Receptor
PDB id Resolution Class Description Source Keywords
5JIB 1.86 Å EC: 3.1.1.41 CRYSTAL STRUCTURE OF THE THERMOTOGA MARITIMA ACETYL ESTERASE COMPLEX WITH A SUBSTRATE ANALOG THERMOTOGA MARITIMA (STRAIN ATCC 43589DSM 3109 / JCM 10099) HYDROLASE CARBOHYDRATE METABOLISM CEPHALOSPORIN DEACETYLASROSSMANN FOLD
Ref.: CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA ACETYL EST COMPLEX WITH A SUBSTRATE ANALOG: INSIGHTS INTO THE DISTINCTIVE SUBSTRATE SPECIFICITY IN THE CE7 CARBOH ESTERASE FAMILY BIOCHEM. BIOPHYS. RES. V. 476 63 2016 COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OIA C:400;
E:400;
F:400;
A:400;
B:400;
D:400;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
191.183 C10 H9 N O3 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JIB 1.86 Å EC: 3.1.1.41 CRYSTAL STRUCTURE OF THE THERMOTOGA MARITIMA ACETYL ESTERASE COMPLEX WITH A SUBSTRATE ANALOG THERMOTOGA MARITIMA (STRAIN ATCC 43589DSM 3109 / JCM 10099) HYDROLASE CARBOHYDRATE METABOLISM CEPHALOSPORIN DEACETYLASROSSMANN FOLD
Ref.: CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA ACETYL EST COMPLEX WITH A SUBSTRATE ANALOG: INSIGHTS INTO THE DISTINCTIVE SUBSTRATE SPECIFICITY IN THE CE7 CARBOH ESTERASE FAMILY BIOCHEM. BIOPHYS. RES. V. 476 63 2016 COMMUN.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5JIB - OIA C10 H9 N O3 c1ccc2c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5JIB - OIA C10 H9 N O3 c1ccc2c(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5JIB - OIA C10 H9 N O3 c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OIA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OIA 1 1
2 UJ6 0.428571 0.708333
Similar Ligands (3D)
Ligand no: 1; Ligand: OIA; Similar ligands found: 214
No: Ligand Similarity coefficient
1 IAC 0.9577
2 2C2 0.9482
3 BK9 0.9374
4 SRO 0.9359
5 BCU 0.9344
6 67Y 0.9327
7 ARP 0.9280
8 JJQ 0.9270
9 091 0.9246
10 0JD 0.9235
11 61M 0.9229
12 TSS 0.9221
13 M3Q 0.9219
14 RM1 0.9215
15 R8Y 0.9209
16 FLC 0.9185
17 OTD 0.9184
18 CSN 0.9183
19 NVU 0.9180
20 9BF 0.9173
21 87L 0.9161
22 HA5 0.9158
23 3VW 0.9157
24 QMS 0.9149
25 0LH 0.9147
26 IOS 0.9146
27 9R5 0.9145
28 8RK 0.9142
29 JHY 0.9131
30 15N 0.9128
31 JXW 0.9122
32 CIT 0.9103
33 4VY 0.9094
34 JYT 0.9084
35 IOP 0.9083
36 GLG 0.9048
37 XQK 0.9041
38 JXZ 0.9034
39 5WU 0.9034
40 ANU 0.9032
41 GLY PRO 0.9029
42 GC2 0.9027
43 57O 0.9027
44 W81 0.9023
45 6XI 0.9021
46 ALA PRO 0.9017
47 C53 0.9016
48 I2E 0.9013
49 XDE 0.9003
50 NAG 0.8996
51 GT0 0.8994
52 5HY 0.8992
53 XEN 0.8988
54 F31 0.8986
55 EDR 0.8974
56 2MN 0.8969
57 S7A 0.8968
58 PTU 0.8967
59 790 0.8966
60 TRP 0.8963
61 FXH 0.8952
62 BGC 0.8947
63 4A5 0.8944
64 2JX 0.8939
65 JYK 0.8936
66 9VZ 0.8935
67 KWH 0.8932
68 NGO 0.8931
69 NLA 0.8930
70 0A9 0.8929
71 6FZ 0.8926
72 AVO 0.8925
73 GSY 0.8918
