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)

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

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 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 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 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 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

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