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Chlorine in PDB 4hog: Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 5- [3-(2-Methoxy-4-Phenylphenyl)But-1-Yn-1-Yl]-6-Methylpyrimidine-2,4- Diamine (UCP111H)

Protein crystallography data

The structure of Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 5- [3-(2-Methoxy-4-Phenylphenyl)But-1-Yn-1-Yl]-6-Methylpyrimidine-2,4- Diamine (UCP111H), PDB code: 4hog was solved by J.L.Paulsen, A.C.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.29 / 2.00
Space group P 41
Cell size a, b, c (Å), α, β, γ (°) 42.828, 42.828, 229.948, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 23.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 5- [3-(2-Methoxy-4-Phenylphenyl)But-1-Yn-1-Yl]-6-Methylpyrimidine-2,4- Diamine (UCP111H) (pdb code 4hog). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 5- [3-(2-Methoxy-4-Phenylphenyl)But-1-Yn-1-Yl]-6-Methylpyrimidine-2,4- Diamine (UCP111H), PDB code: 4hog:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4hog

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Chlorine binding site 1 out of 4 in the Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 5- [3-(2-Methoxy-4-Phenylphenyl)But-1-Yn-1-Yl]-6-Methylpyrimidine-2,4- Diamine (UCP111H)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 5- [3-(2-Methoxy-4-Phenylphenyl)But-1-Yn-1-Yl]-6-Methylpyrimidine-2,4- Diamine (UCP111H) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:19.1
occ:1.00
NH1 A:ARG79 3.1 22.6 1.0
N6A B:NDP301 3.1 14.4 1.0
OG B:SER97 3.1 14.9 1.0
NH2 A:ARG79 3.5 21.2 1.0
N B:ARG99 3.5 14.4 1.0
O B:HOH429 3.5 27.3 1.0
N B:LEU98 3.6 14.1 1.0
CZ A:ARG79 3.7 21.4 1.0
CG B:ARG99 3.7 18.4 1.0
CB B:ARG99 3.8 16.7 1.0
CD B:ARG99 4.0 20.0 1.0
CB B:SER97 4.0 15.1 1.0
CA B:SER97 4.0 14.9 1.0
C B:SER97 4.1 14.3 1.0
C6A B:NDP301 4.1 14.5 1.0
N1A B:NDP301 4.1 15.1 1.0
CA B:ARG99 4.3 15.9 1.0
CA B:LEU98 4.3 14.2 1.0
CB B:LEU98 4.3 13.6 1.0
O A:HOH432 4.4 22.6 1.0
C B:LEU98 4.4 14.1 1.0
OE1 A:GLN129 4.4 16.5 1.0
NH1 B:ARG79 4.6 20.5 1.0
N6A A:NDP301 4.7 14.8 1.0
OE1 B:GLN129 4.7 15.5 1.0
CL A:CL304 4.7 18.6 1.0
NE A:ARG79 4.9 21.7 1.0
O B:SER97 4.9 14.2 1.0
N B:ASN100 5.0 16.4 1.0

Chlorine binding site 2 out of 4 in 4hog

Go back to Chlorine Binding Sites List in 4hog
Chlorine binding site 2 out of 4 in the Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 5- [3-(2-Methoxy-4-Phenylphenyl)But-1-Yn-1-Yl]-6-Methylpyrimidine-2,4- Diamine (UCP111H)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 5- [3-(2-Methoxy-4-Phenylphenyl)But-1-Yn-1-Yl]-6-Methylpyrimidine-2,4- Diamine (UCP111H) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:18.6
occ:1.00
OG A:SER97 3.1 15.2 1.0
NH1 B:ARG79 3.1 20.5 1.0
N6A A:NDP301 3.2 14.8 1.0
NH2 B:ARG79 3.3 20.4 1.0
O A:HOH432 3.4 22.6 1.0
N A:ARG99 3.5 14.4 1.0
CZ B:ARG79 3.6 20.4 1.0
N A:LEU98 3.6 14.0 1.0
CG A:ARG99 3.7 17.9 1.0
CB A:ARG99 3.8 16.3 1.0
CD A:ARG99 4.0 19.1 1.0
CB A:SER97 4.0 15.0 1.0
CA A:SER97 4.0 15.0 1.0
C A:SER97 4.1 14.7 1.0
C6A A:NDP301 4.1 14.9 1.0
N1A A:NDP301 4.2 15.4 1.0
CA A:ARG99 4.2 15.7 1.0
CA A:LEU98 4.3 14.3 1.0
CB A:LEU98 4.3 13.7 1.0
C A:LEU98 4.4 14.1 1.0
O B:HOH429 4.4 27.3 1.0
OE1 B:GLN129 4.5 15.5 1.0
NH1 A:ARG79 4.6 22.6 1.0
N6A B:NDP301 4.7 14.4 1.0
OE1 A:GLN129 4.7 16.5 1.0
CL A:CL303 4.7 19.1 1.0
NE B:ARG79 4.8 20.8 1.0
O A:SER97 5.0 14.2 1.0
N A:ASN100 5.0 16.6 1.0

