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Chlorine in PDB 4b4u: Crystal Structure of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor

Enzymatic activity of Crystal Structure of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor

All present enzymatic activity of Crystal Structure of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor:
1.5.1.5; 3.5.4.9;

Protein crystallography data

The structure of Crystal Structure of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor, PDB code: 4b4u was solved by T.C.Eadsforth, F.V.Maluf, W.N.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.60 / 1.45
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.036, 80.126, 68.620, 90.00, 107.11, 90.00
R / Rfree (%) 12.173 / 15.151

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor (pdb code 4b4u). 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 of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor, PDB code: 4b4u:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4b4u

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Chlorine binding site 1 out of 5 in the Crystal Structure of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1283

b:23.2
occ:1.00
 O A:HOH2108 3.0 24.1 1.0
O A:HOH2054 3.1 28.6 1.0
O A:HOH2135 3.2 28.5 1.0
NH2 A:ARG58 3.3 16.6 1.0
NH1 A:ARG51 3.5 26.6 1.0
CD A:ARG51 3.8 22.3 1.0
CA A:GLY54 3.8 10.7 1.0
NH1 A:ARG58 3.8 16.5 1.0
OG A:SER64 3.9 16.7 1.0
CZ A:ARG58 4.0 14.1 1.0
CA A:ARG51 4.2 13.2 1.0
O A:VAL50 4.3 12.7 1.0
CZ A:ARG51 4.3 22.1 1.0
O A:ARG51 4.4 13.6 1.0
NE A:ARG51 4.4 23.1 1.0
CE A:LYS66 4.4 0.0 0.0
N A:GLY54 4.5 10.9 1.0
C A:GLY54 4.5 10.5 1.0
C A:ARG51 4.8 12.0 1.0
O A:HOH2133 4.8 39.4 1.0
C A:VAL50 4.8 12.0 1.0
CD A:LYS66 4.9 24.8 1.0
N A:ARG51 4.9 12.6 1.0
CB A:SER64 4.9 15.1 1.0
CG A:ARG51 4.9 17.7 1.0
N A:ASN55 4.9 10.3 1.0
CB A:ARG51 4.9 15.0 1.0
O A:HOH2155 5.0 25.5 1.0

Chlorine binding site 2 out of 5 in 4b4u

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Chlorine binding site 2 out of 5 in the Crystal Structure of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1284

b:15.4
occ:1.00
 O A:HOH2142 3.1 20.3 1.0
NH1 A:ARG59 3.2 13.9 1.0
CG A:ARG59 3.4 16.0 1.0
O A:HOH2015 3.4 34.9 1.0
CD A:ARG59 3.5 15.5 1.0
CB A:ASN55 4.1 11.8 1.0
CZ A:ARG59 4.2 14.0 1.0
NE A:ARG59 4.3 14.0 1.0
O A:ASN55 4.3 11.1 1.0
C A:ASN55 4.7 10.2 1.0
CG A:ASN55 4.7 10.7 1.0
O A:HOH2144 4.9 21.3 1.0
CB A:ARG59 4.9 13.5 1.0
CA A:ASN55 4.9 10.9 1.0
ND2 A:ASN55 5.0 13.1 1.0

Chlorine binding site 3 out of 5 in 4b4u

Go back to Chlorine Binding Sites List in 4b4u
Chlorine binding site 3 out of 5 in the Crystal Structure of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1285

b:23.2
occ:1.00
 NZ B:LYS172 3.0 19.1 1.0
O A:HOH2250 3.2 21.7 1.0
CE B:LYS172 3.4 17.3 1.0
NH1 B:ARG166 3.5 14.9 1.0
CD B:ARG166 3.6 12.0 1.0
CA A:GLN180 3.6 14.5 0.5
CA A:GLN180 3.6 14.2 0.5
CG A:GLN180 3.7 23.0 0.5
N A:GLN180 3.7 12.1 1.0
O A:LEU179 3.8 13.3 1.0
C A:LEU179 3.8 12.2 1.0
CG A:LEU179 3.9 12.5 1.0
O A:HOH2253 4.1 47.1 1.0
CZ B:ARG166 4.1 13.9 1.0
NE B:ARG166 4.1 11.9 1.0
NE2 A:GLN180 4.2 22.9 0.5
CD2 A:LEU179 4.2 14.4 1.0
CD A:GLN180 4.2 21.4 0.5
CB A:GLN180 4.2 17.3 0.5
CB A:GLN180 4.3 14.9 0.5
CB A:LEU179 4.4 11.1 1.0
O A:HOH2298 4.5 30.0 1.0
CG B:ARG166 4.7 11.7 1.0
CA A:LEU179 4.7 11.4 1.0
C A:GLN180 4.8 13.3 1.0
CD B:LYS172 4.9 15.2 1.0
O B:HOH2256 4.9 43.6 1.0

