Receptor
PDB id Resolution Class Description Source Keywords
5Y4K 2 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF DDDY MUTANT Y260A ACINETOBACTER BEREZINIAE NIPH 3 DMSP LYASE LYASE
Ref.: MECHANISTIC INSIGHTS INTO DIMETHYLSULFONIOPROPIONAT DDDY, A NEW MEMBER OF THE CUPIN SUPERFAMILY. J. MOL. BIOL. V. 429 3850 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKR A:502;
Valid;
none;
submit data
72.063 C3 H4 O2 C=CC(...
ZN A:501;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5Y4K 2 Å EC: 4.-.-.- CRYSTAL STRUCTURE OF DDDY MUTANT Y260A ACINETOBACTER BEREZINIAE NIPH 3 DMSP LYASE LYASE
Ref.: MECHANISTIC INSIGHTS INTO DIMETHYLSULFONIOPROPIONAT DDDY, A NEW MEMBER OF THE CUPIN SUPERFAMILY. J. MOL. BIOL. V. 429 3850 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 5Y4K - AKR C3 H4 O2 C=CC(=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 59 families.
1 5Y4K - AKR C3 H4 O2 C=CC(=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 47 families.
1 5Y4K - AKR C3 H4 O2 C=CC(=O)O
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AKR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AKR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: AKR; Similar ligands found: 250
No: Ligand Similarity coefficient
1 FAH 1.0000
2 AGU 1.0000
3 F50 1.0000
4 ATO 1.0000
5 R3W 1.0000
6 2A1 1.0000
7 J3K 1.0000
8 2A3 1.0000
9 HAE 1.0000
10 MGX 1.0000
11 F3V 1.0000
12 PPI 1.0000
13 GLY 1.0000
14 GLV 1.0000
15 HVB 1.0000
16 NIE 1.0000
17 GOA 1.0000
18 NHY 1.0000
19 NMU 1.0000
20 ALA 0.9988
21 TSZ 0.9982
22 1BP 0.9977
23 61G 0.9933
24 BXA 0.9914
25 PXO 0.9783
26 BRP 0.9777
27 TCV 0.9730
28 CP2 0.9705
29 GOL 0.9704
30 BAL 0.9698
31 2AI 0.9679
32 AOA 0.9673
33 3TR 0.9670
34 HOW 0.9667
35 1MZ 0.9657
36 2MZ 0.9649
37 MEU 0.9645
38 5MP 0.9644
39 LAC 0.9644
40 4MZ 0.9643
41 MR3 0.9641
42 PYR 0.9623
43 OXL 0.9623
44 BMD 0.9616
45 3MT 0.9604
46 3OH 0.9602
47 TRI 0.9597
48 SAR 0.9597
49 HGY 0.9597
50 OXM 0.9597
51 IMD 0.9583
52 3GR 0.9583
53 NIS 0.9576
54 5KX 0.9575
55 2OP 0.9563
56 BU4 0.9560
57 JZ6 0.9552
58 PZO 0.9552
59 BUA 0.9550
60 OXD 0.9548
61 BUQ 0.9545
62 PYM 0.9542
63 1CB 0.9538
64 AMT 0.9538
65 AXO 0.9534
66 HUH 0.9531
67 2HA 0.9529
68 NAK 0.9528
69 MMU 0.9523
70 ACT 0.9522
71 DAL 0.9512
72 EGD 0.9505
73 GBL 0.9504
74 HBS 0.9504
75 6SP 0.9502
76 BUO 0.9501
77 HBR 0.9478
78 5Y9 0.9475
79 BAQ 0.9473
80 ACM 0.9469
81 ALQ 0.9468
82 BYZ 0.9467
83 CYS 0.9467
84 ES3 0.9464
85 GXV 0.9463
86 9A4 0.9461
87 3CL 0.9450
88 AF3 0.9449
89 SEY 0.9439
90 OSM 0.9406
91 PYZ 0.9403
92 ABA 0.9399
93 EDO 0.9397
94 3ZS 0.9390
95 MZY 0.9390
