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Chlorine in PDB 8g1v: Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2

Enzymatic activity of Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2

All present enzymatic activity of Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2:
3.4.21.109;

Protein crystallography data

The structure of Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2, PDB code: 8g1v was solved by S.Lovell, M.M.Kashipathy, K.P.Battaile, J.W.Janetka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.90 / 1.35
Space group P 62 2 2
Cell size a, b, c (Å), α, β, γ (°) 149.473, 149.473, 58.501, 90, 90, 120
R / Rfree (%) 13.1 / 15.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2 (pdb code 8g1v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2, PDB code: 8g1v:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 8g1v

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Chlorine binding site 1 out of 5 in the Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl905

b:25.8
occ:1.00
 NH1 A:ARG841 2.9 30.5 1.0
O A:HOH1282 3.0 25.2 1.0
O A:HOH1006 3.2 21.7 1.0
CD2 A:PHE739 3.7 17.7 1.0
N A:PHE739 3.7 25.4 1.0
CG A:PRO843 3.9 16.4 1.0
CD A:PRO843 3.9 15.5 1.0
CD A:ARG841 4.1 20.8 1.0
CZ A:ARG841 4.1 26.9 1.0
CG A:ARG841 4.1 17.3 1.0
CA A:VAL738 4.2 32.8 1.0
O A:HIS737 4.3 26.5 1.0
CB A:ARG841 4.4 16.2 1.0
CB A:PHE739 4.4 18.7 1.0
C A:VAL738 4.5 30.1 1.0
CE2 A:PHE739 4.5 17.8 1.0
SD A:MET789 4.5 22.8 1.0
CG A:PHE739 4.5 17.4 1.0
NE A:ARG841 4.6 25.1 1.0
O A:HOH1287 4.6 28.4 1.0
CA A:PHE739 4.7 21.3 1.0
CB A:PRO843 4.8 17.1 1.0
O A:PHE739 4.9 22.3 1.0
CB A:VAL738 4.9 40.9 1.0
CE A:MET789 4.9 22.9 1.0

Chlorine binding site 2 out of 5 in 8g1v

Go back to Chlorine Binding Sites List in 8g1v
Chlorine binding site 2 out of 5 in the Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl906

b:27.5
occ:1.00
 OG A:SER647 3.0 19.3 1.0
ND2 A:ASN649 3.1 27.5 1.0
O A:HOH1012 3.3 39.6 1.0
CB A:SER647 3.6 18.3 1.0
CB A:ASN649 3.7 20.0 1.0
N A:ASN649 3.8 17.2 1.0
CD1 A:TRP650 3.8 17.9 1.0
CG A:ASN649 3.9 23.5 1.0
CD A:PRO648 3.9 19.1 1.0
N A:PRO648 4.2 18.0 1.0
CA A:ASN649 4.3 17.8 1.0
NE1 A:TRP650 4.4 19.0 1.0
CG2 A:VAL855 4.5 24.8 1.0
C A:SER647 4.7 17.8 1.0
CA A:SER647 4.7 16.3 1.0
C A:PRO648 4.7 17.9 1.0
CG A:PRO648 4.8 19.2 1.0
O A:HOH1184 4.8 40.6 1.0
CB A:PRO648 4.8 19.2 1.0
CA A:PRO648 4.8 18.9 1.0
C A:ASN649 4.9 17.1 1.0
O A:THR853 4.9 27.2 1.0
N A:TRP650 4.9 15.9 1.0
CG A:TRP650 4.9 16.6 1.0

