Receptor
PDB id Resolution Class Description Source Keywords
3HBV 1.95 Å EC: 3.4.24.- PRTC METHIONINE MUTANTS: M226A IN-HOUSE ERWINIA CHRYSANTHEMI MET-TURN BETA ROLL ZINC METALLOPROTEASE METZINCIN CALCIUM HYDROLASE METAL-BINDING PROTEASE SECRETED ZYMOGEN
Ref.: METZINCIN'S CANONICAL METHIONINE IS RESPONSIBLE FOR THE STRUCTURAL INTEGRITY OF THE ZINC-BINDING SITE BIOL.CHEM. V. 390 875 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA LYS ALA SER GLN ALA ALA Z:1;
Valid;
none;
submit data
631.732 n/a O=C(N...
CA P:480;
P:481;
P:482;
P:483;
P:484;
P:485;
P:487;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL P:1;
P:3;
P:600;
P:601;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
ZN P:486;
P:488;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HBV 1.95 Å EC: 3.4.24.- PRTC METHIONINE MUTANTS: M226A IN-HOUSE ERWINIA CHRYSANTHEMI MET-TURN BETA ROLL ZINC METALLOPROTEASE METZINCIN CALCIUM HYDROLASE METAL-BINDING PROTEASE SECRETED ZYMOGEN
Ref.: METZINCIN'S CANONICAL METHIONINE IS RESPONSIBLE FOR THE STRUCTURAL INTEGRITY OF THE ZINC-BINDING SITE BIOL.CHEM. V. 390 875 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3HDA - ALA GLU ALA ALA GLN ALA n/a n/a
2 3HBU - ALA LYS ALA ALA n/a n/a
3 3HBV - ALA LYS ALA SER GLN ALA ALA 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 15 families.
1 3HDA - ALA GLU ALA ALA GLN ALA n/a n/a
2 3HBU - ALA LYS ALA ALA n/a n/a
3 3HBV - ALA LYS ALA SER GLN ALA ALA n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3HDA - ALA GLU ALA ALA GLN ALA n/a n/a
2 3HBU - ALA LYS ALA ALA n/a n/a
3 3HBV - ALA LYS ALA SER GLN ALA ALA n/a n/a
4 1KAP - GLY SER ASN SER n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA LYS ALA SER GLN ALA ALA; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA LYS ALA SER GLN ALA ALA 1 1
2 ALA LYS ALA ALA 0.716418 0.785714
3 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.623656 0.803922
4 ALA LYS ALA ILE ALA 0.6 0.75
5 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.6 0.773585
6 ALA GLU ALA ALA GLN ALA 0.594937 0.767442
7 GLY LEU TYR ALA SER LYS LEU ALA 0.556701 0.788462
8 ALA ALA SER ALA SER ALA 0.555556 0.813953
9 SER LYS SER MLZ ASP ARG LYS TYR THR LEU 0.533333 0.836735
10 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.53012 0.888889
11 ALA ARG THR LYS GLN THR ALA ARG LYS 0.504951 0.803922
12 ALA ARG THR LYS GLN THR ALA ARG 0.504951 0.803922
13 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.5 0.888889
14 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.494505 0.759259
15 LYS ALA ALA ARG ALY SER ALA PRO ALA 0.488889 0.803922
16 LYS ALA ALA ARG M3L SER ALA 0.480392 0.672131
17 ALA HIS ALA LYS ALA 0.478723 0.622642
18 ALA THR ILE MET MET GLN ARG GLY 0.468085 0.6875
19 ALA ARG THR ALY GLN THR ALA 0.465347 0.773585
20 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.463636 0.650794
21 LEU ALA SER LEU GLU SER GLN SER 0.462366 0.869565
22 ALA GLN PHE SER ALA SER ALA SER ARG 0.461538 0.773585
23 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.460784 0.66129
24 ALA ARG THR MLY GLN THR ALA 0.460784 0.683333
25 ALA ARG THR M3L GLN THR ALA 0.460784 0.66129
26 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.460784 0.683333
27 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.460784 0.66129
28 SER LEU SER GLN SER LEU SER GLN SER 0.460674 0.888889
29 ASN LEU LEU GLN LYS LYS 0.456522 0.782609
30 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.449438 0.816327
31 PHE GLU ALA LYS LYS LEU VAL 0.448276 0.73913
32 TYR GLN SER LYS LEU 0.445545 0.807692
