Receptor
PDB id Resolution Class Description Source Keywords
5JSP 2.2 Å EC: 4.4.1.3 NEW MECHANISTIC INSIGHT FROM SUBSTRATE AND PRODUCT BOUND STR THE METAL-DEPENDENT DIMETHYLSULFONIOPROPIONATE LYASE DDDQ RUEGERIA LACUSCAERULENSIS (STRAIN DSM KCTC 2953 / ITI-1157) DIMETHYLSULFONIOPROPIONATE LYASE CUPIN METALLOENZYME
Ref.: NEW MECHANISTIC INSIGHT FROM SUBSTRATE- AND PRODUCT STRUCTURES OF THE METAL-DEPENDENT DIMETHYLSULFONIOP LYASE DDDQ. BIOCHEMISTRY V. 55 6162 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BR B:303;
A:303;
 Invalid;
Invalid;
 none;
none;
 submit data
79.904 Br [Br-]
DQY A:302;
B:302;
 Valid;
Valid;
 none;
none;
 submit data
136.213 C5 H12 O2 S CS(C)...
CL B:304;
B:305;
B:306;
A:304;
A:305;
A:306;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
FE A:301;
B:301;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
55.845 Fe [Fe+3...
GOL A:307;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JSP 2.2 Å EC: 4.4.1.3 NEW MECHANISTIC INSIGHT FROM SUBSTRATE AND PRODUCT BOUND STR THE METAL-DEPENDENT DIMETHYLSULFONIOPROPIONATE LYASE DDDQ RUEGERIA LACUSCAERULENSIS (STRAIN DSM KCTC 2953 / ITI-1157) DIMETHYLSULFONIOPROPIONATE LYASE CUPIN METALLOENZYME
Ref.: NEW MECHANISTIC INSIGHT FROM SUBSTRATE- AND PRODUCT STRUCTURES OF THE METAL-DEPENDENT DIMETHYLSULFONIOP LYASE DDDQ. BIOCHEMISTRY V. 55 6162 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5JSR - AKR C3 H4 O2 C=CC(=O)O
2 5JSP - DQY C5 H12 O2 S CS(C)CCC(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5JSR - AKR C3 H4 O2 C=CC(=O)O
2 5JSP - DQY C5 H12 O2 S CS(C)CCC(=....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5JSR - AKR C3 H4 O2 C=CC(=O)O
2 5JSP - DQY C5 H12 O2 S CS(C)CCC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DQY; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DQY 1 1
2 4MV 0.44 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: DQY; Similar ligands found: 234
No: Ligand Similarity coefficient
1 FUM 0.9775
2 SIN 0.9744
3 HX2 0.9740
4 SHF 0.9695
5 H95 0.9691
6 SHO 0.9663
7 6NA 0.9620
8 DAV 0.9604
9 OKG 0.9591
10 X1S 0.9559
11 3PP 0.9534
12 2RH 0.9495
13 LMR 0.9475
14 LEA 0.9465
15 ABU 0.9444
16 PGA 0.9444
17 A8C 0.9418
18 GLY GLY 0.9411
19 TEO 0.9410
20 MLT 0.9410
21 VKC 0.9366
22 GLU 0.9350
23 PG3 0.9332
24 OAA 0.9328
25 GLN 0.9325
26 OK7 0.9306
27 COI 0.9301
28 3SS 0.9299
29 DYA 0.9290
30 ASP 0.9287
31 PSE 0.9265
32 OEG 0.9263
33 BUB 0.9257
34 SSN 0.9249
35 1GP 0.9247
36 AG2 0.9238
37 PEP 0.9236
38 G3H 0.9232
39 GZ3 0.9230
40 R67 0.9230
41 0VT 0.9208
42 16D 0.9207
43 LTL 0.9206
44 GUA 0.9206
45 HSO 0.9203
46 EOU 0.9195
47 1KA 0.9195
48 BHH 0.9188
49 LEU 0.9177
50 G3P 0.9171
51 1SH 0.9170
52 PG0 0.9168
53 ASN 0.9163
54 ACA 0.9162
55 JYD 0.9162
56 49F 0.9158
57 PGH 0.9154
58 5XA 0.9151
59 3OM 0.9149
60 N6C 0.9141
61 SD4 0.9133
62 KMT 0.9118
63 9ON 0.9118
64 2CO 0.9117
65 CSS 0.9117
