Receptor
PDB id Resolution Class Description Source Keywords
2H9E 2.2 Å EC: 3.4.21.6 CRYSTAL STRUCTURE OF FXA/SELECTIDE/NAPC2 TERNARY COMPLEX HOMO SAPIENS FACTOR XA NAPC2 SELECTIDE HYDROLASE-HYDROLASE INHIBITOR CBLOOD CLOTTING
Ref.: INTERMOLECULAR INTERACTIONS AND CHARACTERIZATION OF NOVEL FACTOR XA EXOSITE INVOLVED IN MACROMOLECULAR RECOGNITION AND INHIBITION: CRYSTAL STRUCTURE OF HU GLA-DOMAINLESS FACTOR XA COMPLEXED WITH THE ANTICOA PROTEIN NAPC2 FROM THE HEMATOPHAGOUS NEMATO
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT H:701;
H:702;
H:703;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
DTY ILE ARG LEU LPD S:1;
 Valid;
 none;
 submit data
661.849 n/a O=C(N...
NA H:501;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
PO4 H:601;
H:602;
H:603;
H:604;
H:605;
H:606;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2H9E 2.2 Å EC: 3.4.21.6 CRYSTAL STRUCTURE OF FXA/SELECTIDE/NAPC2 TERNARY COMPLEX HOMO SAPIENS FACTOR XA NAPC2 SELECTIDE HYDROLASE-HYDROLASE INHIBITOR CBLOOD CLOTTING
Ref.: INTERMOLECULAR INTERACTIONS AND CHARACTERIZATION OF NOVEL FACTOR XA EXOSITE INVOLVED IN MACROMOLECULAR RECOGNITION AND INHIBITION: CRYSTAL STRUCTURE OF HU GLA-DOMAINLESS FACTOR XA COMPLEXED WITH THE ANTICOA PROTEIN NAPC2 FROM THE HEMATOPHAGOUS NEMATO
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2H9E - DTY ILE ARG LEU LPD n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2H9E - DTY ILE ARG LEU LPD n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2H9E - DTY ILE ARG LEU LPD n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DTY ILE ARG LEU LPD; Similar ligands found: 109
No: Ligand ECFP6 Tc MDL keys Tc
1 DTY ILE ARG LEU LPD 1 1
2 TYR PRO LYS ARG ILE ALA 0.59542 0.954545
3 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.546099 0.84507
4 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.540741 0.875
5 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.51049 0.895522
6 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.506849 0.875
7 DPN PRO DAR ILE NH2 0.504 0.890625
8 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.493243 0.867647
9 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.485714 0.802817
10 SER GLU LEU GLU ILE LYS ARG TYR 0.485507 0.746479
11 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.48125 0.851351
12 DPN PRO DAR DTH NH2 0.480315 0.850746
13 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.479452 0.969697
14 SER SER TYR ARG ARG PRO VAL GLY ILE 0.47651 0.901408
15 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.475177 0.753623
16 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.472727 0.863014
17 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.471338 0.876712
18 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.469799 0.9
19 PHE ARG TYR LEU GLY 0.46875 0.764706
20 DPN PRO DAR CYS NH2 0.468254 0.80303
21 ARG ARG LEU ILE PHE NH2 0.467742 0.707692
22 ALA PHE ARG ILE PRO LEU THR ARG 0.466216 0.871429
23 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.464516 0.84058
24 VAL PRO LEU ARG PRO MET THR TYR 0.463576 0.851351
25 LEU PRO PHE ASP ARG THR THR ILE MET 0.461538 0.813333
26 ARG PRO LYS ARG ILE ALA 0.459259 0.835821
27 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.457516 0.855072
28 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.457516 0.842857
29 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.453237 0.842857
30 ARG LEU TYR HIS SEP LEU PRO ALA 0.45283 0.807692
31 SER HIS PRO ARG PRO ILE ARG VAL 0.452703 0.821918
32 ARG THR PHE SER PRO THR TYR GLY LEU 0.451613 0.863014
33 LEU PRO PHE GLU ARG ALA THR ILE MET 0.450617 0.824324
34 ASN ARG PRO ILE LEU SER LEU 0.449275 0.805556
35 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.449275 0.736111
36 GLU LEU LYS ARG LYS MET ILE TYR MET 0.44898 0.746479
37 GLU ARG THR ILE PRO ILE THR ARG GLU 0.448529 0.84058
38 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.443114 0.707317
39 HIS SER ILE THR TYR LEU LEU PRO VAL 0.442308 0.797297
40 ARG THR PRO SEP LEU PRO THR 49F 0.439716 0.786667
41 ARG THR PRO SEP LEU PRO THR 0.439716 0.786667
42 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.438272 0.807692
43 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.4375 0.816901
44 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.435583 0.824324
