Receptor
PDB id Resolution Class Description Source Keywords
4RKX 1.59 Å EC: 3.4.22.10 IDENTIFICATION AND CHARACTERIZATION OF A SMALL MOLECULE INHI S. PYOGENES SPEB. STREPTOCOCCUS PYOGENES PAPAIN FOLD CYSTEINE PROTEASE SECRETED HYDROLASE-HYDROLASINHIBITOR COMPLEX
Ref.: IDENTIFICATION AND CO-COMPLEX STRUCTURE OF A NEW S. SPEB SMALL MOLECULE INHIBITOR. BIOCHEMISTRY V. 54 4365 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3S9 A:502;
 Valid;
 none;
 Ki = 8 uM
190.199 C10 H10 N2 O2 c1ccc...
NO3 A:501;
 Invalid;
 none;
 submit data
62.005 N O3 [N+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RKX 1.59 Å EC: 3.4.22.10 IDENTIFICATION AND CHARACTERIZATION OF A SMALL MOLECULE INHI S. PYOGENES SPEB. STREPTOCOCCUS PYOGENES PAPAIN FOLD CYSTEINE PROTEASE SECRETED HYDROLASE-HYDROLASINHIBITOR COMPLEX
Ref.: IDENTIFICATION AND CO-COMPLEX STRUCTURE OF A NEW S. SPEB SMALL MOLECULE INHIBITOR. BIOCHEMISTRY V. 54 4365 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4RKX Ki = 8 uM 3S9 C10 H10 N2 O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4RKX Ki = 8 uM 3S9 C10 H10 N2 O2 c1ccc(cc1)....
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 6UQD ic50 = 29 nM QF4 C23 H26 F N5 O4 S c1ccc(cc1)....
2 4RKX Ki = 8 uM 3S9 C10 H10 N2 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3S9; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 3S9 1 1
2 FK8 0.466667 0.709677
3 9VC 0.444444 0.613636
4 MP2 0.421875 0.636364
Similar Ligands (3D)
Ligand no: 1; Ligand: 3S9; Similar ligands found: 108
No: Ligand Similarity coefficient
1 N9M 0.9360
2 5NR 0.9351
3 PHQ ALA 0.9309
4 A7Q 0.9296
5 F63 0.9219
6 A9B 0.9204
7 NK5 0.9141
8 8CC 0.9137
9 9VQ 0.9136
10 KLS 0.9134
11 KPV 0.9117
12 11X 0.9102
13 LN6 0.9101
14 HJD 0.9071
15 J1K 0.9064
16 27K 0.9054
17 GGG 0.9054
18 S0B 0.9051
19 0QA 0.9045
20 OJD 0.9040
21 BZM 0.9037
22 9AG 0.9035
23 HL6 0.9028
24 5PV 0.9027
25 3VR 0.9024
26 6FG 0.9022
27 HDI 0.9016
28 KLE 0.9004
29 RDY 0.9004
30 0XR 0.9000
31 1PS 0.8986
32 W1G 0.8972
33 PV4 0.8961
34 S0A 0.8951
35 8CV 0.8947
36 M2C 0.8941
37 N9J 0.8906
38 1Q2 0.8902
39 TB8 0.8894
40 HAR 0.8890
41 Q86 0.8888
42 M4N 0.8888
43 JMG 0.8886
44 ZE7 0.8883
45 D25 0.8875
46 UN3 0.8874
47 8YH 0.8870
48 D53 0.8866
49 3H2 0.8859
50 DKA 0.8849
51 MKN 0.8848
52 XI7 0.8843
53 SB7 0.8841
54 6C4 0.8837
55 D1G 0.8829
56 TPM 0.8814
57 KNA 0.8795
58 LVP 0.8792
59 GHQ 0.8787
60 VIO 0.8780
61 D26 0.8776
62 HHB 0.8773
63 5TT 0.8772
64 AD6 0.8770
65 XRS 0.8761
66 D2G 0.8760
67 EQW 0.8760
68 3CX 0.8753
69 ZYC 0.8749
70 REG 0.8748
71 XRX 0.8742
72 BSA 0.8727
73 IJ6 0.8727
74 PBN 0.8715
75 HPK 0.8711
76 HRG 0.8707
77 381 0.8701
78 EA4 0.8699
79 HGK 0.8697
80 DTB 0.8697
81 0V7 0.8695
82 ERZ 0.8694
83 1Q1 0.8693
84 IJ4 0.8692
85 M5P 0.8687
86 HJ1 0.8686
87 RAY 0.8683
88 U4G 0.8669
89 LPA 0.8651
90 MFY 0.8649
91 IJ1 0.8648
92 GJG 0.8641
93 GLY GLY GLY 0.8639
94 RPN 0.8636
95 S7S 0.8635
96 0V8 0.8632
97 JKK 0.8629
98 ALY 0.8619
99 N5B 0.8606
100 3KJ 0.8604
101 DA2 0.8587
102 U55 0.8578
103 OKS 0.8577
104 LPB 0.8563
105 3VQ 0.8551
106 P7V 0.8541
107 LZ4 0.8535
108 7HV 0.8505
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RKX; Ligand: 3S9; 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: 4rkx.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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