Chlorine in PDB 3roa: Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 6- Ethyl-5-[(3R)-3-[3-Methoxy-5-(Morpholin-4-Yl)Phenyl]But-1-Yn-1- Yl]Pyrimidine-2,4-Diamine (UCP1004)

The structure of Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 6- Ethyl-5-[(3R)-3-[3-Methoxy-5-(Morpholin-4-Yl)Phenyl]But-1-Yn-1- Yl]Pyrimidine-2,4-Diamine (UCP1004), PDB code: 3roa 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)	42.72 / 2.30
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	42.710, 42.710, 229.470, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 25.8

The binding sites of Chlorine atom in the Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 6- Ethyl-5-[(3R)-3-[3-Methoxy-5-(Morpholin-4-Yl)Phenyl]But-1-Yn-1- Yl]Pyrimidine-2,4-Diamine (UCP1004) (pdb code 3roa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 6- Ethyl-5-[(3R)-3-[3-Methoxy-5-(Morpholin-4-Yl)Phenyl]But-1-Yn-1- Yl]Pyrimidine-2,4-Diamine (UCP1004), PDB code: 3roa:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 6- Ethyl-5-[(3R)-3-[3-Methoxy-5-(Morpholin-4-Yl)Phenyl]But-1-Yn-1- Yl]Pyrimidine-2,4-Diamine (UCP1004)


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 6- Ethyl-5-[(3R)-3-[3-Methoxy-5-(Morpholin-4-Yl)Phenyl]But-1-Yn-1- Yl]Pyrimidine-2,4-Diamine (UCP1004) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl229 b:37.0 occ:1.00 N6A B:NDP228 3.2 26.5 1.0 NH1 A:ARG79 3.2 38.6 1.0 OG B:SER97 3.3 29.6 1.0 N B:ARG99 3.5 30.7 1.0 NH2 A:ARG79 3.5 38.8 1.0 CG B:ARG99 3.6 33.3 1.0 N B:LEU98 3.7 29.4 1.0 CZ A:ARG79 3.8 39.3 1.0 CB B:ARG99 3.8 31.8 1.0 CD B:ARG99 3.9 33.0 1.0 CA B:SER97 4.1 30.1 1.0 C6A B:NDP228 4.1 27.2 1.0 N1A B:NDP228 4.1 27.5 1.0 CB B:SER97 4.1 29.9 1.0 C B:SER97 4.1 29.8 1.0 CB B:LEU98 4.3 29.1 1.0 CA B:ARG99 4.3 31.9 1.0 CA B:LEU98 4.3 29.5 1.0 C B:LEU98 4.4 30.1 1.0 CL B:CL2 4.5 37.4 1.0 NH1 B:ARG79 4.5 39.2 1.0 OE1 A:GLN129 4.6 31.8 1.0 NE2 B:GLN129 4.7 30.5 1.0 N6A A:NDP228 4.8 26.7 1.0 N B:ASN100 5.0 32.1 1.0

Chlorine binding site 2 out of 2 in the Candida Glabrata Dihydrofolate Reductase Complexed with Nadph and 6- Ethyl-5-[(3R)-3-[3-Methoxy-5-(Morpholin-4-Yl)Phenyl]But-1-Yn-1- Yl]Pyrimidine-2,4-Diamine (UCP1004)


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 6- Ethyl-5-[(3R)-3-[3-Methoxy-5-(Morpholin-4-Yl)Phenyl]But-1-Yn-1- Yl]Pyrimidine-2,4-Diamine (UCP1004) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:37.4 occ:1.00 NH1 B:ARG79 3.1 39.2 1.0 N6A A:NDP228 3.1 26.7 1.0 OG A:SER97 3.3 30.0 1.0 NH2 B:ARG79 3.4 37.2 1.0 N A:ARG99 3.6 30.6 1.0 CZ B:ARG79 3.7 38.6 1.0 N A:LEU98 3.7 29.3 1.0 CG A:ARG99 3.7 33.0 1.0 CD A:ARG99 3.9 33.1 1.0 CB A:ARG99 3.9 31.9 1.0 C6A A:NDP228 4.1 27.7 1.0 CA A:SER97 4.1 30.2 1.0 N1A A:NDP228 4.1 27.9 1.0 CB A:SER97 4.1 29.9 1.0 C A:SER97 4.2 29.8 1.0 CB A:LEU98 4.4 29.1 1.0 CA A:LEU98 4.4 29.5 1.0 CA A:ARG99 4.4 31.9 1.0 NE2 B:GLN129 4.4 30.5 1.0 CL A:CL229 4.5 37.0 1.0 NH1 A:ARG79 4.5 38.6 1.0 C A:LEU98 4.5 30.1 1.0 OE1 A:GLN129 4.7 31.8 1.0 N6A B:NDP228 4.8 26.5 1.0 NE B:ARG79 4.9 38.1 1.0

J.L.Paulsen, K.Viswanathan, D.L.Wright, A.C.Anderson. Structural Analysis of the Active Sites of Dihydrofolate Reductase From Two Species of Candida Uncovers Ligand-Induced Conformational Changes Shared Among Species. Bioorg.Med.Chem.Lett. V. 23 1279 2013.
ISSN: ISSN 0960-894X
PubMed: 23375226
DOI: 10.1016/J.BMCL.2013.01.008