Receptor
PDB id Resolution Class Description Source Keywords
2CJZ 1.7 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF THE C472S MUTANT OF HUMAN PROTEIN TYROS PHOSPHATASE PTPN5 (STEP, STRIATUM ENRICHED PHOSPHATASE) IN W ITH PHOSPHOTYROSINE HOMO SAPIENS PROTEIN PHOSPHATASE STEP PTPN5 HYDROLASE PHOSPHATASE
Ref.: LARGE-SCALE STRUCTURAL ANALYSIS OF THE CLASSICAL HU PROTEIN TYROSINE PHOSPHATOME. CELL(CAMBRIDGE,MASS.) V. 136 352 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1538;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PTR A:1537;
Valid;
none;
submit data
261.168 C9 H12 N O6 P c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OVX 2.1 Å EC: 3.1.3.48 X-RAY CHARACTERIZATION OF STRIATAL-ENRICHED PROTEIN TYROSINE PHOSPHATASE INHIBITORS HOMO SAPIENS PHOSPHATASE ALZHEIMER-prime S DISEASE INHIBITOR PTPN5 HYDROLAS
Ref.: X-RAY CHARACTERIZATION AND STRUCTURE-BASED OPTIMIZA STRIATAL-ENRICHED PROTEIN TYROSINE PHOSPHATASE INHI J. MED. CHEM. V. 60 9299 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 2CJZ - PTR C9 H12 N O6 P c1cc(ccc1C....
2 5OVR Kd = 27.2 uM AXK C20 H17 Cl2 O5 P c1cc(cc(c1....
3 5OVX Kd = 31.4 uM AY5 C20 H17 Cl2 O5 P c1cc(cc(c1....
4 6H8R - FWB C10 H12 F3 N O C[C@@H](Cc....
5 5OW1 Kd = 70.4 uM AY8 C19 H21 F2 O4 P c1cc(cc(c1....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 6H8S - FSZ C13 H17 F3 N4 [H]/N=C(/N....
2 2CJZ - PTR C9 H12 N O6 P c1cc(ccc1C....
3 5OVR Kd = 27.2 uM AXK C20 H17 Cl2 O5 P c1cc(cc(c1....
4 5OVX Kd = 31.4 uM AY5 C20 H17 Cl2 O5 P c1cc(cc(c1....
5 6H8R - FWB C10 H12 F3 N O C[C@@H](Cc....
6 5OW1 Kd = 70.4 uM AY8 C19 H21 F2 O4 P c1cc(cc(c1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3O4U - TLA C4 H6 O6 [C@@H]([C@....
2 6H8S - FSZ C13 H17 F3 N4 [H]/N=C(/N....
3 4RH9 - PHE SER ALA PTR PRO SER GLU GLU ASP n/a n/a
4 4RHG - PHE SER ALA PTR PRO SER GLU GLU ASP n/a n/a
5 2CJZ - PTR C9 H12 N O6 P c1cc(ccc1C....