66 AL0 0.9113
67 HL5 0.9109
68 DE5 0.9107
69 GGL 0.9101
70 CYX 0.9095
71 13P 0.9093
72 3OL 0.9086
73 KVV 0.9083
74 NF3 0.9081
75 CCE 0.9074
76 GP9 0.9062
77 2HG 0.9062
78 DGN 0.9061
79 3SL 0.9059
80 HE2 0.9057
81 HSM 0.9050
82 OCT 0.9042
83 ZGL 0.9038
84 HCS 0.9037
85 AKG 0.9036
86 PUT 0.9035
87 O8Y 0.9030
88 OPE 0.9026
89 S2G 0.9025
90 HSE 0.9023
91 9YL 0.9022
92 MED 0.9021
93 0V5 0.9019
94 A20 0.9018
95 KMH 0.9017
96 IPU 0.9012
97 4LR 0.9009
98 7CL 0.9009
99 URO 0.9008
100 ZBT 0.9002
101 MET 0.9000
102 TZL 0.8989
103 OGA 0.8988
104 ISZ 0.8979
105 PE9 0.8972
106 AML 0.8970
107 129 0.8966
108 XBT 0.8960
109 PBC 0.8956
110 BNS 0.8950
111 ETX 0.8943
112 CCD 0.8942
113 7BC 0.8941
114 FBJ 0.8940
115 TAR 0.8938
116 K34 0.8935
117 PEQ 0.8935
118 SME 0.8926
119 7WG 0.8925
120 M4T 0.8921
121 ORN 0.8912
122 258 0.8908
123 BEN 0.8906
124 PHU 0.8904
125 CFI 0.8899
126 3PG 0.8899
127 IHG 0.8899
128 FQI 0.8888
129 TZC 0.8886
130 BEZ 0.8880
131 CHH 0.8879
132 IP8 0.8878
133 1SA 0.8875
134 JBN 0.8874
135 AT3 0.8872
136 BXO 0.8869
137 TLA 0.8865
138 GPJ 0.8863
139 LYS 0.8861
140 AHB 0.8860
141 PRA 0.8855
142 DGL 0.8855
143 TP5 0.8851
144 PIM 0.8849
145 273 0.8846
146 NLE 0.8845
147 C21 0.8845
148 BAM 0.8833
149 PAC 0.8827
150 F9P 0.8820
151 TPA 0.8819
152 NIZ 0.8818
153 SRT 0.8815
154 FBM 0.8814
155 XRG 0.8809
156 PRO 0.8804
157 SPA 0.8803
158 HG3 0.8790
159 NCA 0.8786
160 GPF 0.8778
161 BMD 0.8776
162 J9N 0.8772
163 MZW 0.8771
164 HDA 0.8769
165 QSC 0.8768
166 BP9 0.8764
167 650 0.8763
168 6PC 0.8761
169 NYL 0.8760
170 PEA 0.8759
171 M58 0.8758
172 AC0 0.8757
173 CXF 0.8753
174 9X7 0.8748
175 M3H 0.8746
176 2PC 0.8745
177 M45 0.8745
178 GJZ 0.8743
179 PLU 0.8743
180 HIS 0.8740
181 PCA 0.8740
182 ITU 0.8739
183 BHO 0.8738
184 GOJ 0.8737
185 FAN 0.8736
186 NTN 0.8733
187 PZA 0.8733
188 SLP 0.8732
189 UNU 0.8731
190 PHB 0.8730
191 M6W 0.8728
192 HBD 0.8728
193 JZ5 0.8720
194 NPO 0.8720
195 B40 0.8717
196 PAB 0.8715
197 SEP 0.8711
198 SMV 0.8708
199 14J 0.8708
200 YCP 0.8707
201 JAB 0.8706
202 BUA 0.8705
203 MTG 0.8703
204 MPD 0.8703
205 OTR 0.8695
206 2PN 0.8694
207 NBZ 0.8689
208 NIO 0.8688
209 AAE 0.8684
210 MSF 0.8679
211 PZI 0.8679
212 MLA 0.8668
213 XYL 0.8662
214 MAE 0.8659
215 2AS 0.8654
216 MTD 0.8638
217 MLI 0.8634
218 PBZ 0.8632
219 LLQ 0.8632
220 BAL 0.8622
221 PYC 0.8621
222 SS1 0.8619
223 UY7 0.8597
224 3Q7 0.8593
225 RSO 0.8587
226 FOA 0.8584
227 3OC 0.8568
228 J9T 0.8568
229 AC6 0.8566
230 DSS 0.8565
231 4MA 0.8564
232 XLS 0.8562
233 GAB 0.8550
234 IVA 0.8537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JSP; Ligand: DQY; 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: 5jsp.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5JSP; Ligand: DQY; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 5jsp.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 6A55 DQY 12.5
APoc FAQ
Feedback