Chlorine binding site 3 out of 5 in 8g1v

Go back to Chlorine Binding Sites List in 8g1v
Chlorine binding site 3 out of 5 in the Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl907

b:29.4
occ:1.00
 O A:HOH1275 3.1 32.0 1.0
N A:ARG693 3.2 19.3 1.0
O A:HOH1258 3.6 47.7 1.0
CD A:ARG692 3.7 20.1 1.0
CA A:ARG692 3.8 19.9 1.0
CB A:GLU718 3.8 25.5 1.0
CB A:LYS719 4.0 24.2 1.0
CB A:ARG693 4.0 22.6 1.0
CG A:LYS719 4.0 29.3 1.0
C A:ARG692 4.0 18.9 1.0
N A:LYS719 4.0 21.7 1.0
CA A:ARG693 4.1 20.0 1.0
CG A:ARG693 4.2 26.7 1.0
CB A:ARG692 4.2 19.7 1.0
CD A:LYS719 4.2 35.1 1.0
CG A:GLU718 4.4 33.0 1.0
O A:ARG693 4.4 21.2 1.0
C A:GLU718 4.6 22.8 1.0
O A:GLU691 4.6 20.9 1.0
CA A:LYS719 4.6 22.2 1.0
CG A:ARG692 4.6 19.6 1.0
CA A:GLU718 4.6 22.7 1.0
CD A:ARG693 4.6 31.5 1.0
O A:HOH1238 4.7 49.1 1.0
C A:ARG693 4.7 18.6 1.0
NE A:ARG692 4.8 21.6 1.0
O A:HOH1153 4.8 33.6 1.0
N A:GLU718 4.8 20.0 1.0
N A:ARG692 4.9 19.6 1.0
O A:LYS719 5.0 21.2 1.0

Chlorine binding site 4 out of 5 in 8g1v

Go back to Chlorine Binding Sites List in 8g1v
Chlorine binding site 4 out of 5 in the Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl908

b:18.1
occ:1.00
 O A:HOH1319 3.2 25.2 0.5
O A:HOH1075 3.2 20.8 1.0
O A:HOH1121 3.2 14.5 1.0
N A:ASN772 3.4 15.8 1.0
CG2 A:ILE771 3.8 16.7 0.5
CA A:ILE771 3.8 14.7 0.5
CA A:ILE771 3.9 14.0 0.5
CG2 A:ILE771 3.9 14.9 0.5
CB A:ASN772 4.1 21.0 1.0
CB A:ILE771 4.2 15.5 0.5
C A:ILE771 4.2 14.5 1.0
CG1 A:ILE771 4.2 15.5 0.5
CD1 A:ILE771 4.3 15.3 0.5
CD1 A:LEU794 4.3 16.6 1.0
CA A:ASN772 4.4 16.9 1.0
CB A:ILE771 4.5 14.1 0.5
O A:VAL770 4.6 13.6 1.0
CG A:LEU794 4.8 16.0 1.0

Chlorine binding site 5 out of 5 in 8g1v

Go back to Chlorine Binding Sites List in 8g1v
Chlorine binding site 5 out of 5 in the Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132- 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl909

b:44.8
occ:1.00
 O3 A:SO4904 2.7 39.5 1.0
NE A:ARG833 3.0 16.7 1.0
ND2 A:ASN834 3.2 21.2 1.0
O A:HOH1038 3.4 32.7 1.0
O A:HOH1072 3.5 16.9 1.0
NH2 A:ARG833 3.5 17.4 1.0
CZ A:ARG833 3.7 15.8 1.0
CD A:ARG833 3.9 16.2 1.0
S A:SO4904 4.1 35.8 1.0
CG A:ASN834 4.3 17.5 1.0
OD1 A:ASN834 4.4 18.5 1.0
O1 A:SO4904 4.4 35.3 1.0
CG A:ARG833 4.6 15.8 1.0
O2 A:SO4904 4.8 44.1 1.0

Reference:

S.Lovell, J.W.Janetka. Use of Protease Substrate Specificity Screening in the Rational Design of Selective Protease Inhibitors with Unnatural Amino Acids: Application to Hgfa, Matriptase and Hepsin Protein Sci. 2024.
ISSN: ESSN 1469-896X
Page generated: Tue Jul 30 09:51:55 2024

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