
85 2OQ2 A3P 4.21456
86 2Z6J FMN 4.2623
87 5J5R 6G1 4.2623
88 5J5R IMP 4.2623
89 5UR0 NAD 4.2623
90 4EWN 0VR 4.34783
91 1U7Z PMT 4.42478
92 2YPI PGA 4.45344
93 1IY8 NAD 4.49438
94 5GVH FMN 4.59016
95 1WUU ANP 4.59016
96 4IXH IMP 4.59016
97 2RGO FAD 4.59016
98 2ZBA COA 4.59016
99 1QG6 TCL 4.5977
100 1QG6 NAD 4.5977
101 4JLS 3ZE 4.60526
102 5H68 AGS 4.70588
103 4NBU NAI 4.8
104 5Z2L NDP 4.89796
105 1YB5 NAP 4.91803
106 3QH2 3NM 4.91803
107 4WQQ MAN 4.96454
108 1L1E SAH 5.22648
109 1SW0 PGA 5.24194
110 1KOR SIN 5.2459
111 1KOR ANP 5.2459
112 1KOR ARG 5.2459
113 3MAG SAH 5.2459
114 1GTE FMN 5.2459
115 1GTE IUR 5.2459
116 6GAS FAD 5.2459
117 1LDN NAD 5.2459
118 3NHB ADP 5.2459
119 1BGQ RDC 5.33333
120 3MCT SAH 5.38721
121 1JI0 ATP 5.41667
122 5GXU FMN 5.57377
123 5VHC BEF ADP 5.57377
124 1TPY SAH 5.57491
125 2D2F ADP 5.6
126 5EYW PGA 5.62249
127 5TH5 MET 5.70342
128 3A28 NAD 5.81395
129 4XYM COA 6.08696
130 4XZ3 COA 6.08696
131 2II3 CAO 6.10687
132 4Q4K FMN 6.22951
133 3BW2 FMN 6.22951
134 3C3N FMN 6.22951
135 6ARJ BW4 6.22951
136 5DX0 SFG 6.22951
137 5DWQ SFG 6.22951
138 5DX1 SFG 6.22951
139 2GMH FAD 6.22951
140 5DXA SFG 6.22951
141 1O94 ADP 6.22951
142 1TV5 FMN 6.22951
143 1PZ1 NAP 6.22951
144 5FA6 FMN 6.55738
145 5FA6 NAP 6.55738
146 5FA6 FAD 6.55738
147 1R27 MGD 6.55738
148 3FJO FMN 6.55738
149 4WZH FMN 6.55738
150 3MJY IJZ 6.55738
151 3MJY FMN 6.55738
152 5XFV FMN 6.55738
153 5K9B FMN 6.66667
154 4NBT NAD 6.66667
155 1DQX BMP 6.74157
156 1AG9 FMN 6.85714
157 3H7R NAP 6.88525
158 6BVE PGA 6.93878
159 2BTM PGA 7.14286
160 1TLG GAL 7.2
161 4N8I COA 7.21311
162 3N39 FMN 7.21311
163 3FGC FMN 7.22892
164 1NFQ NAI 7.30769
165 3TAO PGH 7.49064
166 1X1Z BMP 7.53968
167 1LTH NAD 7.54098
168 2FLI DX5 7.72727
169 2JJK R15 7.86885
170 2HF9 GSP 7.9646
171 6B2M COA 8.04196
172 1LOR BMP 8.33333
173 4H2D FMN 8.48485
174 4P5E N6P 8.55263
175 2Y88 2ER 8.60656
176 5KVA SAM 8.63309
177 4HEQ FMN 8.90411
178 3ZZQ TRP 9.23077
179 1T57 FMN 9.70874
180 1LBF 137 9.7166
181 4OXX FMN 9.87654
182 4XP7 FNR 10.1639
183 3B9Q MLI 10.2649
184 5KK4 44E 10.4167
185 2OG2 MLI 11.1475
186 1OBV FMN 11.2426
187 4EAY CS2 11.4754
188 2WC1 FMN 11.5385
189 5AHM IMP 11.8033
190 5AHN IMP 11.8033
191 4JEJ 1GP 12.7049
192 5X40 ACP 13.1148
193 6EBQ FMN 13.125
194 2Q8Z NUP 14.0984
195 2WZM NA7 14.1343
196 2FCR FMN 14.4509
197 5JAQ NAI 15.082
198 4WOH 4NP 16.2651
199 2RHQ GAX 16.3934
200 4CQM NAP 19.1571
Pocket No.: 2; Query (leader) PDB : 2FJK; Ligand: 13P; Similar sites found with APoc: 103
This union binding pocket(no: 2) in the query (biounit: 2fjk.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3X1Z GNP None
