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Receptor
PDB id Resolution Class Description Source Keywords
1B57 2 Å EC: 4.1.2.13 CLASS II FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE IN COMPLEX WITH PHOSPHOGLYCOLOHYDROXAMATE ESCHERICHIA COLI LYASE ALDEHYDE GLYCOLYSIS
Ref.: THE CRYSTAL STRUCTURE OF ESCHERICHIA COLI CLASS II FRUCTOSE-1, 6-BISPHOSPHATE ALDOLASE IN COMPLEX WITH PHOSPHOGLYCOLOHYDROXAMATE REVEALS DETAILS OF MECHANISM AND SPECIFICITY. J.MOL.BIOL. V. 287 383 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:365;
Invalid;
none;
submit data
35.453 Cl [Cl-]
NA A:364;
B:364;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
PGH A:359;
B:359;
Valid;
Valid;
none;
none;
submit data
171.046 C2 H6 N O6 P C(C(=...
ZN A:360;
A:361;
A:362;
A:363;
B:360;
B:361;
B:362;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5VJE 1.65 Å EC: 4.1.2.13 CLASS II FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE OF ESCHERICHIA C D-GLUCITOL 1,6-BISPHOSPHATE ESCHERICHIA COLI (STRAIN K12) GLYCOLYSIS LYASE
Ref.: ACTIVE SITE REMODELING DURING THE CATALYTIC CYCLE I METAL-DEPENDENT FRUCTOSE-1,6-BISPHOSPHATE ALDOLASES J. BIOL. CHEM. V. 293 7737 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5VJD - 13P C3 H7 O6 P C(C(=O)COP....
2 5VJE Ki = 60 uM GOS C6 H16 O12 P2 C([C@H]([C....
3 1B57 - PGH C2 H6 N O6 P C(C(=O)NO)....
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 5VJD - 13P C3 H7 O6 P C(C(=O)COP....
2 5VJE Ki = 60 uM GOS C6 H16 O12 P2 C([C@H]([C....
3 1B57 - PGH C2 H6 N O6 P C(C(=O)NO)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5VJD - 13P C3 H7 O6 P C(C(=O)COP....
2 5VJE Ki = 60 uM GOS C6 H16 O12 P2 C([C@H]([C....
3 1B57 - PGH C2 H6 N O6 P C(C(=O)NO)....
4 3EKL - 13P C3 H7 O6 P C(C(=O)COP....
5 3EKZ - G3P C3 H9 O6 P C([C@H](CO....
6 4LV4 Kd = 9.39 uM 8HC C10 H7 N O3 c1cc2ccc(n....
7 4A22 Kd = 6.8 nM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
8 4DEL Kd = 21.1 nM PGH C2 H6 N O6 P C(C(=O)NO)....
9 3ELF - 2FP C6 H14 O12 P2 C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PGH; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 PGH 1 1
2 PGA 0.482759 0.651163
3 PAH 0.433333 0.844444
4 13P 0.424242 0.622222
5 HPV 0.424242 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VJE; Ligand: GOS; Similar sites found with APoc: 142
This union binding pocket(no: 1) in the query (biounit: 5vje.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2AQJ FAD 1.39665
2 2BTM PGA 1.5873
3 4XP7 FNR 1.7341
4 3CTY FAD 1.88088
5 4M26 AKG 1.95531
6 2UVF AD0 1.95531
7 3HQP OXL 1.95531
8 3VM7 GLC 1.95531
9 1RP0 AHZ 2.11268
10 3OVR 5SP 2.19298
11 2TPS TPS 2.20264
12 5OCS FMN 2.23464
13 1TLG GAL 2.4
14 1PS9 FMN 2.51397
15 1CY2 TMP 2.51397
16 6F5W KG1 2.51397
17 5F6U 5VK 2.54777
18 6AR9 3L4 2.57353
19 4HE2 AMP 2.66272
20 4P86 5GP 2.73224
21 6AMI TRP 2.7933
22 3T31 FAD 2.7933
23 3T31 DCQ 2.7933
24 5MB4 NDG 2.7933
25 6BKA FMN 2.7933
26 1SW0 PGA 2.82258
27 3TAO PGH 2.99625
28 2EB5 OXL 2.99625
29 3GLC R5P 3.05085
30 1YKJ FAD 3.07263
31 1YKJ PHB 3.07263
32 5ZXD ATP 3.07263
33 1TV5 FMN 3.07263
34 3WW2 SF9 3.125
35 4HKP TKW 3.20513
36 6BVE PGA 3.26531
37 1JI0 ATP 3.33333
38 2J0W ASP 3.35196
39 4M3P HCS 3.35196
