Receptor
PDB id Resolution Class Description Source Keywords
5JY4 2.11 Å EC: 5.4.4.2 A HIGH MAGNESIUM STRUCTURE OF THE ISOCHORISMATE SYNTHASE, EN ESCHERICHIA COLI O157:H7 ISOCHORISMATE ISOMERASE
Ref.: AN OPEN AND SHUT CASE: THE INTERACTION OF MAGNESIUM ENZYMES. J.AM.CHEM.SOC. V. 138 9277 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:401;
B:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ISC B:402;
A:402;
Valid;
Valid;
none;
none;
submit data
226.183 C10 H10 O6 C=C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JY4 2.11 Å EC: 5.4.4.2 A HIGH MAGNESIUM STRUCTURE OF THE ISOCHORISMATE SYNTHASE, EN ESCHERICHIA COLI O157:H7 ISOCHORISMATE ISOMERASE
Ref.: AN OPEN AND SHUT CASE: THE INTERACTION OF MAGNESIUM ENZYMES. J.AM.CHEM.SOC. V. 138 9277 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5JY4 - ISC C10 H10 O6 C=C(C(=O)O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5JY4 - ISC C10 H10 O6 C=C(C(=O)O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5JY4 - ISC C10 H10 O6 C=C(C(=O)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ISC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ISC 1 1
2 QLI 0.55102 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: ISC; Similar ligands found: 204
No: Ligand Similarity coefficient
1 ISJ 0.9540
2 96Z 0.9169
3 QJA 0.9101
4 NFZ 0.9093
5 C4E 0.9088
6 EXG 0.9087
7 DTR 0.9069
8 TRP 0.9018
9 536 0.9013
10 5F8 0.9008
11 XI7 0.9003
12 TR7 0.8995
13 HLP 0.8986
14 FNA 0.8978
15 IQQ 0.8972
16 KYN 0.8967
17 QTS 0.8965
18 PUE 0.8958
19 TOH 0.8948
20 NWD 0.8937
21 R7T 0.8934
22 3IB 0.8931
23 L5D 0.8931
24 VM1 0.8930
25 4EU 0.8922
26 FWD 0.8922
27 AUV 0.8917
28 0LO 0.8917
29 QTV 0.8907
30 5FL 0.8903
31 49P 0.8902
32 2UD 0.8900
33 DEW 0.8900
34 3EB 0.8898
35 CWD 0.8897
36 FPL 0.8893
37 VJP 0.8891
38 JF5 0.8891
39 PQT 0.8881
40 4OG 0.8875
41 AVA 0.8873
42 WVV 0.8873
43 EUH 0.8871
44 4FP 0.8871
45 1OH 0.8865
46 GAE 0.8863
47 Q4G 0.8861
48 5F5 0.8860
49 FCD 0.8854
50 EYY 0.8852
51 5WN 0.8850
52 TI7 0.8841
53 AX8 0.8841
54 S7G 0.8840
55 3SU 0.8836
56 DA3 0.8834
57 IM4 0.8825
58 K48 0.8825
59 STZ 0.8823
60 JSX 0.8822
61 TLG 0.8821
62 E9P 0.8820
63 URI 0.8816
64 EWG 0.8815
65 6DH 0.8815
66 6C9 0.8813
67 CH8 0.8813
68 9W5 0.8813
69 IOP 0.8812
70 LEL 0.8812
71 4WF 0.8809
72 N1Y 0.8807
73 78U 0.8806
74 A5P 0.8805
75 1SF 0.8804
76 3AK 0.8802
77 F63 0.8801
78 L1T 0.8799
79 EYJ 0.8799
80 TIZ 0.8799
81 HJH 0.8797
82 27M 0.8796
83 MJ5 0.8794
84 BM3 0.8794
85 TB8 0.8794
86 3W1 0.8791
87 9UL 0.8788
88 ITW 0.8781
89 QUS 0.8780
90 BZQ 0.8776
91 FC2 0.8773
92 H35 0.8773
93 0QA 0.8770
94 BWD 0.8769
95 5AD 0.8768
96 N1E 0.8767
97 H4B 0.8764
98 3B4 0.8763
99 5P3 0.8762
100 S8P 0.8759
101 5B2 0.8758
102 ZEA 0.8756
103 HWH 0.8752
104 0DF 0.8750
105 4NP 0.8742
106 DBE 0.8739
107 NIR 0.8736
108 MNP 0.8736
109 2OH 0.8734
110 KCH 0.8732
111 GCO 0.8730
112 6C5 0.8730
113 PZX 0.8730
114 QTD 0.8728
115 DUR 0.8726
116 LFQ 0.8720
117 9PL 0.8719
118 5E5 0.8718
119 SQV 0.8716
120 A6H 0.8716
121 Q5M 0.8711
122 4NS 0.8710
123 HWD 0.8707
124 7L4 0.8704
125 3G3 0.8704
126 1XS 0.8703
127 IWD 0.8703
128 RNK 0.8700
129 RV1 0.8696
130 BB4 0.8693
131 LL1 0.8693
132 7QD 0.8692
133 SYE 0.8691
134 1ER 0.8690
135 IOS 0.8689
136 DBS 0.8689
137 NDG 0.8688
138 4FF 0.8685
139 2UZ 0.8684
140 0A1 0.8682
141 X6P 0.8679
142 NAG 0.8678
143 P93 0.8676
144 GNW 0.8675
145 BQ2 0.8673
146 G14 0.8671
147 68B 0.8669
148 OJD 0.8665
149 1U7 0.8664
150 0UT 0.8661
151 H2B 0.8660
152 2N0 0.8659
153 4NR 0.8655
154 N7I 0.8654
155 M5B 0.8653
156 A2G 0.8650
157 2M8 0.8650
158 LRW 0.8648
159 1FE 0.8648
160 AJ1 0.8644
161 5SP 0.8643
162 KP2 0.8643
163 6C4 0.8641
164 657 0.8640
165 6SY 0.8632
166 2D2 0.8629
167 1HP 0.8628
168 A4V 0.8627
169 YTZ 0.8624
170 C0W 0.8624
171 LX1 0.8620
172 0K7 0.8619
173 GNR 0.8617
174 5AE 0.8614
175 DCZ 0.8612
176 43F 0.8608
177 327 0.8607
178 SFY 0.8606
179 PA5 0.8602
180 R5P 0.8600
181 H48 0.8600
182 ZZA 0.8594
183 TQL 0.8587
184 THM 0.8584
185 ZPF 0.8583
186 RLG 0.8580
187 ODK 0.8579
188 G6P 0.8573
189 IAC 0.8569
190 4A5 0.8565
191 MZM 0.8565
192 JCZ 0.8563
193 1HR 0.8562
194 HS7 0.8561
195 HBI 0.8560
196 0QW 0.8559
197 5PV 0.8554
198 2LW 0.8554
199 BZS 0.8549
200 ZON 0.8544
201 ZIP 0.8541
202 K80 0.8527
203 ALA GLU 0.8515
204 CC7 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JY4; Ligand: ISC; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 5jy4.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3R75 BEZ 23.2737
2 3R75 BEZ 23.2737
3 1I7Q BEZ 25.8312
4 1I7Q BEZ 25.8312
5 2FN1 SAL 30.9463
6 2FN1 SAL 30.9463
Pocket No.: 2; Query (leader) PDB : 5JY4; Ligand: ISC; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 5jy4.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3R75 BEZ 23.2737
2 3R75 BEZ 23.2737
3 1I7Q BEZ 25.8312
4 1I7Q BEZ 25.8312
5 2FN1 SAL 30.9463
6 2FN1 SAL 30.9463
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