Receptor
PDB id Resolution Class Description Source Keywords
4C4S 1.5 Å EC: 5.4.2.6 STRUCTURE OF BETA-PHOSPHOGLUCOMUTASE IN COMPLEX WITH AN ALPH FLUOROPHOSPHONATE ANALOGUE OF BETA-GLUCOSE-1-PHOSPHATE AND T RIFLUORIDE LACTOCOCCUS LACTIS ISOMERASE PHOSPHORYL TRANSFER TRANSITION STATE METAL FLUOMUTASE
Ref.: ALPHA-FLUOROPHOSPHONATES REVEAL HOW A PHOSPHOMUTASE CONSERVES TRANSITION STATE CONFORMATION OVER HEXOSE RECOGNITION IN ITS TWO-STEP REACTION. PROC.NATL.ACAD.SCI.USA V. 111 12384 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GRX A:1219;
Valid;
none;
Kd = 0.66 mM
276.153 C7 H14 F O8 P C([C@...
MG A:2833;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
MGF A:1220;
Invalid;
none;
submit data
81.3 F3 Mg F[Mg-...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Z4O 1.9 Å EC: 5.4.2.6 STRUCTURE OF BETA-PHOSPHOGLUCOMUTASE WITH INHIBITOR BOUND AL GALACTOSE 1-PHOSPHATE LACTOCOCCUS LACTIS ISOMERASE BETA-PHOSPHOGLUCOMUTASE
Ref.: CHEMICAL CONFIRMATION OF A PENTAVALENT PHOSPHORANE COMPLEX WITH BETA-PHOSPHOGLUCOMUTASE J.AM.CHEM.SOC. V. 127 5298 2005
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WF8 - BG6 C6 H13 O9 P C([C@@H]1[....
2 5OLY - G6P MGF n/a n/a
3 2WF9 - BG6 C6 H13 O9 P C([C@@H]1[....
4 4C4R Kd = 1.3 mM YO5 C7 H15 O8 P C([C@@H]1[....
5 6YDM - CIT C6 H8 O7 C(C(=O)O)C....
6 1Z4O Ki = 30 uM GL1 C6 H13 O9 P C([C@@H]1[....
7 5OLX - BG6 MGF n/a n/a
8 2WF5 - BG6 MGF n/a n/a
9 4C4S Kd = 0.66 mM GRX C7 H14 F O8 P C([C@@H]1[....
10 6YDJ - BG6 C6 H13 O9 P C([C@@H]1[....
11 4C4T - GRX C7 H14 F O8 P C([C@@H]1[....
12 1O03 - G16 C6 H13 O12 P2 C([C@@H]1[....
13 1Z4N Ki = 30 uM GL1 C6 H13 O9 P C([C@@H]1[....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WF8 - BG6 C6 H13 O9 P C([C@@H]1[....
2 5OLY - G6P MGF n/a n/a
3 2WF9 - BG6 C6 H13 O9 P C([C@@H]1[....
4 4C4R Kd = 1.3 mM YO5 C7 H15 O8 P C([C@@H]1[....
5 6YDM - CIT C6 H8 O7 C(C(=O)O)C....
6 1Z4O Ki = 30 uM GL1 C6 H13 O9 P C([C@@H]1[....
7 5OLX - BG6 MGF n/a n/a
8 2WF5 - BG6 MGF n/a n/a
9 4C4S Kd = 0.66 mM GRX C7 H14 F O8 P C([C@@H]1[....
10 6YDJ - BG6 C6 H13 O9 P C([C@@H]1[....
11 4C4T - GRX C7 H14 F O8 P C([C@@H]1[....
12 1O03 - G16 C6 H13 O12 P2 C([C@@H]1[....
13 1Z4N Ki = 30 uM GL1 C6 H13 O9 P C([C@@H]1[....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WF8 - BG6 C6 H13 O9 P C([C@@H]1[....
2 5OLY - G6P MGF n/a n/a
3 2WF9 - BG6 C6 H13 O9 P C([C@@H]1[....
4 4C4R Kd = 1.3 mM YO5 C7 H15 O8 P C([C@@H]1[....
5 6YDM - CIT C6 H8 O7 C(C(=O)O)C....
6 1Z4O Ki = 30 uM GL1 C6 H13 O9 P C([C@@H]1[....
7 5OLX - BG6 MGF n/a n/a
8 2WF5 - BG6 MGF n/a n/a
9 4C4S Kd = 0.66 mM GRX C7 H14 F O8 P C([C@@H]1[....
10 6YDJ - BG6 C6 H13 O9 P C([C@@H]1[....
11 4C4T - GRX C7 H14 F O8 P C([C@@H]1[....
12 1O03 - G16 C6 H13 O12 P2 C([C@@H]1[....
