Receptor
PDB id Resolution Class Description Source Keywords
1KUK 1.45 Å EC: 3.4.24.44 CRYSTAL STRUCTURE OF A TAIWAN HABU VENOM METALLOPROTEINASE C WITH PEKW. PROTOBOTHROPS MUCROSQUAMATUS ALPHA/BETA PROTEIN RETRO-BINDING MANNER HYDROLASE-HYDROLASINHIBITOR COMPLEX
Ref.: DETERMINANTS OF THE INHIBITION OF A TAIWAN HABU VEN METALLOPROTEINASE BY ITS ENDOGENOUS INHIBITORS REVE X-RAY CRYSTALLOGRAPHY AND SYNTHETIC INHIBITOR ANALO EUR.J.BIOCHEM. V. 269 3047 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:801;
A:802;
A:803;
A:804;
A:805;
A:806;
A:807;
A:808;
A:809;
A:810;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
PCA LYS TRP B:251;
Valid;
none;
Ki = 0.124 mM
444.512 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KUK 1.45 Å EC: 3.4.24.44 CRYSTAL STRUCTURE OF A TAIWAN HABU VENOM METALLOPROTEINASE C WITH PEKW. PROTOBOTHROPS MUCROSQUAMATUS ALPHA/BETA PROTEIN RETRO-BINDING MANNER HYDROLASE-HYDROLASINHIBITOR COMPLEX
Ref.: DETERMINANTS OF THE INHIBITION OF A TAIWAN HABU VEN METALLOPROTEINASE BY ITS ENDOGENOUS INHIBITORS REVE X-RAY CRYSTALLOGRAPHY AND SYNTHETIC INHIBITOR ANALO EUR.J.BIOCHEM. V. 269 3047 2002
Members (3)
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
70% Homology Family (3)
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
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: PCA LYS TRP; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 PCA LYS TRP 1 1
2 PCA GLN TRP 0.816092 0.918367
3 PCA ASN TRP 0.744444 0.846154
4 LYS TRP 0.616279 0.875
5 LYS TRP LYS 0.542553 0.9375
6 ACE GLU TRP TRP TRP 0.536082 0.823529
7 ASP GLU ASP LYS TRP ASP ASP PHE 0.5 0.882353
8 ALA LEU ASP LYS TRP ASP 0.5 0.833333
9 TYR GLU TRP 0.495238 0.807692
10 ALA VAL PRO TRP 0.468468 0.789474
11 GLU LEU GLU LYS TRP ALA SER 0.466667 0.821429
12 ALA LEU ASP LYS TRP ALA SER 0.462185 0.775862
13 TRP GLU GLU LEU 0.461538 0.807692
14 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.454545 0.766667
15 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.454545 0.766667
16 TRP PRO TRP 0.448598 0.818182
17 ALA LEU ASP LYS TRP GLN ASN 0.447368 0.849057
18 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.444444 0.714286
19 GLY SER ASP PRO TRP LYS 0.444444 0.770492
20 GLU LEU ASP LYS TRP ALA SER 0.44 0.775862
21 THR SER THR THR SER VAL ALA SER SER TRP 0.436975 0.677966
22 GLU LEU ASP LYS TRP ALA ASN 0.436508 0.789474
23 GLU ALA ASP LYS TRP GLN SER 0.436508 0.821429
24 GLU GLN ASP LYS TRP ALA SER 0.436508 0.821429
25 GLU LEU ASP LYS TRP ALA GLY 0.435484 0.818182
26 ARG LEU TRP SER 0.434783 0.68254
27 GLU ASP ASN ASP TRP ASN 0.431373 0.754717
28 ASP TRP ASN 0.431373 0.754717
29 GLU ASN ASP LYS TRP ALA SER 0.428571 0.775862
30 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.428571 0.666667
31 PRO LEU PAT 0.428571 0.721311
32 ACE TRP ARG VAL PRO 0.428571 0.69697
33 ASP SER TRP LYS ASP GLY CYS TYR 0.426357 0.810345
34 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.424779 0.727273
35 GLU LEU ASP ORN TRP ALA SER 0.421875 0.758621
36 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.421053 0.762712
37 ILE ASP TRP PHE ASP GLY LYS GLU 0.419118 0.821429
38 ILE ASP TRP PHE GLU GLY LYS GLU 0.419118 0.854545
39 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.416667 0.703125
40 VAL ASP SER LYS ASN THR SER SER TRP 0.415385 0.737705
