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Bromine 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:

Chlorine (Cl) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total 2 binding sites of Bromine 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 Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 5cr5

Go back to Bromine Binding Sites List in 5cr5
Bromine 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 Bromine with other atoms in the Br 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:Br402

b:20.3
occ:0.75
 BR A:EL1402 0.0 20.3 0.8
C38 A:EL1402 1.9 18.7 0.8
C36 A:EL1402 2.9 18.9 0.8
S40 A:EL1402 3.1 18.7 0.8
CG2 A:VAL182 3.6 17.0 1.0
CG2 A:VAL320 3.7 15.5 1.0
CG2 A:VAL238 3.7 20.5 1.0
CG1 A:VAL238 3.8 17.9 1.0
N A:GLY310 3.9 13.3 1.0
O A:CYS318 3.9 15.2 1.0
CA A:GLY310 4.1 12.7 1.0
C34 A:EL1402 4.1 19.7 0.8
CB A:CYS318 4.2 19.0 1.0
C33 A:EL1402 4.3 19.2 0.8
CB A:VAL238 4.4 17.5 1.0
CD2 A:LEU184 4.5 17.5 1.0
SG A:CYS318 4.5 22.0 1.0
SD A:MET241 4.7 26.0 1.0
C A:CYS318 4.7 15.9 1.0
O A:PRO319 4.8 16.9 1.0
C A:PHE309 4.9 13.4 1.0
CB A:VAL182 5.0 17.3 1.0

Bromine binding site 2 out of 2 in 5cr5

Go back to Bromine Binding Sites List in 5cr5
Bromine 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 Bromine with other atoms in the Br 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:Br402

b:22.4
occ:0.75
 BR B:EL1402 0.0 22.4 0.8
C38 B:EL1402 1.9 19.6 0.8
C36 B:EL1402 2.9 19.2 0.8
S40 B:EL1402 3.1 19.2 0.8
CG2 B:VAL182 3.6 18.9 1.0
CG2 B:VAL238 3.6 23.3 1.0
CG2 B:VAL320 3.8 19.4 1.0
CG1 B:VAL238 3.8 20.6 1.0
N B:GLY310 3.8 15.7 1.0
O B:CYS318 3.9 18.2 1.0
CA B:GLY310 4.0 15.5 1.0
C34 B:EL1402 4.1 19.1 0.8
CB B:CYS318 4.2 19.3 1.0
C33 B:EL1402 4.3 20.4 0.8
CB B:VAL238 4.4 20.2 1.0
CD2 B:LEU184 4.5 20.5 1.0
SG B:CYS318 4.6 22.5 1.0
C B:CYS318 4.6 17.7 1.0
O B:PRO319 4.7 19.2 1.0
SD B:MET241 4.8 27.9 1.0
C B:PHE309 4.8 16.1 1.0
CB B:VAL182 5.0 20.6 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: Wed Jul 10 23:22:43 2024

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