2 2RAB FAD 1.31148
3 1Y1P NMN AMP PO4 1.31148
4 5BVA FAD 1.31148
5 5EPO NAP 1.52672
6 3ITJ FAD 1.63934
7 4HDQ GNP 1.63934
8 4HDO GNP 1.63934
9 1N46 PFA 1.93798
10 4K91 SIN 1.96721
11 4IGH ORO 1.96721
12 4IGH FMN 1.96721
13 4IGH 1EA 1.96721
14 2OHH FMN 1.96721
15 1J0D 5PA 1.96721
16 3HQ9 OXL 2.29508
17 5GSN FAD 2.29508
18 1RHC F42 ACN 2.29508
19 3DER ALA LYS 2.29508
20 1RPN NDP 2.29508
21 1F3L SAH 2.29508
22 4KVG GTP 2.30769
23 6BWL NAD 2.62295
24 4NTD FAD 2.62295
25 3QF7 ANP 2.62295
26 4UP3 NDP 2.62295
27 2Q0L NAP 2.62295
28 5XG5 A2G 2.75862
29 1I9G SAM 2.85714
30 3WCZ NAP 2.95082
31 3OIX FMN 3.27869
32 6C2Z P1T 3.27869
33 1QXO FMN 3.27869
34 1E5D FMN 3.27869
35 3WQT ANP 3.27869
36 5XC5 GTP 3.40909
37 5EOU ATP 3.49462
38 5YPU ATP 3.60656
39 3SJH LAR 3.60656
40 2V51 ATP 3.60656
41 3H7U NAP 3.60656
42 3NTA FAD 3.60656
43 3KRB NAP 3.60656
44 3NTD FAD 3.60656
45 5N6C NAD 3.66667
46 1CX9 NHP 3.73134
47 1UUO BRF 3.93443
48 1VP5 NAP 4.02685
49 6CUZ FEV 4.2623
50 1KNR FAD 4.2623
51 5T2U NAP 4.43548
52 1UYY BGC BGC 4.58015
53 4YMH SAH 4.58333
54 1Z45 NAD 4.59016
55 3IES M24 4.59016
56 1ME8 RVP 4.91803
57 1ZFJ IMP 4.91803
58 4NTC FAD 4.91803
59 3RFV NAI 5.24345
60 6AMI TRP 5.2459
61 3WQD PLP 999 5.2459
62 1AFS NAP 5.2459
63 3HGM ATP 5.44218
64 4L2I FAD 5.70342
65 2AWN ADP 5.90164
66 4ORM ORO 6.22951
67 4ORM FMN 6.22951
68 4ORM 2V6 6.22951
69 5DX8 SFG 6.22951
70 1T3D CYS 6.22951
71 2X6T NAP 6.22951
72 1YY5 FAD 6.22951
73 1EQ2 NAP 6.22951
74 1O94 AMP 6.22951
75 4ZRN NAD 6.88525
76 5OCG GNP 7.40741
77 2OUA AES 7.44681
78 1OX5 1PR 7.54098
79 3FXU TSU 7.54098
80 1X87 NAD 7.54098
81 6DNT NAD 7.86885
82 5J60 FAD 7.86885
83 2FF3 ATP 8
84 1GPE FAD 8.19672
85 1MJH ATP 8.19672
86 5O2T GSP 8.28402
87 2PWY SAH 8.52713
88 1DIG NAP 9.18033
89 5X2N ALA 9.21659
90 1V7C HEY 9.5082
91 2C6Q NDP 9.83607
92 2C6Q IMP 9.83607
93 5M45 AMP 9.83607
94 5FBK TCR 9.83607
95 2Q97 ATP 10.0775
96 4BMO FMN 12.605
97 1JU4 BEZ 13.1148
98 3MN7 ATP 13.2653
99 4EFH ADP 13.6364
100 2C5L GTP 16.2393
101 2FF6 ATP 23.0769
102 5WDR GNP 31.5789
103 2A40 ATP 46.875
Pocket No.: 3; Query (leader) PDB : 2FJK; Ligand: 13P; Similar sites found with APoc: 66
This union binding pocket(no: 3) in the query (biounit: 2fjk.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 6AR9 3L4 0.735294
2 3AXB FAD 1.96721
3 1DJN FMN 1.96721
4 1LVK MNT BEF 2.29508
5 5WGR FAD 2.29508
6 3PPM JG1 2.62295
7 3L6C MLI 2.62295
8 2I7C AAT 2.82686
9 1PS9 FMN 2.95082
10 2XAU ADP 2.95082
11 2Q7V FAD 2.95082
12 3CIF G3H 2.95082
13 3CIF NAD 2.95082
14 2MBR EPU 3.27869
15 5Y6N ADP 3.27869
16 3AB1 FAD 3.27869
17 1AL8 FMN 3.27869
18 1AL8 DHP 3.27869
19 3MN6 ATP 3.60656
