Receptor
PDB id Resolution Class Description Source Keywords
3BXI 2.3 Å EC: 1.11.1.7 STRUCTURE OF THE COMPLEX OF BOVINE LACTOPEROXIDASE WITH ITS PRODUCT HYPOTHIOCYANATE ION AT 2.3A RESOLUTION BOS TAURUS PEROXIDASE HEME ANTIBACTERIAL ANTIBIOTIC ANTIMICROBIAL GLYCOPROTEIN HYDROGEN PEROXIDE IRON METAL-BINDING OXIDOREDUCTASE SECRETED
Ref.: INHIBITION OF LACTOPEROXIDASE BY ITS OWN CATALYTIC CRYSTAL STRUCTURE OF THE HYPOTHIOCYANATE-INHIBITED LACTOPEROXIDASE AT 2.3-A RESOLUTION. BIOPHYS.J. V. 96 646 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:606;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
HEM A:613;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
NAG NAG C:1;
E:1;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
408.404 n/a O=C(N...
NAG NAG MAN D:1;
B:1;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
n/a n/a
NO3 A:608;
A:609;
A:610;
A:611;
A:612;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
62.005 N O3 [N+](...
OSM A:614;
 Valid;
 none;
 submit data
79.122 C H5 N O S C(N)[...
SCN A:607;
 Invalid;
 none;
 submit data
58.082 C N S C(#N)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KRQ 2.25 Å EC: 1.11.1.7 CRYSTAL STRUCTURE OF THE COMPLEX OF LACTOPEROXIDASE WITH A P INHIBITOR AMINO-TRIAZOLE AT 2.2A RESOLUTION BOS TAURUS HEME PEROXIDASE COMPLEX ANTIBIOTIC ANTIMICROBIAL CLEAVAPAIR OF BASIC RESIDUES DISULFIDE BOND GLYCOPROTEIN HYDROPEROXIDE IRON METAL-BINDING SECRETED OXIDOREDUCTASE- OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: FIRST STRUCTURAL EVIDENCE FOR THE MODE OF DIFFUSION AROMATIC LIGANDS AND LIGAND-INDUCED CLOSURE OF THE HYDROPHOBIC CHANNEL IN HEME PEROXIDASES J.BIOL.INORG.CHEM. V. 15 1099 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5FF1 - MMZ C4 H6 N2 S CN1C=CNC1=....
2 5GLS - OSM C H5 N O S C(N)[S@@H]....
3 5B72 - OSM C H5 N O S C(N)[S@@H]....
4 3BXI - OSM C H5 N O S C(N)[S@@H]....
5 3KRQ Kd = 0.55 uM 3TR C2 H4 N4 c1[nH]nc(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5FF1 - MMZ C4 H6 N2 S CN1C=CNC1=....
2 5GLS - OSM C H5 N O S C(N)[S@@H]....
3 5B72 - OSM C H5 N O S C(N)[S@@H]....
4 3BXI - OSM C H5 N O S C(N)[S@@H]....
5 3KRQ Kd = 0.55 uM 3TR C2 H4 N4 c1[nH]nc(n....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5FF1 - MMZ C4 H6 N2 S CN1C=CNC1=....
2 5GLS - OSM C H5 N O S C(N)[S@@H]....
3 5B72 - OSM C H5 N O S C(N)[S@@H]....
4 3BXI - OSM C H5 N O S C(N)[S@@H]....
5 3KRQ Kd = 0.55 uM 3TR C2 H4 N4 c1[nH]nc(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OSM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 OSM 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: OSM; Similar ligands found: 101
No: Ligand Similarity coefficient
1 EDO 1.0000
2 DCE 1.0000
3 BRJ 1.0000
4 3BR 1.0000
5 AXO 0.9975
6 GLY 0.9953
7 NOE 0.9865
8 QPT 0.9684
9 CRD 0.9564
10 PXO 0.9554
11 9A4 0.9538
12 9A7 0.9537
13 PPI 0.9511
14 BBU 0.9484
15 GLV 0.9465
16 0CL 0.9461
17 3CL 0.9461
18 F3V 0.9459
19 R3W 0.9444
20 FAH 0.9432
21 BXA 0.9424
22 AKR 0.9406
23 NIE 0.9394
24 13D 0.9374
25 F50 0.9370
26 ATO 0.9363
27 BRP 0.9348
28 TSZ 0.9321
29 HAE 0.9294
30 2A3 0.9293
31 J3K 0.9291
32 61G 0.9274
33 HP4 0.9272
34 BBX 0.9268
35 HVB 0.9263
36 AGU 0.9260
37 GOA 0.9254
38 XAP 0.9243
39 1BP 0.9243
40 2A1 0.9234
41 ALA 0.9211
42 SO2 0.9206
43 NMU 0.9197
44 TCV 0.9193
45 CP2 0.9189
46 MGX 0.9183
47 SAR 0.9182
48 NHY 0.9148
49 PE9 0.9123
50 3OH 0.9122
51 MSM 0.9108
52 BXO 0.9056
53 BUA 0.9052
54 ETX 0.9039
55 AOA 0.9037
56 BU4 0.9027
57 AF3 0.9018
58 BMD 0.9017
59 BUB 0.9016
60 PUT 0.9011
61 BAL 0.9006
62 4HA 0.8993
63 N2O 0.8972
64 BUQ 0.8961
65 CB0 0.8954
66 SLP 0.8946
67 EGD 0.8923
68 MCH 0.8917
69 BEF 0.8913
70 IPA 0.8894
71 78T 0.8870
72 2PO 0.8868
73 ACM 0.8865
74 VN4 0.8865
75 3GR 0.8853
76 GOL 0.8832
77 GXV 0.8816
78 ACT 0.8800
79 SEY 0.8800
80 PYR 0.8786
81 73M 0.8767
82 MEU 0.8760
83 HBR 0.8754
84 OXL 0.8754
85 OXD 0.8728
86 2OP 0.8719
87 LAC 0.8702
88 ALQ 0.8699
89 MMU 0.8693
90 ABA 0.8686
91 DAL 0.8668
92 HBS 0.8659
93 OXM 0.8645
94 ISU 0.8626
95 CYS 0.8624
96 ITU 0.8612
97 KCS 0.8595
98 CPT 0.8587
99 ALF 0.8579
100 HGY 0.8538
101 BAQ 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KRQ; Ligand: 3TR; 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: 3krq.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KRQ; Ligand: 3TR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3krq.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
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