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
Ligand no: 1; Ligand: DTY ILE ARG LEU LPD; Similar ligands found: 112
No: Ligand ECFP6 Tc MDL keys Tc
1 DTY ILE ARG LEU LPD 1 1
2 TYR PRO LYS ARG ILE ALA 0.607692 0.954545
3 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.564286 0.84507
4 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.534247 0.875
5 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.524823 0.875
6 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.510067 0.826087
7 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.507042 0.969697
8 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.506329 0.863014
9 ASP ARG VAL TYR ILE HIS PRO PHE 0.50625 0.888889
10 SER PRO LYS ARG ILE ALA 0.496183 0.826087
11 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.493243 0.867647
12 DPN PRO DAR ILE NH2 0.492063 0.890625
13 SER GLU LEU GLU ILE LYS ARG TYR 0.489051 0.746479
14 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.477707 0.876712
15 LEU PRO PHE ASP ARG THR THR ILE MET 0.477419 0.813333
16 ARG PRO LYS ARG ILE ALA 0.477273 0.835821
17 SER SER TYR ARG ARG PRO VAL GLY ILE 0.476821 0.901408
18 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.47651 0.8
19 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.47651 0.9
20 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.47561 0.863014
21 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.475177 0.753623
22 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.473684 0.855072
23 LEU PRO PHE GLU ARG ALA THR ILE MET 0.47205 0.824324
24 VAL PRO LEU ARG PRO MET THR TYR 0.470199 0.851351
25 GLU LEU LYS ARG LYS MET ILE TYR MET 0.468531 0.746479
26 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.464516 0.842857
27 GLU ARG THR ILE PRO ILE THR ARG GLU 0.463768 0.816901
28 PHE ARG TYR LEU GLY 0.461538 0.764706
29 SER HIS PRO ARG PRO ILE ARG VAL 0.459459 0.821918
30 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.458904 0.835616
31 DPN PRO DAR DTH NH2 0.457364 0.863636
32 ARG ARG LEU ILE PHE NH2 0.456693 0.707692
33 ARG LEU TYR HIS SEP LEU PRO ALA 0.455696 0.807692
34 HIS SER ILE THR TYR LEU LEU PRO VAL 0.455128 0.783784
35 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.45509 0.707317
36 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.453416 0.824324
37 ASN ARG PRO ILE LEU SER LEU 0.453237 0.805556
38 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.45 0.736111
39 5JP PRO LYS ARG ILE ALA 0.449275 0.802817
40 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.440994 0.802817
41 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.440994 0.807692
42 TYR ASP GLN ILE LEU 0.440945 0.626866
43 GLU LEU ASN ARG LYS MET ILE TYR MET 0.440789 0.716216
44 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.440789 0.823529
45 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.440559 0.816901
46 ARG THR PRO SEP LEU PRO THR 0.440559 0.786667
47 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.438272 0.780822
48 TYR TYR SER ILE ILE PRO HIS SER ILE 0.437086 0.76
49 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.437086 0.76
50 SER PRO ARG LEU PRO LEU LEU GLU SER 0.437037 0.861538
51 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.43662 0.842857
52 ACE ARG THR PRO SEP LEU PRO THR PIP 0.435374 0.769231
53 SER ASP TYR GLN ARG LEU 0.434109 0.761194
54 DPN PRO DAR CYS NH2 0.434109 0.815385
55 GLU LEU PRO LEU VAL LYS ILE 0.433824 0.731343
56 PHE ASN ARG PRO VAL 0.433824 0.826087
57 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.433735 0.734177
58 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.433333 0.788732
59 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.433121 0.833333
60 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.431953 0.84
61 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.431373 0.8
62 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.428571 0.814286
63 ARG ARG ALA SEP ALA PRO LEU PRO 0.428571 0.75
64 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.427673 0.76
65 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.425 0.873239