20 3RS8 APR 3.93443
21 2WET FAD 3.93443
22 1OS1 ATP 4.2623
23 3CTY FAD 4.2623
24 2B4R NAD 4.2623
25 5O96 SAM 4.89796
26 5Y6Q MCN 4.91803
27 1NAA 6FA 4.91803
28 1NAA ABL 4.91803
29 4NZ6 DLY 4.91803
30 2A3Z ATP 5
31 2A42 ATP 5
32 4BQS ADP 5.11364
33 4BQS K2Q 5.11364
34 1H9G COA MYR 5.34979
35 4KQI RBZ 5.57377
36 4KQI NIO 5.57377
37 5LTJ ADP 5.57377
38 1OFD FMN 5.57377
39 4AT0 FAD 5.57377
40 1OFD AKG 5.57377
41 5ZZB ATP 5.88235
42 2Z48 A2G 5.90164
43 1KBJ FMN 5.90164
44 2R4J 13P 5.90164
45 2R4J FAD 5.90164
46 1KBI PYR 5.90164
47 1KBI FMN 5.90164
48 1PVC ILE SER GLU VAL 6.72269
49 43CA NPO 7.07965
50 4YDD MD1 7.21311
51 4YDD MGD 7.21311
52 5HSA FAS 7.21311
53 4K81 GTP 8.18713
54 5BUK FAD 8.19672
55 5JCA FAD 8.4507
56 3FSJ D7K 8.85246
57 3TW1 AHN 9.70464
58 2JK0 ASP 10.8197
59 1FEC FAD 12.459
60 1UJP CIT 12.9151
61 5Z84 PEK 13.2653
62 4KXL 6C6 14.4737
63 2OFW ADX 14.9038
64 4PL8 ATP 15.0685
65 2PEZ DAT 16.7598
66 2PEZ GGZ 16.7598
Pocket No.: 4; Query (leader) PDB : 2FJK; Ligand: 13P; Similar sites found with APoc: 72
This union binding pocket(no: 4) in the query (biounit: 2fjk.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5XKT GNP None
2 3X0D SAH 1.63934
3 3LRE ADP 1.63934
4 4M73 M72 1.63934
5 4M73 SAH 1.63934
6 5NMX FAD 1.96721
7 5NMX NAP 1.96721
8 4PIO SAH 1.96721
9 1DJN ADP 1.96721
10 4PIO AVI 1.96721
11 2DPM SAM 2.11268
12 5T67 SAH 2.29508
13 1OXV ANP 2.29508
14 5BW4 SAM 2.62172
15 1U1I NAD 2.62295
16 3DXY SAM 2.75229
17 4Z24 FAD 2.95082
18 3Q9T FAY 2.95082
19 6GAR FAD 2.95082
20 1JQ3 AAT 3.04054
21 4BLW AMP 3.11419
22 3HQP ATP 3.27869
23 1RRC ADP 3.32226
24 2HNK SAH 3.34728
25 3NT6 FAD 3.60656
26 2FXU ATP 3.60656
27 4U00 ADP 3.68852
28 2GVC FAD 3.93443
29 3HVJ 705 4.0724
30 1V2X SAM 4.12371
31 2XVF FAD 4.2623
32 2XVE FAD 4.2623
33 4KCT FDP 4.2623
34 1HTW ADP 4.43038
35 4JAL SAH 4.79042
36 1P1C SAH 5.02513
37 3G2Y GF4 5.32319
38 4YMU ATP 5.41667
39 6B92 SAH 5.44218
40 3WW2 SF9 5.46875
41 1MXI SAH 5.625
42 3MB5 SAM 5.88235
43 1DL5 SAH 5.90164
44 3RK1 ATP 5.90717
45 5U19 827 6.22951
46 5U19 SAH 6.22951
47 1RSG FAD 6.22951
48 3DCM SAM 6.25
49 4CNE SAH 6.36704
50 6GFK SAH 6.3745
51 1JG3 ADN 6.38298
52 2VAP GDP 6.55738
53 4M38 SAH 6.55738
54 4M37 SAH 6.55738
55 3A4T SFG 6.56934
56 2VBU CDP 6.61765
57 3GRU AMP 6.77966
58 3FPF TNA 7.38255
59 3FPF MTA 7.38255
60 3H2B SAH 7.38916
61 2HJR CIT 8.52459
62 3G2O SAM 8.69565
63 2AJ4 ANP 10.4918
64 4C4A SAH 11.1475
65 1I7Q PYR 11.399
66 3H0L ADP 11.7021
67 3IWD M2T 11.7647
68 4USR FAD 12.459
69 1TE2 PGA 13.2743
70 3B5J 12D 16.8724
71 5AHW CMP 17.0068
72 2JHP SAH 18.0328
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