Receptor
PDB id Resolution Class Description Source Keywords
4AR8 2.05 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE PEPTIDASE DOMAIN OF COLLAGENASE T F CLOSTRIDIUM TETANI COMPLEXED WITH THE PEPTIDIC INHIBITOR ISP HOSPHONYL-GLY-PRO-ALA AT 2.05 ANGSTROM RESOLUTION. CLOSTRIDIUM TETANI HYDROLASE-INHIBITOR COMPLEX COLLAGENOLYSIS METALLOPROTEASEPEPTIDASE HYDROLASE
Ref.: STRUCTURAL BASIS FOR ACTIVITY REGULATION AND SUBSTR PREFERENCE OF CLOSTRIDIAL COLLAGENASES G, H, AND T. J.BIOL.CHEM. V. 288 20184 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:1731;
B:1731;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
CA B:1732;
A:1732;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
IP8 GLY PRO ALA D:0;
C:0;
Valid;
Valid;
none;
none;
submit data
394.385 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AR8 2.05 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE PEPTIDASE DOMAIN OF COLLAGENASE T F CLOSTRIDIUM TETANI COMPLEXED WITH THE PEPTIDIC INHIBITOR ISP HOSPHONYL-GLY-PRO-ALA AT 2.05 ANGSTROM RESOLUTION. CLOSTRIDIUM TETANI HYDROLASE-INHIBITOR COMPLEX COLLAGENOLYSIS METALLOPROTEASEPEPTIDASE HYDROLASE
Ref.: STRUCTURAL BASIS FOR ACTIVITY REGULATION AND SUBSTR PREFERENCE OF CLOSTRIDIAL COLLAGENASES G, H, AND T. J.BIOL.CHEM. V. 288 20184 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4AR8 - IP8 GLY PRO ALA n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 4AR8 - IP8 GLY PRO ALA n/a n/a
2 4ARF - IP8 GLY PRO ALA n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4AR8 - IP8 GLY PRO ALA n/a n/a
2 4ARF - IP8 GLY PRO ALA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IP8 GLY PRO ALA; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 IP8 GLY PRO ALA 1 1
2 PRO LEU 0.418919 0.672414
3 VAL PRO LEU 0.418919 0.672414
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AR8; Ligand: IP8 GLY PRO ALA; Similar sites found: 66
This union binding pocket(no: 1) in the query (biounit: 4ar8.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FBL HTA 0.005533 0.42896 2.16216
2 4DR9 BB2 0.00008491 0.48811 2.60417
3 1LQY BB2 0.0002262 0.47177 2.71739
4 5L44 K26 0.0005355 0.4527 2.79188
5 2W14 WR2 0.0001457 0.47068 2.9703
6 4IN9 SER TRP PHE PRO 0.0002958 0.40377 3.01205
7 2P0D I3P 0.01762 0.43948 3.10078
8 4KX8 L2O VAL VAL ASP 0.000009772 0.53797 3.29949
9 5MRH Q9Z 0.009566 0.41326 3.29949
10 4J56 FAD 0.03649 0.40215 3.29949
11 5JF2 SF7 0.001484 0.41715 3.43137
12 2FV5 541 0.0001738 0.4985 3.44828
13 1ATL 0QI 0.00009572 0.49768 3.46535
14 1QJI PKF 0.00377 0.41514 3.5
15 1BKC INN 0.00006335 0.47846 3.51562
16 4GAA BES 0.000007043 0.53598 3.5533
17 5A3Y VAL LYS 0.007594 0.42602 3.5533
18 3M6P BB2 0.0001003 0.48751 3.62694
19 1Q1Y BB2 0.0004679 0.46034 3.66492
20 1RL4 BRR 0.00002806 0.45827 3.7234
21 1KAP GLY SER ASN SER 0.0008884 0.42875 3.80711
22 3G5K BB2 0.00057 0.4515 3.82514
23 3UWB BB2 0.001928 0.43817 3.8961
24 1YP1 LYS ASN LEU 0.00003413 0.4622 3.9604
25 3HBV ALA LYS ALA SER GLN ALA ALA 0.0009132 0.42964 4.06091
26 1G27 BB1 0.00009897 0.46442 4.16667
27 4TMN 0PK 0.0001521 0.42919 4.43038
28 3SVJ 4LI 0.00136 0.44322 4.4335
29 2ZXG S23 0.000002048 0.58097 4.56853
30 3E3U NVC 0.00005677 0.48756 4.56853
31 2TCL RO4 0.000127 0.48773 4.73373
32 4DD8 BAT 0.0001208 0.44392 4.80769
33 4CA5 3EF 0.0007386 0.48983 4.82234
34 2OKL BB2 0.001102 0.43019 4.86486
35 3Q2H QHF 0.0002121 0.47539 5.05051
36 3DWB RDF 0.0007455 0.43292 5.07614
37 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.00002576 0.40081 5.07614
38 3WV1 WHH 0.0004456 0.49351 5.26316
39 1Y79 LYS TRP 0.00008042 0.45642 5.32995
40 5A0R ACE GLU VAL ASN PRO 0.0001786 0.49292 5.55556
41 2XQ0 BES 0.00001859 0.48404 5.58376
42 1R55 097 0.0002496 0.49071 5.60748
43 4WZV E40 0.0001288 0.49581 5.625
44 2J83 BAT 0.0004766 0.4618 5.72519
45 4QHP 32Q 0.000009047 0.542 6.34518
46 4V3I ASP LEU THR ARG PRO 0.00718 0.43232 6.61479
47 4WKI 3PW 0.0002826 0.45095 6.80851
48 1MMQ RRS 0.0002178 0.46052 7.05882
49 2YB9 HA0 0.004331 0.46131 7.1066
50 1S17 GNR 0.000154 0.48164 7.22222
51 1Q3A NGH 0.00009829 0.45287 7.27273
52 4BXK 1IU 0.0008244 0.47469 7.61421
53 1WS1 BB2 0.0001754 0.47416 7.69231
54 1RM8 BAT 0.00006965 0.4497 8.28402
55 1KUK PCA LYS TRP 0.003034 0.40787 9.35961
56 1HFS L04 0.03157 0.4192 9.375
57 3ZVS MLI 0.00000632 0.57497 10
58 4B52 RDF 0.0001491 0.47038 10.1974
59 5V4R MGT 0.008169 0.41612 10.4938
60 3DBK RDF 0.0001701 0.47969 11.6279
61 4DV8 0LX 0.00001258 0.55897 12.6904
62 3D3X ARG ILE MET GLU NH2 0.0008576 0.41005 12.9442
63 3HY9 098 0.0003319 0.46667 13.1222
64 4JE7 BB2 0.00404 0.41796 14.7208
65 1GG6 APL 0.004071 0.43012 18.3206
66 4ZW3 4S9 0.000002388 0.59347 19.0355
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