33 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.445455 0.719298
34 THR LYS ASN TYR LYS GLN PHE SER VAL 0.441441 0.763636
35 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.440367 0.84
36 ALA GLN THR ALA ARG ALY SER THR 0.428571 0.792453
37 ALA ARG THR MLY GLN THR ALA ARG LYS 0.427273 0.683333
38 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.427184 0.875
39 ALA ALA ALA ALA SER ALA ALA 0.423077 0.813953
40 ALA GLU ALA VAL PRO TRP LYS SER GLU 0.421687 0.704545
41 LYS GLN THR SER VAL 0.420455 0.847826
42 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.417323 0.66129
43 LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU 0.415094 0.765957
44 ALA ARG THR M3L GLN THR ALA ARG 0.412844 0.650794
45 ALA SER VAL SER ALA 0.4125 0.795455
46 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.409524 0.705882
47 GLU GLN TYR LYS PHE TYR SER VAL 0.40708 0.777778
48 ALA LYS GLU LYS SER ASP 0.406593 0.866667
49 ALA ALA LEU THR ARG ALA 0.405941 0.764706
50 ACE GLY ALA ALA GLN GLU GLU 0.404494 0.795455
51 ACE GLN THR ALA ARG KCR SER THR 0.403361 0.792453
52 LYS GLN LYS 0.402439 0.772727
53 LYS ALA SER VAL GLY 0.402174 0.931818
54 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.401869 0.745455
55 ALA ARG THR M3L GLN THR ALA ARG LYS 0.401869 0.66129
56 LYS LYS LYS ALA 0.4 0.75
57 GLU GLN ASP LYS TRP ALA SER 0.4 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HBV; Ligand: ALA LYS ALA SER GLN ALA ALA; Similar sites found: 51
This union binding pocket(no: 1) in the query (biounit: 3hbv.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4GAA BES 0.0008301 0.43232 1.2987
2 3DBK RDF 0.0007163 0.46168 1.3289
3 4DV8 0LX 0.001497 0.46908 1.51515
4 4KX8 L2O VAL VAL ASP 0.0001089 0.50248 1.94805
5 3DWB RDF 0.0009832 0.4457 1.94805
6 3AHO 3A2 0.0008324 0.46831 2.38095
7 4QHP 32Q 0.002709 0.43837 2.38095
8 5V4R MGT 0.0003935 0.48351 2.46914
9 1S17 GNR 0.0001621 0.44188 2.77778
10 2BP1 FLC 0.02169 0.40556 2.81385
11 3M6P BB2 0.001197 0.44674 3.10881
12 1BKC INN 0.0002131 0.47611 3.125
13 4WKI 3PW 0.002369 0.42819 3.40426
14 4TMN 0PK 0.0002583 0.40493 3.48101
15 2OKL BB2 0.00282 0.40257 3.78378
16 1LQY BB2 0.0003804 0.43733 3.80435
17 4AR8 IP8 GLY PRO ALA 0.0009132 0.42964 4.06091
18 1Q1Y BB2 0.00236 0.43072 4.18848
19 3KDU NKS 0.02969 0.41472 4.33213
20 1QJI PKF 0.0001768 0.4853 4.5
21 2Q8H TF4 0.01092 0.42476 4.6683
22 4DR9 BB2 0.00008071 0.47223 4.6875
23 4ARF IP8 GLY PRO ALA 0.004641 0.41938 4.82234
24 3SVJ 4LI 0.00175 0.4474 5.41872
25 3G5K BB2 0.002682 0.41108 5.46448
26 1H0A I3P 0.01445 0.40803 5.6962
27 1ATL 0QI 0.0003265 0.4841 5.94059
28 4AIG FLX 0.005185 0.41703 5.97015
29 4ZW3 4S9 0.0005366 0.49134 6.49351
30 4B52 RDF 0.0003135 0.47117 6.57895
31 3E3U NVC 0.00005467 0.49055 6.59898
32 5L44 K26 0.00129 0.422 7.14286
33 1KQR MNA 0.01972 0.41218 7.26257
34 4Z5W TYS ILE TYS THR GLN 0.01898 0.40404 7.35931
35 1Y79 LYS TRP 0.0007775 0.4332 8.00866
36 1J78 VDY 0.0009927 0.45641 8.0786
37 1G27 BB1 0.00009449 0.44966 8.92857
38 1KUK PCA LYS TRP 0.005935 0.4099 9.35961
39 5OCA 9QZ 0.005897 0.43821 12.4424
40 1WS1 BB2 0.0001627 0.46095 13.4615
41 1FBL HTA 0.0003649 0.45761 15.6757
42 5JF2 SF7 0.001505 0.40635 18.1373
43 5UE4 5XQ 0.01242 0.40793 20.7627
44 1RL4 BRR 0.0003495 0.48488 25
45 4IN9 SER TRP PHE PRO 0.0001565 0.4286 26.506
46 1MMQ RRS 0.00003697 0.47529 30
47 4WZV E40 0.000006735 0.44889 30.625
48 1Q3A NGH 0.0002431 0.45642 32.7273
49 1HFS L04 0.000002104 0.60798 34.375
50 1ZVX FIN 0.000005494 0.59072 38.0368
51 2TCL RO4 0.000005317 0.56447 40.2367
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