66 PHE ASN PHE PRO GLN ILE THR 0.423611 0.726027
67 GLN ASN TYR PRO ILE VAL GLN 0.423611 0.826087
68 TYR SEP PRO THR SEP PRO SER 0.423358 0.701299
69 LYS PRO VAL LEU ARG THR ALA 0.422535 0.84058
70 PRO SER ILE ASP ARG SER THR LYS PRO 0.422078 0.819444
71 TYR LEU ALA PRO GLY PRO VAL THR ALA 0.421769 0.777778
72 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.421769 0.763889
73 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.421053 0.882353
74 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.421053 0.788732
75 GLU LEU LYS TPO GLU ARG TYR 0.42069 0.697368
76 SER GLU ILE GLU PHE ALA ARG LEU 0.41958 0.685714
77 ARG PRO MET THR TYR LYS GLY ALA LEU 0.419162 0.84
78 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.418919 0.814286
79 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.416667 0.837838
80 TYR TYR SER ILE ALA PRO HIS SER ILE 0.416667 0.76
81 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.415584 0.763158
82 3BY PRO LYS ARG ILE ALA 0.415493 0.802817
83 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.414773 0.851351
84 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.4125 0.780822
85 ACE ARG THR PRO SEP LEU PRO THR 60H 0.4125 0.782051
86 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.412162 0.732394
87 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.411392 0.717949
88 PRO PRO LYS ARG ILE ALA 0.411348 0.863636
89 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.411043 0.828571
90 ALA ARG SER HIS SEP TYR PRO ALA 0.411043 0.772152
91 SER SER ILE GLU PHE ALA ARG LEU 0.410959 0.676056
92 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.410714 0.887324
93 ARG TYR PRO LEU THR PHE GLY TRP 0.410405 0.851351
94 LEU PRO PHE GLU ARG ALA THR VAL MET 0.409639 0.810811
95 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.409396 0.84058
96 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.409091 0.861111
97 SER ASP ILE LEU PHE PRO ALA ASP SER 0.408163 0.746479
98 THR PRO TYR ASP ILE ASN GLN MET LEU 0.407407 0.76
99 PHE TYR ARG ALA LEU MET 0.405594 0.71831
100 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.405063 0.816901
101 LEU PHE GLY TYR PRO VAL TYR VAL 0.403974 0.823529
102 ARG THR PRO SEP LEU PRO THR 49F 0.403727 0.7375
103 ASP LEU THR ARG PRO 0.402985 0.828571
104 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.402516 0.773333
105 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.402367 0.835616
106 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.401316 0.788732
107 GLY GLY LYS LYS LYS TYR ARG LEU 0.4 0.791045
108 GLY GLY LYS LYS ARG TYR LYS LEU 0.4 0.791045
109 DPN PRO ARG 0.4 0.815385
110 ALA ARG THR GLU LEU TYR ARG SER LEU 0.4 0.708333
111 ARG ARG ARG GLU ARG SER PRO THR ARG 0.4 0.763889
112 GLY GLY ARG LYS LYS TYR LYS LEU 0.4 0.791045
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: 24
This union binding pocket(no: 1) in the query (biounit: 2h9e.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WH2 FLC 0.037 0.40695 4.08163
2 5JWI ARG GLU 0.008452 0.40529 6.00858
3 3NOJ PYR 0.01059 0.43984 8.05369
4 2W5P CL8 0.01608 0.41841 8.05369
5 5JXF ARG ASP 0.003389 0.43114 8.33333
6 2GL0 ADN 0.01827 0.41256 8.33333
7 2Z48 NGA 0.01661 0.40178 8.33333
8 2OUA AES 0.00001009 0.58171 10.1064
9 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.004157 0.41178 10.7143
10 4SGA ACE PRO ALA PRO PHE 0.0001011 0.43557 13.2597
11 1HPG BOC ALA ALA PRO GLU 0.0001308 0.50308 13.369
12 2FKA BEF 0.02123 0.41061 14.2857
13 2XYA 7L4 0.0005701 0.48572 15.9341
14 4ZLU 4PW 0.009077 0.4063 16.7785
15 4ZLU ADP 0.009077 0.4063 16.7785
16 1NME 159 0.03136 0.40118 20.6522
17 5A8Y VBM 0.0000005362 0.54059 44.0367
18 2AIQ BEN 0.00000002751 0.71276 48.0519
19 4NFE BEN 0.00000002241 0.49763 49.3562
20 3N7O N7O 0.000002733 0.50778 49.5575
21 1OSS BEN 0.00000000003909 0.85947 49.7758
22 1IAU ACE ILE GLU PRO ASJ 0.0000005619 0.59947 49.7797
23 1GJC 130 0.00000000146 0.59318 49.7854
24 1ELE 0QN 0.000007145 0.50902 49.7854
25 2PKA BEN 0.000000008364 0.5076 50
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