Receptor
PDB id Resolution Class Description Source Keywords
4DI9 1.35 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF THE D248A MUTANT OF 2-PYRONE-4,6-DICARB ACID HYDROLASE FROM SPHINGOMONAS PAUCIMOBILIS COMPLEXED WITS UBSTRATE AT PH 6.5 SPHINGOMONAS PAUCIMOBILIS HYDROLASE
Ref.: STRUCTURE AND CATALYTIC MECHANISM OF LIGI: INSIGHT AMIDOHYDROLASE ENZYMES OF COG3618 AND LIGNIN DEGRAD BIOCHEMISTRY V. 51 3497 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0GY A:401;
 Valid;
 none;
 submit data
202.118 C7 H6 O7 C(=C(...
ACT A:402;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DI8 1.81 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF THE D248A MUTANT OF 2-PYRONE-4,6-DICARB ACID HYDROLASE FROM SPHINGOMONAS PAUCIMOBILIS COMPLEXED WITS UBSTRATE AT PH 8.5 SPHINGOMONAS PAUCIMOBILIS HYDROLASE
Ref.: STRUCTURE AND CATALYTIC MECHANISM OF LIGI: INSIGHT AMIDOHYDROLASE ENZYMES OF COG3618 AND LIGNIN DEGRAD BIOCHEMISTRY V. 51 3497 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 4DI8 - 0GZ C7 H4 O6 C1=C(C=C(O....
2 4DI9 - 0GY C7 H6 O7 C(=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 261 families.
1 4DI8 - 0GZ C7 H4 O6 C1=C(C=C(O....
2 4DI9 - 0GY C7 H6 O7 C(=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 214 families.
1 4DI8 - 0GZ C7 H4 O6 C1=C(C=C(O....
2 4DI9 - 0GY C7 H6 O7 C(=C(C=C(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0GY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0GY 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 0GY; Similar ligands found: 192
No: Ligand Similarity coefficient
1 NQM 0.9798
2 0GZ 0.9457
3 HCA 0.9392
4 NLG 0.9383
5 TRC 0.9343
6 8VE 0.9255
7 6XI 0.9234
8 HLD 0.9231
9 ALA LEU 0.9203
10 DNC 0.9179
11 OTD 0.9173
12 FLC 0.9165
13 V6F 0.9165
14 7WR 0.9162
15 8VN 0.9145
16 K2P 0.9112
17 GLY LEU 0.9085
18 LT8 0.9059
19 AIN 0.9057
20 GV9 0.9049
21 RD4 0.9029
22 61O 0.9023
23 KDO 0.9018
24 AQK 0.9017
25 PDC 0.9008
26 S2T 0.9002
27 8WZ 0.9000
28 NCD 0.8999
29 EDM 0.8998
30 NIG 0.8991
31 P8D 0.8985
32 60Q 0.8984
33 CIT 0.8971
34 J01 0.8968
35 1AL 0.8967
36 JKZ 0.8966
37 M5N 0.8961
38 F12 0.8956
39 49N 0.8948
40 2C0 0.8941
41 5VJ 0.8937
42 ZZ8 0.8926
43 JR2 0.8923
44 SR4 0.8922
45 F69 0.8914
46 1Z8 0.8910
47 DOR 0.8906
48 NLQ 0.8902
49 2CG 0.8898
50 EKN 0.8897
51 ORO 0.8896
52 FBG 0.8892
53 ICT 0.8891
54 49O 0.8881
55 D1X 0.8879
56 GLY PRO 0.8877
57 TNF 0.8876
58 K3Y 0.8876
59 4WK 0.8873
60 8WQ 0.8871
61 PD2 0.8871
62 S7B 0.8865
63 OXC 0.8864
64 QPR 0.8863
65 DNF 0.8860
66 TNL 0.8859
67 S3P 0.8856
68 1X7 0.8853
69 VNL 0.8853
70 CCB 0.8851
71 AOR 0.8846
72 6R8 0.8844
73 FWB 0.8844
74 PRZ 0.8843
75 FA6 0.8842
76 AW5 0.8841
77 5WY 0.8841
78 MBG 0.8837
79 GDE 0.8837
80 4ME 0.8837
81 34D 0.8837
82 S3B 0.8830
83 II6 0.8823
84 692 0.8822
85 6W6 0.8820
86 SYR 0.8815
87 3MB 0.8814
88 67X 0.8811
89 TRA 0.8806
90 KDF 0.8802
91 UAN 0.8801
92 NZ3 0.8797
93 87L 0.8796
94 90J 0.8784
95 GTC 0.8782
96 GLY MET 0.8782
97 DG2 0.8778
98 OKM 0.8774
99 3AL 0.8773
100 ALA GLU 0.8770
101 PRE 0.8768
102 42C 0.8768
103 NZ2 0.8767
104 MJ2 0.8766
105 ALA DGL 0.8765
106 A13 0.8754
107 QMS 0.8752
108 CSN 0.8750
109 40H 0.8747
110 CKU 0.8745
111 2ZQ 0.8745
112 512 0.8744
113 HNQ 0.8744
114 7ZE 0.8743
115 G01 0.8741
116 KAI 0.8741
117 1PL 0.8738
118 8G0 0.8733
119 FBU 0.8732
120 7FF 0.8731
121 TQU 0.8731
122 5ZZ 0.8730
123 OMD 0.8728
124 MZM 0.8728
125 QM1 0.8727
126 BCK 0.8726
127 7I2 0.8726
128 8GK 0.8718
129 O2A 0.8717
130 791 0.8713
131 KYA 0.8708
132 AM1 0.8699
133 463 0.8695
134 XQK 0.8695
135 9UG 0.8695
136 9X5 0.8693
137 8XQ 0.8693
138 URC 0.8687
139 NFQ 0.8683
140 9AP 0.8681
141 Z5P 0.8681
142 A9O 0.8678
143 1FF 0.8671
144 2ED 0.8669
145 LDR 0.8667
146 M0Q 0.8665
147 AS3 0.8662
148 NLA 0.8662
149 BK9 0.8656
150 HJ8 0.8650
151 FOT 0.8648
152 MHK 0.8648
153 ONR 0.8646
154 C2U 0.8645
155 4A5 0.8643
156 UFV 0.8639
157 MB1 0.8637
158 KIB 0.8633
159 AKH 0.8631
160 B2Y 0.8626
161 I7A 0.8624
162 67Y 0.8621
163 6DP 0.8621
164 QSH 0.8620
165 2D3 0.8620
166 2AL 0.8619
167 MNP 0.8618
168 4KL 0.8617
169 FE DB1 0.8613
170 AMQ 0.8608
171 790 0.8606
172 SBI 0.8603
173 0F9 0.8601
174 4XY 0.8598
175 52C 0.8595
176 GAL 0.8594
177 M3Q 0.8593
178 VXX 0.8581
179 GTR 0.8580
180 INE 0.8579
181 IJZ 0.8578
182 I6G 0.8578
183 N2Z 0.8577
184 3MG 0.8566
185 6BL 0.8563
186 39U 0.8558
187 4AV 0.8547
188 MOK 0.8545
189 KDG 0.8518
190 TWO 0.8517
191 149 0.8515
192 5OF 0.8515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DI8; Ligand: 0GY; 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: 4di8.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DI8; Ligand: 0GZ; 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: 4di8.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DI8; Ligand: 0GZ; 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: 4di8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4DI8; Ligand: 0GY; 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: 4di8.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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