45 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.433121 0.833333
46 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.431507 0.814286
47 ACE ARG THR PRO SEP LEU PRO THR PIP 0.431507 0.769231
48 PHE ASN ARG PRO VAL 0.427536 0.826087
49 GLY ARG LEU LEU PRO 0.427419 0.846154
50 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.425806 0.828571
51 GLU LEU ASN ARG LYS MET ILE TYR MET 0.423077 0.716216
52 ARG PRO MET THR TYR LYS GLY ALA LEU 0.422619 0.84
53 PRO SER ILE ASP ARG SER THR LYS PRO 0.422078 0.819444
54 ARG ARG ALA SEP ALA PRO LEU PRO 0.421769 0.75
55 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.421384 0.873239
56 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.42 0.77027
57 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.419753 0.794521
58 SER GLU ILE GLU PHE ALA ARG LEU 0.41958 0.685714
59 DPN PRO ARG 0.419355 0.815385
60 SER ASP TYR GLN ARG LEU 0.418605 0.761194
61 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.418605 0.84
62 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.418301 0.838235
63 TYR ASP LEU SEP LEU PRO PHE PRO 0.416667 0.721519
64 LYS PRO VAL LEU ARG THR ALA 0.416667 0.84058
65 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.416149 0.941176
66 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.416149 0.913043
67 PHQ LEU VAL ARG TYR 0.416058 0.71831
68 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.415663 0.887324
69 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.413793 0.838235
70 ASP ILE ASN TYR TYR THR SER GLU PRO 0.413333 0.77027
71 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.412698 0.712121
72 TYR ASP GLN ILE LEU 0.412698 0.626866
73 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.411765 0.882353
74 ALA ARG SER HIS SEP TYR PRO ALA 0.411043 0.772152
75 SER SER ILE GLU PHE ALA ARG LEU 0.410959 0.676056
76 ALA ARG THR GLU LEU TYR ARG SER LEU 0.409722 0.708333
77 GLU LEU LYS TPO GLU ARG TYR 0.409396 0.697368
78 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.40884 0.851351
79 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.408805 0.926471
80 ACE ARG THR PRO SEP LEU PRO THR 60H 0.408805 0.782051
81 TYR SEP PRO THR SEP PRO SER 0.408759 0.714286
82 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.408537 0.828571
83 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.408284 0.816901
84 TYR PRO PHE PHE NH2 0.408 0.787879
85 TYR TYR SER ILE ILE PRO HIS SER ILE 0.407895 0.773333
86 GLN ILE MET TYR ASN TYR PRO ALA MET 0.407643 0.736842
87 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.407407 0.802817
88 ACE SER LEU ARG PRO ALA PRO LPD 0.407143 0.816901
89 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.406897 0.826087
90 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.40625 0.773333
91 ASP LEU THR ARG PRO 0.406015 0.828571
92 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.405797 0.728571
93 PHE TYR ARG ALA LEU MET 0.405594 0.71831
94 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.405405 0.777778
95 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.405229 0.802817
96 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.405229 0.84058
97 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.405229 0.69863
98 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.404762 0.746835
99 5JP PRO LYS ARG ILE ALA 0.402878 0.788732
100 3BY PRO LYS ARG ILE ALA 0.402778 0.802817
101 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.402685 0.732394
102 THR PRO TYR ASP ILE ASN GLN MET LEU 0.402516 0.76
103 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.402516 0.773333
104 ALA ILE ARG SER 0.401709 0.666667
105 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.401316 0.753623
106 ASN ARG LEU ILE LEU THR GLY 0.4 0.632353
107 ARG TYR PRO LEU THR PHE GLY TRP 0.4 0.851351
108 PTR LEU ARG VAL ALA 0.4 0.708333
109 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.4 0.842857
Similar Ligands (3D)
Ligand no: 1; Ligand: DTY ILE ARG LEU LPD; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2H9E; Ligand: DTY ILE ARG LEU LPD; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2h9e.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 49.7758
2 2PKA BEN 50
3 2PKA BEN 50
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