74 7FF 0.8914
75 B3U 0.8911
76 DTR 0.8904
77 8XL 0.8896
78 EGR 0.8892
79 OMD 0.8890
80 JXK 0.8884
81 G1P 0.8882
82 7A2 0.8881
83 VYM 0.8880
84 ICT 0.8879
85 RJY 0.8873
86 2SX 0.8871
87 XX3 0.8870
88 EN1 0.8866
89 MMA 0.8864
90 NBB 0.8853
91 EXR 0.8852
92 LGC 0.8848
93 AVR 0.8847
94 NHG 0.8845
95 7MX 0.8837
96 MMS 0.8837
97 X8Z 0.8837
98 GLC 0.8836
99 PBA 0.8833
100 RD4 0.8833
101 GYP 0.8830
102 8VN 0.8828
103 AIN 0.8819
104 A09 0.8815
105 9F8 0.8812
106 PHE 0.8811
107 MQB 0.8807
108 LTN 0.8804
109 PMP 0.8800
110 PLP 0.8799
111 JY2 0.8797
112 HIC 0.8790
113 7Y3 0.8788
114 HIS 0.8787
115 NGT 0.8786
116 CCB 0.8782
117 GRO 0.8778
118 3AL 0.8777
119 CX4 0.8775
120 GCB 0.8771
121 0W8 0.8770
122 0OC 0.8767
123 MXN 0.8765
124 RMN 0.8761
125 3IL 0.8761
126 0UT 0.8758
127 DEW 0.8756
128 1Z8 0.8755
129 HFA 0.8751
130 S2T 0.8750
131 LT2 0.8749
132 ASC 0.8743
133 BHO 0.8743
134 ISZ 0.8734
135 FIX 0.8734
136 9RH 0.8730
137 F06 0.8729
138 JYW 0.8728
139 NFM 0.8726
140 OHP 0.8719
141 SER PRO 0.8718
142 DA3 0.8717
143 YPN 0.8717
144 OW7 0.8714
145 KYN 0.8713
146 PF1 0.8711
147 BZQ 0.8708
148 FF3 0.8705
149 HDH 0.8699
150 PBN 0.8697
151 KWQ 0.8689
152 EPR 0.8688
153 DY8 0.8686
154 TRC 0.8685
155 BM3 0.8683
156 2FY 0.8682
157 0OL 0.8682
158 PZP 0.8676
159 30G 0.8666
160 FHC 0.8664
161 GLO 0.8662
162 KW8 0.8662
163 SSC 0.8660
164 MP5 0.8658
165 7UC 0.8657
166 BZS 0.8655
167 GTV 0.8654
168 2L3 0.8653
169 4OG 0.8652
170 ISD 0.8651
171 A9O 0.8649
172 PPY 0.8649
173 JVN 0.8645
174 ENO 0.8645
175 GAL 0.8642
176 FUD 0.8640
177 TQL 0.8639
178 DIG 0.8636
179 1FF 0.8634
180 E35 0.8631
181 CLU 0.8631
182 TYR 0.8629
183 5DL 0.8628
184 ZZ2 0.8627
185 TRA 0.8625
186 2AL 0.8622
187 E79 0.8618
188 PFF 0.8616
189 KIF 0.8615
190 XI7 0.8613
191 GNL 0.8609
192 SMN 0.8608
193 HPT 0.8607
194 R9M 0.8606
195 2BQ 0.8606
196 CLT 0.8604
197 JXT 0.8598
198 GFP 0.8586
199 L21 0.8583
200 6DP 0.8582
201 GCO 0.8577
202 NZ2 0.8575
203 ISA 0.8574
204 1SV 0.8560
205 3G3 0.8557
206 NLQ 0.8556
207 ICB 0.8549
208 YIP 0.8548
209 IT9 0.8536
210 DAH 0.8534
211 M75 0.8531
212 NQM 0.8530
213 IFG 0.8529
214 HCA 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JIB; Ligand: OIA; 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: 5jib.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5JIB; Ligand: OIA; 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: 5jib.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5jib.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5jib.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5jib.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5JIB; Ligand: OIA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5jib.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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