Atomistry » Chlorine » PDB 4m5g-4mdn » 4m5g
Atomistry »
  Chlorine »
    PDB 4m5g-4mdn »
      4m5g »

Chlorine in PDB 4m5g: The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase

Enzymatic activity of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase

All present enzymatic activity of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase:
2.7.6.3;

Protein crystallography data

The structure of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase, PDB code: 4m5g was solved by M.Yun, D.Hoagland, G.Kumar, B.Waddell, C.O.Rock, R.E.Lee, S.W.White, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.20 / 1.31
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 35.875, 57.417, 38.327, 90.00, 113.96, 90.00
R / Rfree (%) 14.4 / 17.7

Other elements in 4m5g:

The structure of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase also contains other interesting chemical elements:

Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase (pdb code 4m5g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase, PDB code: 4m5g:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4m5g

Go back to Chlorine Binding Sites List in 4m5g
Chlorine binding site 1 out of 4 in the The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:18.6
occ:1.00
 O A:HOH513 3.0 23.9 1.0
O A:HOH438 3.2 17.9 1.0
N A:LEU15 3.3 9.3 1.0
C A:SER13 3.5 11.1 1.0
N A:PRO14 3.5 10.3 1.0
CA A:SER13 3.5 12.9 1.0
CB A:LEU15 3.6 10.3 1.0
CD A:PRO14 3.7 11.6 1.0
CB A:SER13 3.8 15.2 1.0
O A:SER13 4.0 11.5 1.0
CA A:LEU15 4.0 9.3 1.0
CZ2 A:TRP158 4.0 13.3 1.0
C A:PRO14 4.2 9.1 1.0
CA A:PRO14 4.3 9.6 1.0
N A:GLU16 4.5 9.9 1.0
O A:HOH545 4.5 43.5 1.0
OG A:SER13 4.5 18.2 1.0
CB A:PRO14 4.6 9.9 1.0
O A:HOH439 4.7 28.6 1.0
O A:HOH440 4.8 34.4 1.0
NE1 A:TRP158 4.8 14.0 1.0
CG A:PRO14 4.8 11.1 1.0
CE2 A:TRP158 4.8 13.0 1.0
N A:SER13 4.9 13.5 1.0
C A:LEU15 4.9 9.3 1.0
CH2 A:TRP158 5.0 13.0 1.0
CG A:LEU15 5.0 11.8 1.0

Chlorine binding site 2 out of 4 in 4m5g

Go back to Chlorine Binding Sites List in 4m5g
Chlorine binding site 2 out of 4 in the The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:12.4
occ:1.00
 O A:HOH500 3.0 23.7 1.0
O A:HOH499 3.2 27.7 1.0
NZ A:LYS119 3.3 16.1 1.0
CG A:ASP139 3.3 9.7 1.0
OD1 A:ASP139 3.4 9.1 1.0
N A:ASP139 3.5 7.5 1.0
CB A:ASP139 3.6 9.1 1.0
CD A:PRO138 3.6 8.4 1.0
CB A:PHE137 3.7 8.2 1.0
OD2 A:ASP139 3.7 11.3 1.0
CE A:LYS119 3.8 13.5 1.0
CG A:PRO114 3.8 8.6 1.0
N A:PRO138 3.9 7.6 1.0
CA A:ASP139 4.2 7.9 1.0
CB A:PRO138 4.3 9.7 1.0
CD2 A:PHE137 4.3 8.3 1.0
CG A:PRO138 4.3 9.4 1.0
CG A:PHE137 4.4 8.1 1.0
C A:PRO138 4.4 7.3 1.0
CA A:PRO138 4.4 8.1 1.0
C A:PHE137 4.5 7.2 1.0
O A:HOH563 4.5 30.5 1.0
CD A:PRO114 4.6 8.5 1.0
CB A:PRO114 4.6 7.7 1.0
CA A:PHE137 4.7 7.8 1.0

Chlorine binding site 3 out of 4 in 4m5g

Go back to Chlorine Binding Sites List in 4m5g
Chlorine binding site 3 out of 4 in the The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl307

b:18.6
occ:1.00
 O A:HOH406 3.0 15.4 1.0
O A:HOH408 3.1 25.5 1.0
N A:GLY122 3.2 6.1 1.0
CD1 A:PHE152 3.7 15.8 1.0
O A:HOH407 3.8 19.6 1.0
CD1 A:LEU45 3.8 17.7 1.0
CA A:GLY122 3.9 6.5 1.0
O A:ASN120 3.9 8.2 1.0
CA A:ARG121 4.1 5.8 1.0
C A:ARG121 4.1 5.6 1.0
CE1 A:PHE152 4.2 16.7 1.0
C A:ASN120 4.7 7.0 1.0
CG A:LEU45 4.7 17.2 1.0
CD2 A:LEU45 4.8 18.7 1.0
N A:ARG121 4.8 5.8 1.0
CG A:PHE152 4.8 15.7 1.0
N A:PHE123 4.9 6.5 1.0
C A:GLY122 5.0 6.2 1.0

Chlorine binding site 4 out of 4 in 4m5g

Go back to Chlorine Binding Sites List in 4m5g
Chlorine binding site 4 out of 4 in the The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl308

b:23.5
occ:1.00
 N A:THR93 3.3 9.5 1.0
O A:GLY81 3.6 22.1 1.0
N A:VAL83 3.6 28.3 1.0
CA A:ARG92 3.6 10.3 1.0
CG2 A:THR93 3.7 14.2 1.0
OG1 A:THR93 3.7 15.4 1.0
CA A:ARG82 3.8 21.0 1.0
CB A:ARG92 3.9 13.1 1.0
C A:ARG92 4.0 9.5 1.0
CB A:THR93 4.1 13.1 1.0
C A:ARG82 4.2 24.1 1.0
CD A:ARG82 4.3 19.3 1.0
CA A:THR93 4.3 9.6 1.0
CD1 A:LEU11 4.3 12.1 1.0
C A:GLY81 4.4 20.7 1.0
O A:VAL83 4.4 35.4 1.0
O A:PRO91 4.4 10.0 1.0
O A:HOH550 4.5 38.7 1.0
N A:ARG82 4.5 19.9 1.0
CA A:VAL83 4.7 32.8 1.0
CB A:ARG82 4.8 19.2 1.0
N A:ARG92 4.8 9.2 1.0
CG A:ARG82 4.9 19.5 1.0
CB A:VAL83 4.9 34.6 1.0

Reference:

M.K.Yun, D.Hoagland, G.Kumar, M.B.Waddell, C.O.Rock, R.E.Lee, S.W.White. The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase. Bioorg.Med.Chem. V. 22 2157 2014.
ISSN: ISSN 0968-0896
PubMed: 24613625
DOI: 10.1016/J.BMC.2014.02.022
Page generated: Sun Jul 21 19:34:47 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy