Receptor
PDB id Resolution Class Description Source Keywords
6DXQ 2.02 Å EC: 4.2.1.83 CRYSTAL STRUCTURE OF THE LIGJ HYDRATASE PRODUCT COMPLEX WITH CARBOXY-4-HYDROXY-2-OXOADIPATE SPHINGOBIUM SP. SYK-6 HYDRATASE LIGNIN DEGRADATION LYASE
Ref.: STRUCTURE AND REACTION MECHANISM OF THE LIGJ HYDRAT ENZYME CRITICAL FOR THE BACTERIAL DEGRADATION OF LI THE PROTOCATECHUATE 4,5-CLEAVAGE PATHWAY. BIOCHEMISTRY V. 57 5841 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7QD D:402;
C:402;
A:402;
B:402;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
220.134 C7 H8 O8 C(C(=...
ZN B:401;
A:401;
C:401;
D:401;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6DXS 1.65 Å EC: 4.2.1.83 CRYSTAL STRUCTURE OF THE LIGJ HYDRATASE E284Q MUTANT SUBSTRA WITH (3Z)-2-KETO-4-CARBOXY-3-HEXENEDIOATE SPHINGOBIUM SP. SYK-6 HYDRATASE AMIDOHYDROLASE LYASE LYASE-LYASE INHIBITOR COMP
Ref.: STRUCTURE AND REACTION MECHANISM OF THE LIGJ HYDRAT ENZYME CRITICAL FOR THE BACTERIAL DEGRADATION OF LI THE PROTOCATECHUATE 4,5-CLEAVAGE PATHWAY. BIOCHEMISTRY V. 57 5841 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6DXQ - 7QD C7 H8 O8 C(C(=O)C(=....
2 6DXS - HJ7 C7 H6 O7 C(/C(=C/C(....
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 6DXQ - 7QD C7 H8 O8 C(C(=O)C(=....
2 6DXS - HJ7 C7 H6 O7 C(/C(=C/C(....
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 6DXQ - 7QD C7 H8 O8 C(C(=O)C(=....
2 6DXS - HJ7 C7 H6 O7 C(/C(=C/C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7QD; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 7QD 1 1
2 CIT 0.653846 0.958333
3 HCA 0.454545 0.92
Similar Ligands (3D)
Ligand no: 1; Ligand: 7QD; Similar ligands found: 171
No: Ligand Similarity coefficient
1 HJ7 0.9430
2 BZS 0.9345
3 HCT 0.9343
4 NLG 0.9319
5 NQM 0.9317
6 NLQ 0.9268
7 FLC 0.9258
8 ICT 0.9250
9 ING 0.9222
10 PRE 0.9123
11 P8D 0.9098
12 P4F 0.9072
13 NTC 0.9053
14 ALA LEU 0.9039
15 LHY 0.9034
16 7UZ 0.9025
17 T2D 0.8982
18 NZ2 0.8975
19 G88 0.8970
20 7O4 0.8961
21 AOR 0.8958
22 AOZ 0.8934
23 S2T 0.8934
24 NAG 0.8915
25 NDG 0.8908
26 TRC 0.8901
27 ISJ 0.8899
28 AVO 0.8897
29 DXG 0.8896
30 NIG 0.8889
31 G14 0.8886
32 F16 0.8881
33 NCD 0.8877
34 CSN 0.8874
35 GLY LEU 0.8871
36 3NF 0.8871
37 GAE 0.8864
38 MS8 0.8846
39 RKV 0.8838
40 XQB 0.8836
41 363 0.8834
42 5XR 0.8829
43 DJN 0.8824
44 ALA GLN 0.8824
45 NZ3 0.8823
46 ODK 0.8822
47 AVJ 0.8819
48 QUS 0.8818
49 5UK 0.8807
50 ALA PHE 0.8803
51 3CR 0.8800
52 MN9 0.8795
53 AVI 0.8791
54 2B4 0.8784
55 A2G 0.8781
56 K80 0.8781
57 GLR 0.8779
58 XYH 0.8778
59 GLY ASP 0.8774
60 K48 0.8774
61 DTR 0.8771
62 RSM 0.8760
63 VM1 0.8754
64 3XR 0.8747
65 DI6 0.8746
66 BZJ 0.8746
67 AZM 0.8741
68 TRP 0.8740
69 JF1 0.8739
70 SSC 0.8739
71 N4E 0.8733
72 RIS 0.8731
73 8NB 0.8729
74 RA7 0.8727
75 549 0.8725
76 0NX 0.8724
77 AQK 0.8724
78 2F6 0.8724
79 PUE 0.8719
80 YZM 0.8716
81 ALA GLU 0.8711
82 4NS 0.8711
83 78Y 0.8709
84 6KT 0.8709
85 HJH 0.8709
86 4I8 0.8709
87 X1R 0.8706
88 4NP 0.8705
89 2D2 0.8694
90 GO2 0.8693
91 ISC 0.8692
92 M72 0.8688
93 DLT 0.8683
94 DG2 0.8682
95 ALA DGL 0.8680
96 ZPF 0.8677
97 M5B 0.8677
98 NSG 0.8676
99 NGA 0.8675
100 EV2 0.8673
101 M5H 0.8671
102 1AL 0.8670
103 P80 0.8665
104 5SP 0.8663
105 RD4 0.8663
106 TT4 0.8663
107 ALA ZGL 0.8661
108 CCB 0.8661
109 D3G 0.8659
110 3S6 0.8656
111 9FH 0.8653
112 FCD 0.8651
113 2C0 0.8648
114 56D 0.8648
115 CXA 0.8646
116 MMN 0.8646
117 3R4 0.8645
118 AAN 0.8642
119 LFQ 0.8640
120 K4V 0.8637
121 NOK 0.8632
122 GCO 0.8632
123 5ZZ 0.8632
124 1SV 0.8631
125 EKN 0.8631
126 2UZ 0.8631
127 C53 0.8629
128 8NX 0.8628
129 9BF 0.8626
130 LL1 0.8625
131 23N 0.8624
132 657 0.8619
133 JCZ 0.8616
134 GNL 0.8609
135 TNG 0.8607
136 3MF 0.8604
137 Q06 0.8603
138 5GT 0.8602
139 RES 0.8595
140 0UL 0.8593
141 795 0.8590
142 5RP 0.8588
143 KMY 0.8586
144 DA3 0.8584
145 2OR 0.8583
146 L1T 0.8582
147 8D6 0.8581
148 JGM 0.8581
149 AQQ 0.8580
150 DER 0.8579
151 SOR 0.8577
152 1A7 0.8576
153 AMR 0.8573
154 CDT 0.8571
155 3GV 0.8570
156 AJ1 0.8564
157 BP7 0.8564
158 OW7 0.8560
159 4FF 0.8557
160 0A9 0.8556
161 DMO 0.8556
162 SER THR 0.8549
163 DEW 0.8549
164 F1X 0.8548
165 EUE 0.8547
166 9UL 0.8546
167 4BL 0.8546
168 PQZ 0.8536
169 PNP 0.8529
170 C4L 0.8526
171 YI6 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6DXS; Ligand: HJ7; 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: 6dxs.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6DXS; Ligand: HJ7; 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: 6dxs.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6DXS; Ligand: HJ7; 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: 6dxs.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6DXS; Ligand: HJ7; 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: 6dxs.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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