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Chlorine in PDB 5cr5: X-Ray Crystal Structure at 1.61A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biphenyl Pyrrolidine Ether Compound and An Internal Aldimine Linked Plp Cofactor.

Enzymatic activity of X-Ray Crystal Structure at 1.61A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biphenyl Pyrrolidine Ether Compound and An Internal Aldimine Linked Plp Cofactor.

All present enzymatic activity of X-Ray Crystal Structure at 1.61A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biphenyl Pyrrolidine Ether Compound and An Internal Aldimine Linked Plp Cofactor.:
2.6.1.42;

Protein crystallography data

The structure of X-Ray Crystal Structure at 1.61A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biphenyl Pyrrolidine Ether Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5cr5 was solved by D.O.Somers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.61
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.550, 105.590, 107.050, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 19.9

Other elements in 5cr5:

The structure of X-Ray Crystal Structure at 1.61A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biphenyl Pyrrolidine Ether Compound and An Internal Aldimine Linked Plp Cofactor. also contains other interesting chemical elements:

Bromine (Br) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Crystal Structure at 1.61A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biphenyl Pyrrolidine Ether Compound and An Internal Aldimine Linked Plp Cofactor. (pdb code 5cr5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Crystal Structure at 1.61A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biphenyl Pyrrolidine Ether Compound and An Internal Aldimine Linked Plp Cofactor., PDB code: 5cr5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5cr5

Go back to Chlorine Binding Sites List in 5cr5
Chlorine binding site 1 out of 2 in the X-Ray Crystal Structure at 1.61A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biphenyl Pyrrolidine Ether Compound and An Internal Aldimine Linked Plp Cofactor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure at 1.61A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biphenyl Pyrrolidine Ether Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:29.7
occ:1.00
 O A:HOH654 2.8 54.0 1.0
NZ A:LYS79 3.1 23.0 1.0
O A:HOH599 3.1 37.0 1.0
O A:HOH600 3.4 26.3 1.0
O A:HOH641 3.6 26.5 1.0
NE2 A:GLN316 3.6 28.8 1.0
O A:ALA314 3.9 23.3 1.0
CG A:GLN316 3.9 26.0 1.0
O A:THR313 4.1 18.7 1.0
CE A:LYS79 4.2 20.9 1.0
CD A:LYS79 4.2 19.7 1.0
CD A:GLN316 4.3 26.8 1.0
O A:GLY137 4.4 27.2 1.0
C A:CYS315 4.4 25.1 1.0
C A:ALA314 4.5 23.9 1.0
CA A:CYS315 4.5 25.8 1.0
CE2 A:PHE81 4.6 19.1 1.0
O A:CYS315 4.6 22.5 1.0
N A:GLN316 4.7 21.1 1.0
N A:CYS315 4.8 22.9 1.0
O A:HOH619 4.9 30.1 1.0
CZ A:PHE81 5.0 17.6 1.0
OG A:SER139 5.0 20.8 1.0

Chlorine binding site 2 out of 2 in 5cr5

Go back to Chlorine Binding Sites List in 5cr5
Chlorine binding site 2 out of 2 in the X-Ray Crystal Structure at 1.61A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biphenyl Pyrrolidine Ether Compound and An Internal Aldimine Linked Plp Cofactor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Crystal Structure at 1.61A Resolution of Human Mitochondrial Branched Chain Aminotransferase (Bcatm) Complexed with A Biphenyl Pyrrolidine Ether Compound and An Internal Aldimine Linked Plp Cofactor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:21.3
occ:1.00
 NZ B:LYS79 3.2 22.5 1.0
O B:HOH619 3.2 33.2 1.0
O B:HOH610 3.3 25.6 1.0
NE2 B:GLN316 3.5 24.8 1.0
O B:HOH580 3.7 28.3 1.0
O B:HOH828 4.0 42.9 1.0
O B:ALA314 4.0 22.1 1.0
CG B:GLN316 4.0 23.3 1.0
CA B:CYS315 4.2 24.8 1.0
O B:THR313 4.2 19.3 1.0
CD B:LYS79 4.2 19.8 1.0
CE B:LYS79 4.2 21.9 1.0
CD B:GLN316 4.3 22.8 1.0
O B:GLY137 4.3 23.6 1.0
C B:CYS315 4.4 24.7 1.0
CE2 B:PHE81 4.5 18.1 1.0
C B:ALA314 4.6 21.9 1.0
N B:GLN316 4.7 21.2 1.0
N B:CYS315 4.7 23.2 1.0
O B:CYS315 4.7 23.7 1.0
O B:HOH527 4.8 23.5 1.0
CZ B:PHE81 5.0 16.6 1.0

Reference:

H.Deng, J.Zhou, F.S.Sundersingh, J.Summerfield, D.Somers, J.A.Messer, A.L.Satz, N.Ancellin, C.C.Arico-Muendel, K.L.Sargent Bedard, A.Beljean, S.L.Belyanskaya, R.Bingham, S.E.Smith, E.Boursier, P.Carter, P.A.Centrella, M.A.Clark, C.W.Chung, C.P.Davie, J.L.Delorey, Y.Ding, G.J.Franklin, L.C.Grady, K.Herry, C.Hobbs, C.S.Kollmann, B.A.Morgan, L.J.Pothier Kaushansky, Q.Zhou. Discovery, Sar, and X-Ray Binding Mode Study of Bcatm Inhibitors From A Novel Dna-Encoded Library. Acs Med.Chem.Lett. V. 6 919 2015.
ISSN: ISSN 1948-5875
PubMed: 26288694
DOI: 10.1021/ACSMEDCHEMLETT.5B00179
Page generated: Sat Dec 12 11:35:44 2020

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