41 ILE ASP TRP PHE ASP GLY LYS ASP 0.413534 0.821429
42 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.412698 0.698413
43 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.412214 0.849057
44 ASP TRP GLU ILE VAL 0.411765 0.759259
45 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.411765 0.638889
46 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.406897 0.79661
47 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.406452 0.671429
48 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.40625 0.87037
49 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.405405 0.661765
50 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.404412 0.681818
51 MET ASN TRP ASN ILE 0.401786 0.701754
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KUK; Ligand: PCA LYS TRP; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 1kuk.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3G6N MET ALA SER 0.0004517 0.47936 None
2 3G5K BB2 0.00009811 0.46823 None
3 3KO0 TFP 0.001207 0.46322 None
4 2OKL BB2 0.00001047 0.49959 1.08108
5 3SVJ 4LI 0.00002258 0.4569 1.97044
6 1Q1Y BB2 0.00001301 0.51874 2.09424
7 1LQY BB2 0.00003073 0.47939 2.17391
8 3O01 DXC 0.0008638 0.50903 2.46305
9 5JF2 SF7 0.00002764 0.47345 2.46305
10 2GBB CIT 0.01105 0.41046 2.5641
11 3UWB BB2 0.0000102 0.4617 2.5974
12 3N7S 3N7 0.01358 0.41552 2.6087
13 2EW5 Y12 0.00004953 0.51621 2.76243
14 2XQ0 BES 0.002184 0.43988 2.95567
15 5CX8 TG6 0.01327 0.41167 2.95567
16 4M6G ALA ZGL 0.01973 0.40079 2.95567
17 1SBR VIB 0.003476 0.43542 3
18 4GAA BES 0.000382 0.44263 3.44828
19 2YIV YIV 0.01141 0.40333 3.44828
20 2PZE ATP 0.02357 0.4007 3.44828
21 3M6P BB2 0.000004288 0.51376 3.62694
22 1WS1 BB2 0.00001002 0.51003 3.84615
23 4ZGM 32M 0.01958 0.41139 4.09836
24 1FBL HTA 0.0000008729 0.59429 4.92611
25 4RW3 PLM 0.04517 0.40772 4.92611
26 4ARF IP8 GLY PRO ALA 0.004048 0.40215 4.92611
27 5V4R MGT 0.01107 0.41823 4.93827
28 2VWA PTY 0.01046 0.42211 4.9505
29 4IYO NAK 0.01243 0.42231 5.41872
30 2TCL RO4 0.0000003304 0.53804 5.91716
31 1R6N 434 0.01891 0.40392 6.40394
32 1RL4 BRR 0.000306 0.48774 6.91489
33 2Z9I GLY ALA THR VAL 0.02241 0.40048 7.38916
34 5UGW GSH 0.0006128 0.49145 7.42857
35 3B9Z CO2 0.009631 0.4198 7.88177
36 1S17 GNR 0.00002004 0.47689 8.37438
37 1ZVX FIN 0.0000002298 0.44044 8.58896
38 5KD8 TNR 0.007188 0.41975 8.86699
39 3HBV ALA LYS ALA SER GLN ALA ALA 0.005935 0.4099 9.35961
40 4AR8 IP8 GLY PRO ALA 0.003034 0.40787 9.35961
41 4UMJ BFQ 0.01328 0.40547 9.35961
42 1Q3A NGH 0.000002159 0.58477 9.69697
43 2J83 BAT 0.0000002312 0.53883 9.85222
44 1HFS L04 0.0000004671 0.44422 10
45 5CHR 4NC 0.01476 0.40787 10.219
46 4GQL R47 0.0000004877 0.42493 10.6918
47 1MMQ RRS 0.000001406 0.53619 11.1765
48 1G27 BB1 0.000009468 0.48979 11.3095
49 4DR9 BB2 0.00001592 0.50218 11.4583
50 3E3U NVC 0.00005215 0.49209 11.6751
51 4WZV E40 0.0000005748 0.49288 12.5
52 1RM8 BAT 0.000003245 0.58556 13.0178
53 3ZVS MLI 0.000002679 0.57108 13.125
54 3MYZ TFX 0.01769 0.43451 18
55 2FV5 541 0.000000006161 0.4992 24.6305
56 1BKC INN 0.0000003249 0.60508 25.6158
57 2V57 PRL 0.01643 0.40752 27.3684
58 4IN9 SER TRP PHE PRO 0.000003413 0.59024 28.3133
59 4WKI 3PW 0.0000000007349 0.72621 43.8424
60 3HY9 098 0.000000005003 0.61685 48.2759
61 3Q2H QHF 0.00000001554 0.60108 49.7537
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