6 5OVR Kd = 27.2 uM AXK C20 H17 Cl2 O5 P c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PTR; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PTR 1 1
2 0A1 0.659091 0.666667
3 TYS 0.571429 0.77551
4 DTY 0.521739 0.675
5 TYR 0.521739 0.675
6 4AF 0.520833 0.609756
7 7N8 0.489796 0.738095
8 BPM 0.488889 0.666667
9 88L 0.478261 0.642857
Similar Ligands (3D)
Ligand no: 1; Ligand: PTR; Similar ligands found: 157
No: Ligand Similarity coefficient
1 TFQ 0.9680
2 SYD 0.9301
3 TEF 0.9248
4 C5F 0.9239
5 6DH 0.9221
6 SQG 0.9135
7 BP5 0.9118
8 20N 0.9113
9 M28 0.9057
10 T11 0.9052
11 M6R 0.9025
12 B15 0.9023
13 HGK 0.9021
14 0F3 0.9017
15 8V8 0.9010
16 W1G 0.9010
17 BFL 0.9007
18 3VR 0.9005
19 9JH 0.8967
20 1OU 0.8956
21 72D 0.8955
22 90M 0.8947
23 6PG 0.8943
24 IBP 0.8936
25 2OX 0.8918
26 EPE 0.8916
27 PV4 0.8912
28 HDI 0.8908
29 FLP 0.8889
30 YI6 0.8885
31 G6Q 0.8882
32 G1L 0.8881
33 NPX 0.8875
34 AJ1 0.8875
35 S6P 0.8874
36 D25 0.8872
37 JVD 0.8870
38 S62 0.8867
39 14N 0.8862
40 2L7 0.8862
41 TFM 0.8857
42 MKN 0.8856
43 LC1 0.8856
44 4CF 0.8853
45 M25 0.8851
46 RYJ 0.8845
47 UN3 0.8835
48 QTD 0.8833
49 DVK 0.8832
50 PPN 0.8829
51 F6R 0.8825
52 VFJ 0.8823
53 RYY 0.8823
54 EZL 0.8822
55 BX4 0.8819
56 EUH 0.8817
57 1OT 0.8817
58 EFR 0.8815
59 3W3 0.8814
60 3W6 0.8814
61 S45 0.8809
62 QTK 0.8807
63 AJG 0.8803
64 J1K 0.8802
65 FCW 0.8801
66 BC5 0.8800
67 109 0.8795
68 UA5 0.8787
69 AZY 0.8785
70 G8V 0.8783
71 1CE 0.8780
72 N4E 0.8777
73 PTB 0.8772
74 NK5 0.8768
75 E9P 0.8767
76 250 0.8766
77 FQY 0.8765
78 9F5 0.8763
79 613 0.8759
80 PQM 0.8757
81 S8G 0.8753
82 1Q1 0.8752
83 GJG 0.8751
84 D1G 0.8750
85 L4K 0.8738
86 CT0 0.8733
87 NPS 0.8732
88 A5K 0.8730
89 EYY 0.8723
90 A7Q 0.8722
91 F02 0.8720
92 5TT 0.8716
93 9VQ 0.8714
94 7KE 0.8712
95 AZM 0.8710
96 657 0.8703
97 35K 0.8698
98 QTJ 0.8697
99 REG 0.8697
100 R10 0.8696
101 BSV 0.8693
102 LG6 0.8687
103 L02 0.8687
104 AGP 0.8677
105 HHB 0.8674
106 SNV 0.8670
107 7ZO 0.8670
108 FZ6 0.8670
109 52F 0.8670
110 A6Z 0.8669
111 9X3 0.8668
112 S8P 0.8665
113 OLU 0.8655
114 0MB 0.8655
115 16G 0.8649
116 NNG 0.8646
117 K97 0.8646
118 L15 0.8645
119 4JE 0.8644
120 JL7 0.8639
121 SGN 0.8636
122 QBP 0.8636
123 EZ1 0.8627
124 OSP 0.8624
125 2O8 0.8621
126 8EU 0.8620
127 1FE 0.8619
128 3EB 0.8618
129 4NP 0.8618
130 RYV 0.8616
131 NFZ 0.8615
132 Q8G 0.8609
133 651 0.8608
134 Q8D 0.8608
135 TBJ 0.8608
136 49P 0.8607
137 RCV 0.8606
138 T1N 0.8601
139 YZ9 0.8600
140 2P3 0.8596
141 YE6 0.8587
142 4NS 0.8580
143 6C5 0.8579
144 S0J 0.8578
145 6FG 0.8576
146 VD9 0.8573
147 4UM 0.8557
148 NG6 0.8553
149 K4V 0.8553
150 0QA 0.8545
151 5NR 0.8542
152 AM4 0.8540
153 BZM 0.8540
154 RPI 0.8533
155 RZ0 0.8530
156 27K 0.8521
157 IS2 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OVX; Ligand: AY5; 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: 5ovx.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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