Receptor
PDB id Resolution Class Description Source Keywords
5ZRS 1.4 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF PET-DEGRADING CUTINASE CUT190 S176A/S22 MUTANT IN MONOETHYL ADIPATE BOUND STATE SACCHAROMONOSPORA VIRIDIS POLYESTERASE ALPHA/BETA-HYDROLASE FOLD PROTEIN ENGINEERINGTHERMOSTABILITY HYDROLASE
Ref.: STRUCTURAL DYNAMICS OF THE PET-DEGRADING CUTINASE-L ENZYME FROM SACCHAROMONOSPORA VIRIDIS AHK190 IN SUBSTRATE-BOUND STATES ELUCIDATES THE CA2+-DRIVEN C CYCLE. BIOCHEMISTRY V. 57 5289 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:402;
A:404;
A:403;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
65.409 Zn [Zn+2...
GOL A:406;
A:407;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
CA A:405;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
9J6 A:401;
 Valid;
 none;
 submit data
174.194 C8 H14 O4 CCOC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ZRR 1.34 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF PET-DEGRADING CUTINASE CUT190 S176A/S22 MUTANT IN MONOETHYL SUCCINATE BOUND STATE SACCHAROMONOSPORA VIRIDIS POLYESTERASE ALPHA/BETA-HYDROLASE FOLD PROTEIN ENGINEERINGTHERMOSTABILITY HYDROLASE
Ref.: STRUCTURAL DYNAMICS OF THE PET-DEGRADING CUTINASE-L ENZYME FROM SACCHAROMONOSPORA VIRIDIS AHK190 IN SUBSTRATE-BOUND STATES ELUCIDATES THE CA2+-DRIVEN C CYCLE. BIOCHEMISTRY V. 57 5289 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 5ZRR - 9J3 C6 H10 O4 CCOC(=O)CC....
2 5ZRS - 9J6 C8 H14 O4 CCOC(=O)CC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 6AID - 9YL C5 H10 O3 CCOC(=O)[C....
2 5ZRR - 9J3 C6 H10 O4 CCOC(=O)CC....
3 5ZRS - 9J6 C8 H14 O4 CCOC(=O)CC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6AID - 9YL C5 H10 O3 CCOC(=O)[C....
2 6THT - CIT C6 H8 O7 C(C(=O)O)C....
3 5XH2 - NPO C6 H5 N O3 c1cc(ccc1[....
4 5XH3 - 856 C11 H12 O5 COC(=O)c1c....
5 5ZRR - 9J3 C6 H10 O4 CCOC(=O)CC....
6 5ZRS - 9J6 C8 H14 O4 CCOC(=O)CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9J6; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 9J6 1 1
2 9J3 0.580645 0.916667
3 0L1 0.538462 0.68
4 PML 0.5 0.72
5 6NA 0.483871 0.653846
6 AZ1 0.482759 0.692308
7 SHV 0.46875 0.692308
8 OCA 0.454545 0.666667
9 11A 0.441176 0.666667
10 DAO 0.441176 0.666667
11 KNA 0.441176 0.666667
12 PLM 0.441176 0.666667
13 F15 0.441176 0.666667
14 DKA 0.441176 0.666667
15 EW8 0.441176 0.666667
16 MYR 0.441176 0.666667
17 F23 0.441176 0.666667
18 TDA 0.441176 0.666667
19 X90 0.441176 0.666667
20 STE 0.441176 0.666667
21 DCR 0.441176 0.666667
22 SHO 0.40625 0.653846
23 12H 0.4 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: 9J6; Similar ligands found: 165
