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Chlorine in PDB 3rlq: Co-Crystal Structure of the HSP90 Atp Binding Domain in Complex with 4-(2,4-Dichloro-5-Methoxyphenyl)-2-Methyl-7H-Pyrrolo[2,3- D]Pyrimidine-5- Carbonitrile

Protein crystallography data

The structure of Co-Crystal Structure of the HSP90 Atp Binding Domain in Complex with 4-(2,4-Dichloro-5-Methoxyphenyl)-2-Methyl-7H-Pyrrolo[2,3- D]Pyrimidine-5- Carbonitrile, PDB code: 3rlq was solved by P.-P.Kung, P.-J.Sinnema, P.Richardson, M.J.Hickey, K.S.Gajiwala, F.Wang, B.Huang, G.Mcclellan, J.Wang, K.Maegley, S.Bergqvist, P.P.Mehta, R.Kania, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.77 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.480, 79.259, 118.285, 90.00, 90.00, 90.00
R / Rfree (%) 24.3 / 22.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Co-Crystal Structure of the HSP90 Atp Binding Domain in Complex with 4-(2,4-Dichloro-5-Methoxyphenyl)-2-Methyl-7H-Pyrrolo[2,3- D]Pyrimidine-5- Carbonitrile (pdb code 3rlq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Co-Crystal Structure of the HSP90 Atp Binding Domain in Complex with 4-(2,4-Dichloro-5-Methoxyphenyl)-2-Methyl-7H-Pyrrolo[2,3- D]Pyrimidine-5- Carbonitrile, PDB code: 3rlq:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3rlq

Go back to Chlorine Binding Sites List in 3rlq
Chlorine binding site 1 out of 4 in the Co-Crystal Structure of the HSP90 Atp Binding Domain in Complex with 4-(2,4-Dichloro-5-Methoxyphenyl)-2-Methyl-7H-Pyrrolo[2,3- D]Pyrimidine-5- Carbonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Crystal Structure of the HSP90 Atp Binding Domain in Complex with 4-(2,4-Dichloro-5-Methoxyphenyl)-2-Methyl-7H-Pyrrolo[2,3- D]Pyrimidine-5- Carbonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:21.3
occ:1.00
CL2 A:3RQ901 0.0 21.3 1.0
C4 A:3RQ901 1.7 22.4 1.0
C5 A:3RQ901 2.7 23.6 1.0
C3 A:3RQ901 2.8 21.9 1.0
C8 A:3RQ901 3.2 20.6 1.0
C12 A:3RQ901 3.4 21.2 1.0
C15 A:3RQ901 3.5 22.5 1.0
C13 A:3RQ901 3.6 22.5 1.0
N4 A:3RQ901 3.8 23.1 1.0
CD2 A:LEU107 3.8 20.0 1.0
CE A:MET98 3.8 17.9 1.0
CD1 A:PHE138 3.9 17.8 1.0
CE1 A:PHE138 4.0 17.9 1.0
C6 A:3RQ901 4.0 24.6 1.0
C2 A:3RQ901 4.1 23.6 1.0
CG1 A:VAL150 4.1 17.0 1.0
N2 A:3RQ901 4.1 19.5 1.0
CD1 A:LEU107 4.1 20.5 1.0
CG A:LEU107 4.2 20.7 1.0
CG2 A:VAL150 4.3 17.9 1.0
C11 A:3RQ901 4.5 20.7 1.0
CG A:PHE138 4.5 16.8 1.0
CG2 A:VAL186 4.5 17.9 1.0
C1 A:3RQ901 4.6 25.2 1.0
CZ A:PHE138 4.6 19.1 1.0
C14 A:3RQ901 4.7 22.6 1.0
CG2 A:THR184 4.7 17.2 1.0
SD A:MET98 4.7 21.0 1.0
CB A:VAL150 4.8 16.0 1.0

Chlorine binding site 2 out of 4 in 3rlq

Go back to Chlorine Binding Sites List in 3rlq
Chlorine binding site 2 out of 4 in the Co-Crystal Structure of the HSP90 Atp Binding Domain in Complex with 4-(2,4-Dichloro-5-Methoxyphenyl)-2-Methyl-7H-Pyrrolo[2,3- D]Pyrimidine-5- Carbonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Crystal Structure of the HSP90 Atp Binding Domain in Complex with 4-(2,4-Dichloro-5-Methoxyphenyl)-2-Methyl-7H-Pyrrolo[2,3- D]Pyrimidine-5- Carbonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:25.4
occ:1.00
CL1 A:3RQ901 0.0 25.4 1.0
C6 A:3RQ901 1.7 24.6 1.0
C5 A:3RQ901 2.7 23.6 1.0
C1 A:3RQ901 2.8 25.2 1.0
O1 A:3RQ901 3.0 26.0 1.0
CB A:PHE138 3.5 16.8 1.0
O A:HOH237 3.6 18.2 1.0
O A:ASN106 3.6 23.9 1.0
O A:HOH313 3.8 28.5 1.0
O A:HOH258 3.8 33.3 1.0
CD2 A:PHE138 3.9 19.5 1.0
CG A:PHE138 3.9 16.8 1.0
C4 A:3RQ901 4.0 22.4 1.0
CE2 A:TYR139 4.0 20.3 1.0
C2 A:3RQ901 4.1 23.6 1.0
C7 A:3RQ901 4.4 28.8 1.0
OH A:TYR139 4.4 23.8 1.0
CZ A:TYR139 4.4 20.0 1.0
C3 A:3RQ901 4.6 21.9 1.0
CG A:LEU107 4.6 20.7 1.0
CD1 A:LEU107 4.6 20.5 1.0
CD2 A:TYR139 4.7 18.5 1.0
O A:GLY135 4.7 22.7 1.0
C A:ASN106 4.8 25.2 1.0
CA A:PHE138 4.8 18.2 1.0
CE2 A:PHE138 4.9 17.9 1.0
CD1 A:PHE138 5.0 17.8 1.0
N A:PHE138 5.0 15.7 1.0