Chlorine binding site 3 out of 4 in 4hog

Go back to Chlorine Binding Sites List in 4hog
Chlorine binding site 3 out of 4 in the Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 5- [3-(2-Methoxy-4-Phenylphenyl)But-1-Yn-1-Yl]-6-Methylpyrimidine-2,4- Diamine (UCP111H)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 5- [3-(2-Methoxy-4-Phenylphenyl)But-1-Yn-1-Yl]-6-Methylpyrimidine-2,4- Diamine (UCP111H) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:47.6
occ:1.00
NH1 A:ARG72 3.0 14.4 1.0
NH2 A:ARG72 3.2 14.3 1.0
O A:HOH444 3.2 28.0 1.0
CZ A:ARG72 3.5 14.6 1.0
CB A:ARG37 3.7 16.7 1.0
CG A:ARG37 3.7 18.8 1.0
CA A:ARG37 3.9 15.3 1.0
CE1 A:PHE36 4.0 13.5 1.0
CD A:ARG37 4.1 20.6 1.0
CD1 A:PHE36 4.1 13.1 1.0
CD2 A:LEU69 4.2 14.9 1.0
CAK A:18H302 4.4 26.2 1.0
O A:HOH417 4.4 20.8 1.0
CAM A:18H302 4.5 20.6 1.0
CD1 A:LEU69 4.5 15.0 1.0
N A:ARG37 4.6 14.0 1.0
CB A:LEU69 4.7 14.2 1.0
CG A:LEU69 4.7 14.8 1.0
NE A:ARG72 4.9 13.7 1.0
CAI A:18H302 4.9 26.6 1.0

Chlorine binding site 4 out of 4 in 4hog

Go back to Chlorine Binding Sites List in 4hog
Chlorine binding site 4 out of 4 in the Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 5- [3-(2-Methoxy-4-Phenylphenyl)But-1-Yn-1-Yl]-6-Methylpyrimidine-2,4- Diamine (UCP111H)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 5- [3-(2-Methoxy-4-Phenylphenyl)But-1-Yn-1-Yl]-6-Methylpyrimidine-2,4- Diamine (UCP111H) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:94.7
occ:1.00
NH1 B:ARG72 3.1 13.8 1.0
NH2 B:ARG72 3.1 14.9 1.0
CZ B:ARG72 3.5 14.6 1.0
CB B:ARG37 3.7 19.1 1.0
O B:HOH473 3.7 26.1 1.0
CG B:ARG37 3.8 20.1 1.0
CAA B:18H302 3.8 21.8 1.0
CA B:ARG37 3.9 16.4 1.0
CE1 B:PHE36 4.1 14.0 1.0
CD B:ARG37 4.1 22.1 1.0
CD1 B:PHE36 4.3 13.7 1.0
CD2 B:LEU69 4.4 14.5 1.0
O B:HOH433 4.4 23.5 1.0
N B:ARG37 4.7 14.4 1.0
CB B:LEU69 4.7 14.2 1.0
CD1 B:LEU69 4.7 14.3 1.0
CG B:LEU69 4.8 14.7 1.0
NE B:ARG72 4.8 14.1 1.0
OAR B:18H302 4.9 21.4 1.0

Reference:

N.G-Dayanandan, J.L.Paulsen, K.Viswanathan, S.Keshipeddy, M.N.Lombardo, W.Zhou, K.M.Lamb, A.E.Sochia, J.B.Alverson, N.D.Priestley, D.L.Wright, A.C.Anderson. Propargyl-Linked Antifolates Are Dual Inhibitors of Candida Albicans and Candida Glabrata. J.Med.Chem. V. 57 2643 2014.
ISSN: ISSN 0022-2623
PubMed: 24568657
DOI: 10.1021/JM401916J
Page generated: Sat Dec 12 10:43:17 2020

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