Receptor
PDB id Resolution Class Description Source Keywords
5XH3 1.3 Å EC: 3.1.1.101 CRYSTAL STRUCTURE OF A NOVEL PET HYDROLASE R103G/S131A MUTAN COMPLEX WITH HEMT FROM IDEONELLA SAKAIENSIS 201-F6 IDEONELLA SAKAIENSIS (STRAIN 201-F6) POLY(ETHYLENE TEREPHTHALATE) HYDROLASE SUBSTRATE BINDING IHYDROLASE
Ref.: STRUCTURAL INSIGHT INTO CATALYTIC MECHANISM OF PET NAT COMMUN V. 8 2106 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:302;
A:303;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL A:304;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
856 A:301;
Valid;
none;
submit data
224.21 C11 H12 O5 COC(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XH2 1.2 Å EC: 3.1.1.101 CRYSTAL STRUCTURE OF A NOVEL PET HYDROLASE R103G/S131A MUTAN COMPLEX WITH PNP FROM IDEONELLA SAKAIENSIS 201-F6 IDEONELLA SAKAIENSIS (STRAIN 201-F6) POLY(ETHYLENE TEREPHTHALATE) HYDROLASE SUBSTRATE BINDING IHYDROLASE
Ref.: STRUCTURAL INSIGHT INTO CATALYTIC MECHANISM OF PET NAT COMMUN V. 8 2106 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5XH2 - NPO C6 H5 N O3 c1cc(ccc1[....
2 5XH3 - 856 C11 H12 O5 COC(=O)c1c....
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 5XH2 - NPO C6 H5 N O3 c1cc(ccc1[....
2 5XH3 - 856 C11 H12 O5 COC(=O)c1c....
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: 856; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 856 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 856; Similar ligands found: 141
No: Ligand Similarity coefficient
1 J1K 0.9498
2 RPN 0.9385
3 RYY 0.9306
4 JMM 0.9301
5 RYV 0.9297
6 K3D 0.9229
7 AD6 0.9212
8 9NB 0.9208
9 4UM 0.9203
10 5O6 0.9148
11 HMZ 0.9142
12 GJG 0.9140
13 DVK 0.9139
14 LEG 0.9132
15 F02 0.9124
16 B15 0.9119
17 WDW 0.9108
18 3O5 0.9108
19 A8D 0.9101
20 TVZ 0.9086
21 K3T 0.9078
22 4HG 0.9068
23 R7T 0.9067
24 U4J 0.9063
25 RYJ 0.9061
26 4CN 0.9058
27 CT0 0.9054
28 VC3 0.9053
29 RZ0 0.9038
30 14N 0.9037
31 KU1 0.9028
32 27K 0.9026
33 A9B 0.9026
34 OLU 0.9023
35 1OT 0.9021
36 5TT 0.9017
37 ESJ 0.9012
38 EZ1 0.9010
39 2JP 0.9008
40 A05 0.9005
41 5H6 0.8991
42 6P3 0.8988
43 7KE 0.8984
44 NPS 0.8979
45 NPX 0.8975
46 SJK 0.8974
47 8V8 0.8947
48 M25 0.8943
49 BFL 0.8940
50 5NR 0.8938
51 M28 0.8930
52 UN9 0.8930
53 3W3 0.8923
54 L4K 0.8921
55 9JH 0.8904
56 20N 0.8900
57 S7S 0.8897
58 0LA 0.8894
59 PQS 0.8894
60 8EU 0.8893
61 JVD 0.8885
62 3W6 0.8884
63 TEF 0.8875
64 109 0.8875
65 4AU 0.8868
66 VD9 0.8861
67 5RD 0.8856
68 7N8 0.8856
69 I3E 0.8855
70 PPN 0.8853
71 5SJ 0.8852
72 PB2 0.8851
73 RKY 0.8850
74 BXS 0.8841
75 6DH 0.8839
76 9VQ 0.8836
77 N4E 0.8828
78 A6Z 0.8825
79 5M2 0.8822
80 6SD 0.8822
81 JL7 0.8820
82 HHB 0.8810
83 BX4 0.8809
84 4I8 0.8808
85 KOH 0.8806
86 T1N 0.8806
87 QTK 0.8803
88 K4T 0.8799
89 BP5 0.8798
90 K7H 0.8787
91 N9M 0.8786
92 S0A 0.8783
93 EP1 0.8781
94 A98 0.8778
95 Q2S 0.8778
96 VFJ 0.8777
97 TVC 0.8776
98 3UF 0.8776
99 68C 0.8768
100 MPU 0.8767
101 4BX 0.8767
102 NEU 0.8766
103 BVS 0.8764
104 Q92 0.8763
105 250 0.8757
106 KWV 0.8756
107 8YH 0.8756
108 4MP 0.8751
109 CX5 0.8742
110 EE8 0.8741
111 36M 0.8727
112 YZ9 0.8718
113 2L1 0.8713
114 OJM 0.8712
115 0XR 0.8709
116 HPK 0.8708
117 HDI 0.8704
118 QTD 0.8699
119 M29 0.8698
120 A4Z 0.8695
121 JW8 0.8688
122 EEK 0.8688
123 00G 0.8686
124 C0V 0.8678
125 1AJ 0.8677
126 SYD 0.8674
127 S1C 0.8664
128 7ZO 0.8656
129 1Q1 0.8655
130 DUL 0.8645
131 3DE 0.8640
132 1BW 0.8636
133 MQR 0.8633
134 7AP 0.8624
135 NFZ 0.8619
136 7PS 0.8591
137 F91 0.8579
138 FQY 0.8561
139 3N0 0.8549
140 SQG 0.8543
141 35K 0.8536
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5XH2; Ligand: NPO; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 5xh2.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3QM1 ZYC 17.1756
2 3QM1 ZYC 17.1756
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