13 1Z4N Ki = 30 uM GL1 C6 H13 O9 P C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GRX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GRX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: GRX; Similar ligands found: 215
No: Ligand Similarity coefficient
1 YO5 0.9769
2 G1P 0.9620
3 GL6 0.9357
4 NBG 0.9310
5 CR1 0.9280
6 9GP 0.9240
7 I59 0.9231
8 IPD 0.9216
9 8G6 0.9172
10 M3Q 0.9126
11 BGP 0.9121
12 TQU 0.9076
13 IPT 0.9066
14 NAG 0.9056
15 M4B 0.9056
16 LP8 0.9055
17 XFE 0.9052
18 790 0.9034
19 VYM 0.9027
20 PLP 0.9024
21 QMS 0.9022
22 IBM 0.9017
23 B4O 0.9017
24 774 0.9017
25 G6P 0.9011
26 SG2 0.9011
27 I4D 0.9008
28 KED 0.9007
29 AMR 0.8998
30 UFO 0.8991
31 NQH 0.8989
32 OSB 0.8986
33 JR2 0.8982
34 JP2 0.8981
35 ZON 0.8974
36 4GP 0.8969
37 2JK 0.8969
38 EXD 0.8967
39 SYR 0.8966
40 OX2 0.8964
41 57O 0.8961
42 GL1 0.8948
43 772 0.8944
44 F52 0.8942
45 KFN 0.8939
46 SBK 0.8939
47 T6Z 0.8938
48 BG6 0.8933
49 2O6 0.8920
50 EGR 0.8920
51 7ZC 0.8917
52 NLA 0.8913
53 7MX 0.8910
54 2LB 0.8907
55 LIP 0.8905
56 0FK 0.8901
57 96U 0.8899
58 CBF 0.8895
59 78P 0.8889
60 E7R 0.8886
61 TRP 0.8879
62 LZ2 0.8871
63 AC2 0.8862
64 GPM 0.8861
65 N88 0.8859
66 UFV 0.8852
67 IOS 0.8851
68 EYA 0.8848
69 692 0.8848
70 QZ8 0.8844
71 W8G 0.8841
72 8GK 0.8838
73 25O 0.8831
74 NPL 0.8821
75 CSN 0.8819
76 JV4 0.8805
77 ZYV 0.8803
78 SRO 0.8803
79 HBO 0.8802
80 GT1 0.8800
81 NPA 0.8786
82 3DT 0.8785
83 M02 0.8785
84 VXX 0.8784
85 A1Y 0.8781
86 9BF 0.8781
87 THM 0.8780
88 PMP 0.8779
89 9KH 0.8777
90 MXD 0.8776
91 9UL 0.8776
92 MIL 0.8774
93 6J9 0.8772
94 DXK 0.8771
95 P84 0.8771
96 YTX 0.8766
97 2V0 0.8765
98 2DL 0.8764
99 L5E 0.8761
100 5JT 0.8758
101 EYM 0.8757
102 CCV 0.8754
103 JF2 0.8752
104 3Y7 0.8749
105 8W9 0.8747
106 S0G 0.8746
107 GP1 0.8744
108 H4B 0.8743
109 GFP 0.8743
110 6DP 0.8743
111 AY4 0.8742
112 67Y 0.8735
113 MIG 0.8735
114 2KU 0.8734
115 APS 0.8731
116 AZY 0.8727
117 977 0.8726
118 KDM 0.8719
119 CC5 0.8718
120 NGO 0.8718
121 RUG 0.8717
122 22L 0.8715
123 GC2 0.8715
124 ZIQ 0.8711
125 96R 0.8707
126 F5C 0.8702
127 PXP 0.8699
128 15A 0.8696
129 MYI 0.8694
130 GO8 0.8692
131 2L3 0.8691
132 NTF 0.8685
133 54X 0.8684
134 61M 0.8683
135 KGK 0.8681
136 89J 0.8680
137 MQG 0.8679
138 2UD 0.8677
139 MUR 0.8676
140 61O 0.8675
141 2LY 0.8671
142 GNG 0.8668
143 M6P 0.8667
144 L7T 0.8666
145 M6D 0.8666
146 JUO 0.8666
147 CL9 0.8665
148 Q5M 0.8663
149 XQK 0.8661
150 JAK 0.8660
151 MOK 0.8659
152 S8D 0.8658
153 KDN 0.8657
154 5BT 0.8654
155 GLS 0.8653
156 9PY 0.8653
157 ARP 0.8653
158 HBI 0.8650
159 HPT 0.8648
160 TSR 0.8647
161 F1X 0.8646
162 BIO 0.8645
163 E35 0.8637
164 MCY 0.8637
165 NIY 0.8635
166 BB4 0.8630
167 MIF 0.8629
168 H2B 0.8628
169 GL7 0.8627
170 KF5 0.8622
171 ID2 0.8621
172 8WZ 0.8621
173 ET0 0.8620
174 GL2 0.8619
175 2SX 0.8618
176 F2W 0.8617
177 3RI 0.8617
178 AOJ 0.8608
179 5V7 0.8604
180 UQ1 0.8602
181 B86 0.8600
182 1X8 0.8600
183 9F8 0.8599
184 K3Q 0.8598
185 B2T 0.8597
186 ABF 0.8596
187 HA5 0.8596
188 MPP 0.8592
189 5MD 0.8592
190 FF2 0.8591
191 KWB 0.8590
192 CPW 0.8588
193 2T4 0.8587
194 5P3 0.8587
195 5OF 0.8583
196 7AP 0.8582
197 NCV 0.8581
198 6NZ 0.8579
199 I7A 0.8575
200 0DN 0.8572
201 4XV 0.8571
202 3B4 0.8569
203 X04 0.8566
204 NBV 0.8554
205 ALE 0.8551
206 15L 0.8550
207 EOL 0.8550
208 EMZ 0.8549
209 EVO 0.8539
210 4VS 0.8538
211 4ME 0.8537
212 PZP 0.8535
213 SDF 0.8535
214 49O 0.8526
215 OKM 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Z4O; Ligand: GL1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1z4o.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1Z4O; Ligand: GL1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1z4o.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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