Receptor
PDB id Resolution Class Description Source Keywords
1YP1 1.9 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF A NON-HEMORRHAGIC FIBRIN(OGEN)OLYTIC METALLOPROTEINASE FROM VENOM OF AGKISTRODON ACUTUS DEINAGKISTRODON ACUTUS FII CRYSTAL STRUCTURE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF A NON-HEMORRHAGIC FIBRIN(OGEN)OLYTIC METALLOPROTEINASE COMPLEXED WITH A NOVEL NATURAL TRI-PEPTIDE INHIBITOR FROM VENOM OF AGKISTRODON ACUTUS J.STRUCT.BIOL. V. 152 195 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LYS ASN LEU B:1;
 Valid;
 none;
 submit data
374.462 n/a O=C([...
ZN A:999;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YP1 1.9 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF A NON-HEMORRHAGIC FIBRIN(OGEN)OLYTIC METALLOPROTEINASE FROM VENOM OF AGKISTRODON ACUTUS DEINAGKISTRODON ACUTUS FII CRYSTAL STRUCTURE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF A NON-HEMORRHAGIC FIBRIN(OGEN)OLYTIC METALLOPROTEINASE COMPLEXED WITH A NOVEL NATURAL TRI-PEPTIDE INHIBITOR FROM VENOM OF AGKISTRODON ACUTUS J.STRUCT.BIOL. V. 152 195 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1YP1 - LYS ASN LEU 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 15 families.
1 1YP1 - LYS ASN LEU n/a n/a
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KUI Ki = 0.169 mM PCA GLN TRP n/a n/a
2 1KUG Ki = 160 uM PCA ASN TRP n/a n/a
3 1KUK Ki = 0.124 mM PCA LYS TRP n/a n/a
4 1R55 - 097 C15 H29 N3 O5 CC(C)C[C@H....
5 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
6 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
7 4DD8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
8 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
9 1YP1 - LYS ASN LEU n/a n/a
10 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
11 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
12 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
13 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LYS ASN LEU; Similar ligands found: 68
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS ASN LEU 1 1
2 LYS ASN LYS 0.745455 0.883721
3 LYS LEU LYS 0.6 0.860465
4 LYS ASP LYS 0.583333 0.813953
5 GLU ASP LEU 0.57377 0.833333
6 LYS THR LYS LEU LEU 0.555556 0.847826
7 LYS LYS 0.545455 0.697674
8 ARG ASP ARG ALA ALA LYS LEU 0.519481 0.76
9 LYS LYS LYS 0.516667 0.767442
10 LYS DAB LYS 0.508197 0.790698
11 LYS DPP LYS 0.508197 0.813953
12 LYS GLN LYS 0.507692 0.813953
13 LYS NVA LYS 0.5 0.795455
14 HIS GLU GLU LEU ALA LYS LEU 0.5 0.904762
15 ASP GLU THR ASN LEU 0.493671 0.808511
16 LYS ILE LYS 0.492537 0.818182
17 LYS NLE LYS 0.492308 0.777778
18 LYS ALA LYS 0.492063 0.790698
19 LYS SER LYS 0.492063 0.744681
20 LYS CYS LYS 0.492063 0.755556
21 LYS LYS LYS ALA 0.484375 0.790698
22 LEU LEU LEU 0.483333 0.738095
23 LYS VAL LYS 0.476923 0.837209
24 GLN LYS 0.47541 0.809524
25 ALA ARG LYS LEU ASP 0.474359 0.8
26 LYS MET LYS 0.470588 0.744681
27 LYS GLU LYS 0.469697 0.790698
28 LYS ILE LEU GLY PRV VAL PHE PRQ VAL 0.468354 0.847826
29 LYS THR LYS 0.462687 0.782609
30 LEU LYS THR LYS LEU LEU 0.461538 0.847826
31 LYS ARG LYS 0.457143 0.68
32 GLU ILE ILE ASN PHE GLU LYS LEU 0.455446 0.893617
33 ALA LEU 0.454545 0.619048
34 SER ASP LYS ILE ASP ASN LEU ASP 0.451613 0.857143
35 LYS ORN LYS 0.449275 0.733333
36 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.447368 0.847826
37 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.444444 0.666667
38 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.444444 0.933333
39 SER ILE ILE ASN PHE GLU LYS LEU 0.441176 0.823529
40 SER GLN TYR TYR TYR ASN SER LEU 0.43956 0.696429
41 GLY ILE ASP ASP GLY MET ASN LEU ASN ILE 0.438356 0.8
42 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.438202 0.875
43 LYS LEU VAL GLN LEU LEU THR THR THR 0.436782 0.891304
44 LYS VAL ILE THR PHE ILE ASP LEU 0.435644 0.8
45 TYR GLN SER LYS LEU 0.433333 0.773585
46 SER LEU LYS ILE ASP ASN LEU ASP 0.431579 0.857143
47 ASP LEU LYS ILE ASP ASN LEU ASP 0.425532 0.933333
48 ALA LYS 0.423729 0.738095