96 MTG 0.9383
97 CRD 0.9382
98 ETF 0.9350
99 13D 0.9335
100 BUB 0.9332
101 ATQ 0.9329
102 XAP 0.9320
103 ALF 0.9319
104 BEF 0.9308
105 P1R 0.9294
106 ITU 0.9290
107 BXO 0.9288
108 3BB 0.9285
109 HYN 0.9279
110 XIX 0.9275
111 HSW 0.9274
112 CNH 0.9270
113 TAN 0.9265
114 MZ0 0.9264
115 0PY 0.9244
116 BRJ 0.9239
117 TF4 0.9235
118 NOE 0.9229
119 QPT 0.9225
120 2PO 0.9221
121 VSO 0.9217
122 SLP 0.9216
123 BNZ 0.9214
124 TB0 0.9212
125 B20 0.9209
126 78T 0.9192
127 IPA 0.9187
128 KCS 0.9177
129 D2P 0.9174
130 0CL 0.9172
131 PHZ 0.9155
132 MSF 0.9147
133 3BR 0.9119
134 KG7 0.9098
135 DXX 0.9093
136 25T 0.9078
137 1AC 0.9074
138 FW5 0.9074
139 CHT 0.9071
140 2KT 0.9070
141 DCE 0.9063
142 MMZ 0.9062
143 SER 0.9062
144 24T 0.9062
145 DTI 0.9052
146 HV2 0.9047
147 DGY 0.9046
148 03W 0.9046
149 THR 0.9027
150 BVC 0.9024
151 LGA 0.9023
152 NVI 0.9018
153 PIH 0.9017
154 MB3 0.9016
155 DMI 0.9015
156 PRI 0.9015
157 3AP 0.9005
158 9PO 0.8995
159 HVK 0.8993
160 2AP 0.8993
161 HSL 0.8990
162 BVG 0.8989
163 HUI 0.8989
164 HIU 0.8988
165 4AP 0.8988
166 CEJ 0.8988
167 ETX 0.8984
168 IPH 0.8983
169 HRZ 0.8982
170 E60 0.8980
171 VN4 0.8978
172 MBN 0.8975
173 39J 0.8975
174 9A7 0.8973
175 MMQ 0.8968
176 MLI 0.8968
177 PUT 0.8965
178 DE2 0.8964
179 1SP 0.8963
180 A2Q 0.8958
181 TMO 0.8958
182 MCH 0.8956
183 WOT 0.8955
184 3PY 0.8954
185 MTD 0.8953
186 DSN 0.8952
187 2EZ 0.8942
188 CYH 0.8940
189 DMG 0.8939
190 CXL 0.8936
191 MLA 0.8931
192 03S 0.8927
193 FJO 0.8923
194 GB 0.8920
195 HVQ 0.8914
196 HAI 0.8914
197 KSW 0.8906
198 V1L 0.8905
199 2RA 0.8903
200 SMB 0.8895
201 1DH 0.8891
202 7EX 0.8883
203 4AX 0.8880
204 2IM 0.8879
205 FPO 0.8877
206 HHN 0.8877
207 8CL 0.8877
208 C2N 0.8872
209 A3B 0.8870
210 DBB 0.8858
211 TAU 0.8854
212 3HR 0.8851
213 DCY 0.8845
214 GXE 0.8844
215 C5J 0.8841
216 MLM 0.8836
217 AAE 0.8820
218 PPF 0.8820
219 DSS 0.8819
220 HGW 0.8817
221 8FH 0.8814
222 TAY 0.8814
223 2HP 0.8809
224 TBU 0.8809
225 BTL 0.8806
226 L60 0.8805
227 8X3 0.8798
228 ETM 0.8798
229 3HL 0.8798
230 FUS 0.8793
231 9XN 0.8790
232 XPO 0.8784
233 COM 0.8783
234 2HE 0.8782
235 HLT 0.8780
236 2PA 0.8779
237 IVA 0.8778
238 ISU 0.8768
239 TTO 0.8759
240 93B 0.8757
241 BF4 0.8745
242 PO4 0.8726
243 POA 0.8703
244 9SB 0.8670
245 WO6 0.8668
246 P7I 0.8668
247 P2D 0.8666
248 EFS 0.8658
249 ART 0.8591
250 280 0.8555
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5Y4K; Ligand: AKR; 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: 5y4k.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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