40 2C7G FAD 3.35196
41 2C7G ODP 3.35196
42 4IGH 1EA 3.35196
43 4IGH ORO 3.35196
44 4IGH FMN 3.35196
45 2XVE FAD 3.35196
46 2PZE ATP 3.49345
47 3QH2 3NM 3.61991
48 6GAS FAD 3.62538
49 1UUO BRF 3.63128
50 1UUO FMN 3.63128
51 1UUO ORO 3.63128
52 6EXF LYS 3.63128
53 1GTE IUR 3.63128
54 1GTE FMN 3.63128
55 4L2I NAD 3.75723
56 4L2I FAD 3.75723
57 2Z6I FMN 3.91566
58 2YPI PGA 4.04858
59 4NZ6 DLY 4.15335
60 5F7U GLC GLC 4.18994
61 2WBP SIN 4.18994
62 2WBP ZZU 4.18994
63 5A5W GUO 4.34783
64 5GVH FMN 4.4586
65 3QPB URA 4.46927
66 1P4A PCP 4.5614
67 4GKY MAN 4.5977
68 3KIF GDL 4.71698
69 1Z44 FMN 4.73373
70 1Z42 FMN 4.73373
71 1Z48 FMN 4.73373
72 1Z41 FMN 4.73373
73 5WS9 AMP 4.7486
74 5VN0 FAD 4.7486
75 5VN0 NAI 4.7486
76 1ME8 RVP 4.7486
77 1PVN MZP 4.7486
78 5X7Q GLC GLC 4.7486
79 4WOH 4NP 4.81928
80 5T9C G3P 4.85075
81 4JEJ 1GP 4.91803
82 2Q8Z NUP 4.97076
83 4ORM 2V6 5.02793
84 4ORM FMN 5.02793
85 4ORM ORO 5.02793
86 1EWK GLU 5.02793
87 3CYQ AMU 5.07246
88 5GVR LMR 5.12821
89 4EWN 0VR 5.13834
90 1FL2 FAD 5.16129
91 5EYW PGA 5.22088
92 5H4S RAM 5.28169
93 1REQ DCA 5.30726
94 1B09 PC 5.33981
95 2FLI DX5 5.45455
96 1TL2 NDG 5.50847
97 3NW7 LGV 5.53746
98 5AHN IMP 5.58659
99 5MUA GAL 5.59441
100 5IH9 6BF 5.67164
101 5X2N ALA 5.86592
102 1CX9 NHP 6.34328
103 1LYX PGA 6.45161
104 2Z6J FMN 6.62651
105 5L2R MLA 6.70391
106 1FEC FAD 6.70391
107 1FFU CDP 6.74847
108 2Y88 2ER 7.37705
109 5FBK TCR 7.5419
110 1QDS PGA 7.56972
111 3BW2 FMN 8.13008
112 1RPJ ALL 8.33333
113 5D63 FUC GLA GLA 8.53242
114 4BI7 PGA 8.56031
115 2ZRU FMN 8.65922
116 3CEV ARG 8.69565
117 4NAE 1GP 8.88889
118 4TQK NAG 8.93855
119 1TRD PGH 9.2
120 5CSS G3P 9.29204
121 1OX5 1PR 9.77654
122 1USI PHE 10.1156
123 1FQK ALF 10.1538
124 1FQJ ALF 10.1538
125 5TCI MLI 10.8696
126 4YMZ 13P 11.1554
127 3C3N FMN 11.2179
128 2GJN NIS 11.5854
129 2GJN FMN 11.5854
130 5D2H AKG 11.6608
131 4Q4K FMN 12.0448
132 1WZ1 DNS 13.0081
133 3JUC PCA 13.0719
134 1M5W DXP 13.1687
135 5ZI9 FLC 13.4615
136 2RAB NAD 13.6872
137 4V1F BQ1 13.9535
138 4JLS 3ZE 14.4737
139 5W97 CHD 15.2542
140 5ZCO CHD 15.2542
141 3IWD M2T 25
142 1GVF PGH 49.3007
Pocket No.: 2; Query (leader) PDB : 5VJE; Ligand: GOS; Similar sites found with APoc: 41
This union binding pocket(no: 2) in the query (biounit: 5vje.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2OG2 MLI 1.67598
2 5K0A FAD 2.12121
3 5GOP FRU 2.23464
4 4KQI RBZ 2.24719
5 4KQI NIO 2.24719
6 5GJO PLP 2.7933
7 2EV9 SKM 3.04183
8 5LIA 6XN 3.07263
9 5XWV NDP 3.07263
10 4AP3 FAD 3.07263
11 4AP3 NAP 3.07263
12 4UZI IMD 3.07263
13 4D52 GXL 3.1746
14 4D52 GIV 3.1746
15 4XAR 40F 3.35196
16 2CDU FAD 3.91061
17 1QO8 FAD 3.91061
18 3VC3 C6P 4.06977
19 3AYI FAD 4.16089
20 3AYI HCI 4.16089
21 2IID FAD 4.7486
22 2IID PHE 4.7486
23 1JNR FAD 5.33333
24 3F81 STT 6.01093
25 5XK9 DMA 6.03448
26 4BFW ZVW 6.28931
27 3LZW NAP 6.3253
28 1L1Q 9DA 6.45161
29 1WUW TSU 6.66667
30 43CA NPO 6.83761
31 1YY5 FAD 7.26257
32 3LA3 2FT 8.64198
33 3HGM ATP 9.52381
34 1Z17 ILE 10.1744
35 5GSN NAP 10.3352
36 5GSN MMZ 10.3352
37 5GSN FAD 10.3352
38 2HK9 SKM 10.3352
39 2POC UD1 10.3352
40 1OAA OAA 10.4247
41 5Z84 CHD 15.2542
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