49 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.422018 0.875
50 LYS HPE LYS 0.421053 0.717391
51 SER LEU LYS ILE ASP ASN GLU ASP 0.42 0.857143
52 LYS ALC LYS 0.418919 0.717391
53 LYS GLY LYS 0.41791 0.755556
54 SER LEU LEU LYS LYS LEU LEU ASP 0.417722 0.833333
55 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.414141 0.84
56 ALA ASP LYS ILE ASP ASN LEU ASP 0.413043 0.933333
57 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.413043 0.836735
58 LYS LEU LEU PHE 0.4125 0.777778
59 LYS HIS LYS 0.410256 0.653846
60 SER ALA LYS ILE ASP ASN LEU ASP 0.41 0.857143
61 VAL LYS 0.409836 0.785714
62 ALA LEU LYS ILE ASP ASN LEU ASP 0.408602 0.933333
63 LYS TYR LYS 0.407895 0.647059
64 SER LEU LYS ILE ASP ASN MET ASP 0.407767 0.792453
65 GLU ASN LEU TYR PHE GLN 0.40625 0.75
66 ALA LYS GLU LYS SER ASP 0.405063 0.75
67 SER LEU ALA ASN THR VAL ALA THR LEU 0.4 0.770833
68 LYS CYS VAL VAL MET 0.4 0.808511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YP1; Ligand: LYS ASN LEU; Similar sites found: 70
This union binding pocket(no: 1) in the query (biounit: 1yp1.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NU4 MLA 0.003229 0.42955 None
2 1QJI PKF 0.006111 0.42775 None
3 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.02744 0.40335 None
4 1RL4 BRR 0.000007261 0.55711 1.06383
5 3SVJ 4LI 0.000007477 0.5849 1.48515
6 4GGL CJC 0.01713 0.40313 1.48515
7 2QES ADE 0.01035 0.40681 2.47525
8 2ZJ3 G6P 0.02228 0.40484 2.47525
9 5JF2 SF7 0.000006931 0.46396 2.9703
10 3KU0 ADE 0.01163 0.41185 2.9703
11 1KZN CBN 0.02082 0.40462 2.9703
12 2V57 PRL 0.01186 0.40509 3.15789
13 4B52 RDF 0.001077 0.46322 3.46535
14 1MOQ GLP 0.003098 0.44681 3.46535
15 2XVD AS6 0.0171 0.42122 3.46535
16 1Y79 LYS TRP 0.008919 0.41015 3.46535
17 3G5K BB2 0.000003947 0.4937 3.82514
18 4HP0 NOJ NAG NAG NAG 0.02176 0.41434 3.87597
19 4KX8 L2O VAL VAL ASP 0.0003522 0.49698 3.9604
20 4AR8 IP8 GLY PRO ALA 0.00003413 0.4622 3.9604
21 3AHO 3A2 0.004055 0.44972 3.9604
22 5KDS A2G THR ALA PRO GLY GLY NAG SIA 0.001205 0.40635 3.9604
23 2OUA AES 0.01178 0.41176 4.25532
24 1S17 GNR 0.000005134 0.46769 4.44444
25 4ARF IP8 GLY PRO ALA 0.00004626 0.53425 4.45545
26 3RV5 DXC 0.01321 0.40825 4.49438
27 2ZL4 ALA ALA ALA ALA 0.008852 0.40886 4.59184
28 3M6P BB2 0.000006851 0.57882 5.18135
29 4DR9 BB2 0.000003293 0.49568 5.20833
30 3G6N MET ALA SER 0.0003162 0.47775 5.2356
31 4GAA BES 0.00002149 0.46813 5.44554
32 3ZVS MLI 0.000000241 0.48797 5.625
33 1FBL HTA 0.000000001416 0.74726 5.94059
34 4A0M NAD 0.01556 0.42713 5.94059
35 4I8P NAD 0.0273 0.41624 5.94059
36 2OKL BB2 0.00000368 0.48117 5.94595
37 3E3U NVC 0.000004083 0.50368 6.09137
38 3TNF GNP 0.03214 0.40535 6.32184
39 1WS1 BB2 0.000004796 0.48938 6.41026
40 2RHO GSP 0.01388 0.42183 6.43564
41 1LQY BB2 0.000004805 0.4775 6.52174
42 3TTZ 07N 0.0154 0.40327 6.56566
43 4WZV E40 0.0000000766 0.49229 6.875
44 5CX8 TG6 0.01005 0.40823 6.93069
45 4BAE RWX 0.01349 0.40381 6.93069
46 3UWB BB2 0.000007077 0.43501 7.14286
47 4DV8 0LX 0.0001351 0.54143 7.42574
48 2EW5 Y12 0.001794 0.45887 7.73481
49 1Q3A NGH 0.0000008287 0.58394 7.87879
50 4QHP 32Q 0.002517 0.45527 7.92079
51 1HFS L04 0.000000009102 0.76107 8.125
52 1N6B DMZ 0.01806 0.40401 8.91089
53 3KP6 SAL 0.01104 0.41443 9.27152
54 2V6G NAP 0.0444 0.40258 9.40594
55 1G27 BB1 0.00000391 0.47027 9.52381
56 1EM6 NBG 0.03548 0.4185 10.396
57 4GQL R47 0.00000000348 0.43597 10.6918
58 2TCL RO4 0.0000000007455 0.58677 11.2426
59 3DWB RDF 0.0005951 0.47343 11.3861
60 4ZW3 4S9 0.0002341 0.5286 12.3762
61 1ZVX FIN 0.000000007375 0.44399 13.4969
62 1MMQ RRS 0.00000001323 0.57615 13.5294
63 1Q1Y BB2 0.000003137 0.50781 14.1361
64 2FV5 541 0.00000001328 0.46535 15.3465
65 3DBK RDF 0.0004017 0.40539 15.8416
66 4MRP GSH 0.02049 0.40297 15.8416
67 2XQ0 BES 0.0003534 0.47869 17.3267
68 1BKC INN 0.00000000102 0.67078 22.7723
69 4IN9 SER TRP PHE PRO 0.0000003868 0.57912 24.0964
70 4WKI 3PW 0.00000000007795 0.70832 45.5446
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