Chlorine binding site 3 out of 4 in 3rlq

Go back to Chlorine Binding Sites List in 3rlq
Chlorine binding site 3 out of 4 in the Co-Crystal Structure of the HSP90 Atp Binding Domain in Complex with 4-(2,4-Dichloro-5-Methoxyphenyl)-2-Methyl-7H-Pyrrolo[2,3- D]Pyrimidine-5- Carbonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Co-Crystal Structure of the HSP90 Atp Binding Domain in Complex with 4-(2,4-Dichloro-5-Methoxyphenyl)-2-Methyl-7H-Pyrrolo[2,3- D]Pyrimidine-5- Carbonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl901

b:22.1
occ:1.00
CL2 B:3RQ901 0.0 22.1 1.0
C4 B:3RQ901 1.7 23.0 1.0
C5 B:3RQ901 2.7 20.8 1.0
C3 B:3RQ901 2.8 21.3 1.0
C8 B:3RQ901 3.2 22.4 1.0
C12 B:3RQ901 3.5 20.9 1.0
C15 B:3RQ901 3.5 23.2 1.0
C13 B:3RQ901 3.6 21.9 1.0
N4 B:3RQ901 3.7 23.2 1.0
CE B:MET98 3.8 20.1 1.0
CD2 B:LEU107 3.8 20.0 1.0
CD1 B:PHE138 4.0 22.0 1.0
C6 B:3RQ901 4.0 21.7 1.0
CG1 B:VAL150 4.0 17.5 1.0
CE1 B:PHE138 4.0 22.8 1.0
CD1 B:LEU107 4.1 21.7 1.0
C2 B:3RQ901 4.1 21.4 1.0
N2 B:3RQ901 4.1 20.8 1.0
CG B:LEU107 4.2 20.7 1.0
CG2 B:VAL150 4.2 18.5 1.0
C11 B:3RQ901 4.5 20.2 1.0
CG B:PHE138 4.6 21.3 1.0
C1 B:3RQ901 4.6 23.1 1.0
CG2 B:VAL186 4.6 18.8 1.0
SD B:MET98 4.6 20.9 1.0
CZ B:PHE138 4.7 22.9 1.0
C14 B:3RQ901 4.7 21.4 1.0
CG2 B:THR184 4.7 19.0 1.0
CB B:VAL150 4.8 17.0 1.0

Chlorine binding site 4 out of 4 in 3rlq

Go back to Chlorine Binding Sites List in 3rlq
Chlorine binding site 4 out of 4 in the Co-Crystal Structure of the HSP90 Atp Binding Domain in Complex with 4-(2,4-Dichloro-5-Methoxyphenyl)-2-Methyl-7H-Pyrrolo[2,3- D]Pyrimidine-5- Carbonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Co-Crystal Structure of the HSP90 Atp Binding Domain in Complex with 4-(2,4-Dichloro-5-Methoxyphenyl)-2-Methyl-7H-Pyrrolo[2,3- D]Pyrimidine-5- Carbonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl901

b:24.6
occ:1.00
CL1 B:3RQ901 0.0 24.6 1.0
C6 B:3RQ901 1.7 21.7 1.0
C5 B:3RQ901 2.7 20.8 1.0
C1 B:3RQ901 2.8 23.1 1.0
O1 B:3RQ901 3.0 23.6 1.0
O B:ASN106 3.5 22.1 1.0
CB B:PHE138 3.6 19.2 1.0
O B:HOH238 3.6 20.9 1.0
O B:HOH272 3.8 29.4 1.0
CD2 B:PHE138 3.9 20.5 1.0
CG B:PHE138 4.0 21.3 1.0
C4 B:3RQ901 4.0 23.0 1.0
CE2 B:TYR139 4.0 21.6 1.0
O B:HOH284 4.1 29.6 1.0
C2 B:3RQ901 4.1 21.4 1.0
C7 B:3RQ901 4.4 27.3 1.0
O B:GLY135 4.4 28.6 1.0
CG B:LEU107 4.5 20.7 1.0
CZ B:TYR139 4.5 22.9 1.0
OH B:TYR139 4.5 22.9 1.0
CD1 B:LEU107 4.6 21.7 1.0
C B:ASN106 4.6 23.5 1.0
C3 B:3RQ901 4.6 21.3 1.0
CD2 B:TYR139 4.7 22.6 1.0
CA B:LEU107 4.8 22.0 1.0
CE2 B:PHE138 4.8 21.9 1.0
CA B:PHE138 4.9 19.2 1.0
N B:PHE138 5.0 18.9 1.0

Reference:

P.P.Kung, P.J.Sinnema, P.Richardson, M.J.Hickey, K.S.Gajiwala, F.Wang, B.Huang, G.Mcclellan, J.Wang, K.Maegley, S.Bergqvist, P.P.Mehta, R.Kania. Design Strategies to Target Crystallographic Waters Applied to the HSP90 Molecular Chaperone. Bioorg.Med.Chem.Lett. V. 21 3557 2011.
ISSN: ISSN 0960-894X
PubMed: 21612924
DOI: 10.1016/J.BMCL.2011.04.130
Page generated: Sat Dec 12 10:07:26 2020

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