Chlorine binding site 4 out of 5 in 4b4u

Go back to Chlorine Binding Sites List in 4b4u
Chlorine binding site 4 out of 5 in the Crystal Structure of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1283

b:24.3
occ:1.00
 NZ A:LYS172 3.1 20.1 1.0
O A:HOH2295 3.3 22.1 1.0
CE A:LYS172 3.4 18.0 1.0
NH1 A:ARG166 3.5 13.3 1.0
CA B:GLN180 3.6 14.2 1.0
O B:LEU179 3.6 13.6 1.0
CD A:ARG166 3.6 11.5 1.0
N B:GLN180 3.7 12.5 1.0
C B:LEU179 3.7 11.6 1.0
CD B:GLN180 3.7 26.4 1.0
OE1 B:GLN180 3.8 39.2 1.0
CG B:LEU179 3.8 12.6 1.0
CG B:GLN180 3.9 23.4 1.0
CZ A:ARG166 4.1 13.2 1.0
O A:HOH2288 4.1 27.5 1.0
NE A:ARG166 4.2 12.1 1.0
CD2 B:LEU179 4.2 14.3 1.0
NE2 B:GLN180 4.2 33.4 1.0
CB B:LEU179 4.3 11.5 1.0
CB B:GLN180 4.3 16.7 1.0
CA B:LEU179 4.7 11.0 1.0
O B:HOH2220 4.7 48.9 1.0
CG A:ARG166 4.7 10.8 1.0
C B:GLN180 4.8 13.3 1.0
O B:ALA131 4.8 16.1 1.0
CD A:LYS172 4.9 15.4 1.0
CD1 B:LEU179 5.0 13.8 1.0

Chlorine binding site 5 out of 5 in 4b4u

Go back to Chlorine Binding Sites List in 4b4u
Chlorine binding site 5 out of 5 in the Crystal Structure of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Acinetobacter Baumannii N5, N10-Methylenetetrahydrofolate Dehydrogenase-Cyclohydrolase (Fold) Complexed with Nadp Cofactor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1284

b:17.4
occ:1.00
 OE1 B:GLN71 2.4 26.6 0.5
O B:HOH2197 3.1 15.4 1.0
CD B:GLN71 3.2 22.1 0.5
O B:HOH2142 3.2 27.5 1.0
NE2 B:GLN71 3.2 18.2 0.5
CB B:PRO101 3.7 12.2 1.0
CG B:PRO101 3.9 13.1 1.0
CA B:PRO101 4.0 11.9 1.0
O B:HOH2093 4.2 54.2 1.0
CB B:GLN71 4.6 13.5 0.5
CG B:GLN71 4.6 22.2 0.5
NE2 B:GLN71 4.8 13.5 0.5
N B:PRO101 4.9 10.9 1.0
N B:ALA102 4.9 10.9 1.0
O B:HOH2194 5.0 30.2 1.0
O B:HOH2196 5.0 31.5 1.0

Reference:

T.C.Eadsforth, F.V.Maluf, W.N.Hunter. Acinetobacter Baumannii Fold Ligand Complexes; Potent Inhibitors of Folate Metabolism and A Re-Evaluation of the LY374571 Structure. Febs J. V. 279 4350 2012.
ISSN: ISSN 1742-464X
PubMed: 23050773
DOI: 10.1111/FEBS.12025
Page generated: Sat Dec 12 10:25:30 2020

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