Receptor
PDB id Resolution Class Description Source Keywords
6TXG 1.37 Å EC: 3.4.21.64 PROTEINASE K IN COMPLEX WITH A "HALF SANDWICH"-TYPE RU(II) COORDINATION COMPOUND PARENGYODONTIUM ALBUM ENZYME COMPLEX ANTICANCER HYDROLASE
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURES OF A "HALF SANDW RU(II) COORDINATION COMPOUND BOUND TO HEN EGG-WHITE AND PROTEINASE K. J.BIOL.INORG.CHEM. V. 25 635 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NYN A:307;
A:309;
 Valid;
Valid;
 none;
none;
 submit data
337.491 C8 H16 N2 Ru S3 C1C[N...
EDO A:304;
A:305;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
NA A:308;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
NO3 A:303;
A:301;
A:302;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.005 N O3 [N+](...
TFS A:310;
 Valid;
 none;
 submit data
150.077 C H F3 O3 S C(F)(...
CA A:306;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1P7W 1.02 Å EC: 3.4.21.64 CRYSTAL STRUCTURE OF THE COMPLEX OF PROTEINASE K WITH A DESI HEPTAPEPTIDE INHIBITOR PRO-ALA-PRO-PHE-ALA-SER-ALA AT ATOMIR ESOLUTION ENGYODONTIUM ALBUM PROTEINASE K ATOMIC RESOLUTION INHIBITOR PEPTIDE HYDROLAS
Ref.: CRYSTAL STRUCTURE OF THE COMPLEX OF PROTEINASE K WI HEPTAPEPTIDE INHIBITOR PRO-ALA-PRO-PHE-ALA-SER-ALA RESOLUTION TO BE PUBLISHED
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1P7V - PRO ALA PRO PHE ALA ALA ALA n/a n/a
2 1PJ8 - PRO ALA PRO PHE PRO ALA NH2 n/a n/a
3 1P7W - PRO ALA PRO PHE ALA SER ALA n/a n/a
4 1PFG - ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 n/a n/a
5 6TXG - TFS C H F3 O3 S C(F)(F)(F)....
6 1PEK - DAL ALA NH2 n/a n/a
7 1OYO - 3ID C8 H7 N O2 c1c[nH]c2c....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1P7V - PRO ALA PRO PHE ALA ALA ALA n/a n/a
2 1PJ8 - PRO ALA PRO PHE PRO ALA NH2 n/a n/a
3 1P7W - PRO ALA PRO PHE ALA SER ALA n/a n/a
4 1PFG - ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 n/a n/a
5 6TXG - TFS C H F3 O3 S C(F)(F)(F)....
6 1PEK - DAL ALA NH2 n/a n/a
7 1OYO - 3ID C8 H7 N O2 c1c[nH]c2c....
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 1P7V - PRO ALA PRO PHE ALA ALA ALA n/a n/a
2 1PJ8 - PRO ALA PRO PHE PRO ALA NH2 n/a n/a
3 1P7W - PRO ALA PRO PHE ALA SER ALA n/a n/a
4 1PFG - ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 n/a n/a
5 6TXG - TFS C H F3 O3 S C(F)(F)(F)....
6 1PEK - DAL ALA NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NYN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NYN 1 1
Ligand no: 2; Ligand: TFS; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TFS 1 1
2 FMS 0.466667 0.621622
Similar Ligands (3D)
Ligand no: 1; Ligand: NYN; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: TFS; Similar ligands found: 124
No: Ligand Similarity coefficient
1 FCN 0.9607
2 PPF 0.9485
3 PAE 0.9431
4 TAY 0.9401
5 TB6 0.9355
6 PPV 0.9333
7 MPD 0.9283
8 SIN 0.9271
9 ODV 0.9259
10 S0H 0.9245
11 CHT 0.9234
12 HLT 0.9220
13 PIS 0.9217
14 MLA 0.9212
15 CP 0.9190
16 8X3 0.9182
17 2PN 0.9179
18 MLI 0.9177
19 1AC 0.9174
20 PCT 0.9119
21 MRY 0.9116
22 OXL 0.9102
23 VX 0.9090
24 GG6 0.9077
25 CYS 0.9074
26 XPO 0.9072
27 OXM 0.9066
28 DMG 0.9062
29 OXD 0.9060
30 HV2 0.9058
31 SER 0.9051
32 POA 0.9038
33 AAE 0.9030
34 3HL 0.9028
35 TAU 0.9025
36 ICN 0.9010
37 MLM 0.9006
38 P7I 0.9001
39 BAE 0.8997
40 IVA 0.8993
41 SAT 0.8992
42 LAC 0.8981
43 DAL 0.8978
44 PYR 0.8973
45 TFB 0.8962
46 2OP 0.8961
47 FJO 0.8956
48 AKB 0.8956
49 ALO 0.8956
50 2HE 0.8953
51 ETF 0.8944
52 HZP 0.8941
53 ALA 0.8936
54 3HR 0.8932
55 DXX 0.8929
56 HIU 0.8928
57 FLA 0.8918
58 7VD 0.8911
59 DE2 0.8905
60 HGY 0.8905
61 MAE 0.8896
62 IQ0 0.8896
63 DPR 0.8895
64 UYA 0.8895
65 ASP 0.8886
66 2RA 0.8882
67 POP 0.8880
68 ALQ 0.8880
69 OPE 0.8878
70 PRO 0.8876
71 DSN 0.8873
72 AOA 0.8854
73 ETM 0.8848
74 THR 0.8847
75 HBS 0.8839
76 3PY 0.8836
77 192 0.8829
78 RP7 0.8821
79 HBR 0.8814
80 VAL 0.8812
81 PAF 0.8809
82 HSW 0.8809
83 BU4 0.8804
84 CNH 0.8800
85 TAN 0.8800
86 BUB 0.8797
87 SRT 0.8796
88 TLA 0.8792
89 VSO 0.8789
90 DCY 0.8785
91 HUI 0.8780
92 1DQ 0.8775
93 MLT 0.8773
94 ASN 0.8771
95 DGY 0.8765
96 03W 0.8765
97 GLU 0.8765
98 PRS 0.8764
99 PAV 0.8763
100 QFH 0.8759
101 TB0 0.8756
102 LER 0.8751
103 LMR 0.8750
104 SSN 0.8747
105 BAL 0.8739
106 CIZ 0.8736
107 NIS 0.8733
108 NCM 0.8722
109 NAK 0.8702
110 SVJ 0.8698
111 23B 0.8694
112 HDA 0.8683
113 C5J 0.8673
114 PYM 0.8669
115 39J 0.8665
116 ABA 0.8660
117 EFS 0.8648
118 3OH 0.8644
119 KIV 0.8603
120 PGA 0.8600
121 DAB 0.8564
122 9SB 0.8559
123 3DY 0.8541
124 DAS 0.8538
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1P7W; Ligand: PRO ALA PRO PHE ALA SER ALA; 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: 1p7w.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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