No: Ligand Similarity coefficient
1 4DI 0.9467
2 6HN 0.9409
3 ALY 0.9341
4 API 0.9330
5 LPB 0.9312
6 ENV 0.9296
7 N8C 0.9287
8 ENW 0.9272
9 MLY 0.9267
10 ARG 0.9255
11 E8U 0.9234
12 SPD 0.9225
13 HRG 0.9214
14 IJ6 0.9207
15 GVA 0.9197
16 GRQ 0.9190
17 M3L 0.9185
18 011 0.9173
19 NPI 0.9168
20 DHH 0.9168
21 XRX 0.9168
22 LPA 0.9165
23 D10 0.9149
24 ODI 0.9148
25 OKP 0.9137
26 4JK 0.9124
27 8AC 0.9122
28 DAR 0.9119
29 TEG 0.9113
30 7XA 0.9106
31 4YZ 0.9103
32 EGV 0.9100
33 DIA 0.9095
34 26P 0.9088
35 CLT 0.9085
36 GGG 0.9080
37 6XA 0.9069
38 MLZ 0.9064
39 5PV 0.9056
40 GGB 0.9038
41 FXY 0.9035
42 D53 0.9030
43 DA2 0.9014
44 HAR 0.9008
45 EXY 0.9001
46 64Z 0.8993
47 XI7 0.8990
48 OC9 0.8988
49 MGB 0.8987
50 CIR 0.8967
51 RED 0.8962
52 KPV 0.8959
53 KAP 0.8958
54 ZZU 0.8957
55 37Z 0.8956
56 JX7 0.8951
57 A5P 0.8945
58 RGP 0.8944
59 HPL 0.8940
60 OKS 0.8936
61 3KJ 0.8935
62 XOG 0.8931
63 3GZ 0.8920
64 1PS 0.8904
65 IAR 0.8894
66 NOT 0.8891
67 58X 0.8884
68 NRG 0.8883
69 BZM 0.8881
70 M1T 0.8875
71 UN1 0.8874
72 U4G 0.8874
73 N9M 0.8870
74 HNE 0.8868
75 MVH 0.8865
76 FZ3 0.8863
77 DE1 0.8861
78 9VQ 0.8850
79 0V7 0.8847
80 DLT 0.8847
81 4TB 0.8844
82 SB7 0.8843
83 GLY GLY GLY 0.8842
84 ILO 0.8840
85 OYA 0.8832
86 JF5 0.8829
87 OJD 0.8829
88 RES 0.8827
89 BGT 0.8825
90 IJ1 0.8819
91 2NP 0.8817
92 JKK 0.8807
93 MRU 0.8798
94 0V8 0.8796
95 5RP 0.8796
96 HLP 0.8795
97 6C5 0.8791
98 NFZ 0.8790
99 8SZ 0.8790
100 WT2 0.8787
101 SZ7 0.8786
102 LXP 0.8781
103 5TO 0.8780
104 S0F 0.8775
105 AE3 0.8772
106 DA3 0.8771
107 S6P 0.8769
108 DNN 0.8768
109 KQY 0.8768
110 CUW 0.8762
111 1AE 0.8759
112 PUW 0.8757
113 37E 0.8751
114 OOG 0.8741
115 PRO GLY 0.8740
116 VUR 0.8738
117 0QA 0.8730
118 QFJ 0.8729
119 HJD 0.8727
120 DX5 0.8722
121 11C 0.8718
122 LYS 0.8717
123 PMV 0.8712
124 C82 0.8712
125 2J3 0.8710
126 1N5 0.8709
127 ZE7 0.8705
128 J4K 0.8701
129 MF3 0.8701
130 6C8 0.8698
131 AHL 0.8697
132 LL2 0.8695
133 AG2 0.8693
134 6C4 0.8684
135 TPM 0.8679
136 HPO 0.8679
137 A7Q 0.8677
138 Z70 0.8677
139 KPC 0.8677
140 R5P 0.8676
141 P93 0.8673
142 FB6 0.8665
143 3CX 0.8663
144 6FR 0.8661
145 6C9 0.8661
146 DMA 0.8658
147 A8K 0.8658
148 5OY 0.8655
149 ASF 0.8652
150 MHN 0.8652
151 HX8 0.8646
152 2FM 0.8643
153 BOW 0.8637
154 6FG 0.8633
155 EPE 0.8629
156 SB9 0.8629
157 YIE 0.8621
158 9GB 0.8618
159 TX4 0.8613
160 YPN 0.8612
161 5KJ 0.8612
162 JPQ 0.8611
163 HPN 0.8576
164 M3B 0.8565
165 LUQ 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ZRR; Ligand: 9J3; 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: 5zrr.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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