Atomistry » Chlorine » PDB 6o93-6oik » 6oi9
Atomistry »
  Chlorine »
    PDB 6o93-6oik »
      6oi9 »

Chlorine in PDB 6oi9: Crystal Structure of E. Coli Biotin Carboxylase Complexed with 7-[3- (Aminomethyl)Pyrrolidin-1-Yl]-6-(2,6-Dichlorophenyl)Pyrido[2,3- D]Pyrimidin-2-Amine

Enzymatic activity of Crystal Structure of E. Coli Biotin Carboxylase Complexed with 7-[3- (Aminomethyl)Pyrrolidin-1-Yl]-6-(2,6-Dichlorophenyl)Pyrido[2,3- D]Pyrimidin-2-Amine

All present enzymatic activity of Crystal Structure of E. Coli Biotin Carboxylase Complexed with 7-[3- (Aminomethyl)Pyrrolidin-1-Yl]-6-(2,6-Dichlorophenyl)Pyrido[2,3- D]Pyrimidin-2-Amine:
6.3.4.14; 6.4.1.2;

Protein crystallography data

The structure of Crystal Structure of E. Coli Biotin Carboxylase Complexed with 7-[3- (Aminomethyl)Pyrrolidin-1-Yl]-6-(2,6-Dichlorophenyl)Pyrido[2,3- D]Pyrimidin-2-Amine, PDB code: 6oi9 was solved by L.D.Andrews, T.R.Kane, P.Dozzo, C.M.Haglund, D.J.Hilderbrandt, M.S.Linsell, T.Machajewski, G.Mcenroe, A.W.Serio, K.B.Wlasichuk, D.B.Neau, S.Pakhomova, G.L.Waldrop, M.Sharp, J.Pogliano, R.Cirz, F.Cohen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 61.25 / 2.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.352, 106.782, 122.345, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 22.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of E. Coli Biotin Carboxylase Complexed with 7-[3- (Aminomethyl)Pyrrolidin-1-Yl]-6-(2,6-Dichlorophenyl)Pyrido[2,3- D]Pyrimidin-2-Amine (pdb code 6oi9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of E. Coli Biotin Carboxylase Complexed with 7-[3- (Aminomethyl)Pyrrolidin-1-Yl]-6-(2,6-Dichlorophenyl)Pyrido[2,3- D]Pyrimidin-2-Amine, PDB code: 6oi9:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6oi9

Go back to Chlorine Binding Sites List in 6oi9
Chlorine binding site 1 out of 4 in the Crystal Structure of E. Coli Biotin Carboxylase Complexed with 7-[3- (Aminomethyl)Pyrrolidin-1-Yl]-6-(2,6-Dichlorophenyl)Pyrido[2,3- D]Pyrimidin-2-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of E. Coli Biotin Carboxylase Complexed with 7-[3- (Aminomethyl)Pyrrolidin-1-Yl]-6-(2,6-Dichlorophenyl)Pyrido[2,3- D]Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:27.1
occ:1.00
 CLY A:MQM501 0.0 27.1 1.0
CAT A:MQM501 1.8 25.0 1.0
CAU A:MQM501 2.7 25.9 1.0
CAS A:MQM501 2.8 24.3 1.0
CAH A:MQM501 3.1 22.8 1.0
CAI A:MQM501 3.4 23.8 1.0
CD2 A:LEU278 3.5 22.1 1.0
NAL A:MQM501 3.5 24.2 1.0
CG A:HIS209 3.6 22.2 1.0
CAP A:MQM501 3.7 26.5 1.0
CD2 A:HIS209 3.8 22.3 1.0
ND1 A:HIS209 3.8 22.6 1.0
CAG A:MQM501 3.8 21.6 1.0
CAV A:MQM501 4.0 25.7 1.0
NE2 A:HIS209 4.0 22.3 1.0
CB A:HIS209 4.0 22.6 1.0
CE1 A:HIS209 4.0 22.5 1.0
CAX A:MQM501 4.1 26.9 1.0
CD1 A:ILE287 4.2 22.3 1.0
CAQ A:MQM501 4.2 26.4 1.0
NAJ A:MQM501 4.3 22.6 1.0
CG2 A:ILE437 4.5 25.8 1.0
CAW A:MQM501 4.5 26.6 1.0
CAM A:MQM501 4.6 25.6 1.0
CD1 A:ILE437 4.7 29.1 1.0
C5 A:MQM501 4.7 21.3 1.0
CA A:HIS209 4.8 22.9 1.0
C4 A:MQM501 4.9 21.9 1.0
CAN A:MQM501 4.9 26.4 1.0
CG A:LEU278 4.9 22.3 1.0
CAO A:MQM501 5.0 26.1 1.0

Chlorine binding site 2 out of 4 in 6oi9

Go back to Chlorine Binding Sites List in 6oi9
Chlorine binding site 2 out of 4 in the Crystal Structure of E. Coli Biotin Carboxylase Complexed with 7-[3- (Aminomethyl)Pyrrolidin-1-Yl]-6-(2,6-Dichlorophenyl)Pyrido[2,3- D]Pyrimidin-2-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of E. Coli Biotin Carboxylase Complexed with 7-[3- (Aminomethyl)Pyrrolidin-1-Yl]-6-(2,6-Dichlorophenyl)Pyrido[2,3- D]Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:30.6
occ:1.00
 CLZ A:MQM501 0.0 30.6 1.0
CAX A:MQM501 1.7 26.9 1.0
CAW A:MQM501 2.7 26.6 1.0
CAS A:MQM501 2.8 24.3 1.0
CAH A:MQM501 3.2 22.8 1.0
O A:HOH820 3.4 45.9 1.0
CAG A:MQM501 3.5 21.6 1.0
CE1 A:HIS236 3.7 34.0 1.0
CE A:MET169 3.8 41.1 1.0
CAV A:MQM501 4.0 25.7 1.0
CAT A:MQM501 4.0 25.0 1.0
CAI A:MQM501 4.0 23.8 1.0
CD1 A:ILE437 4.3 29.1 1.0
CAP A:MQM501 4.3 26.5 1.0
NE2 A:HIS236 4.4 35.3 1.0
CAU A:MQM501 4.5 25.9 1.0
NAL A:MQM501 4.5 24.2 1.0
C5 A:MQM501 4.6 21.3 1.0
ND1 A:HIS236 4.6 32.7 1.0
OH A:TYR203 4.7 30.0 1.0
O A:HOH707 4.8 24.4 1.0
CE1 A:HIS438 4.8 33.0 1.0
O A:HOH795 4.8 41.4 1.0
NAJ A:MQM501 4.9 22.6 1.0

Chlorine binding site 3 out of 4 in 6oi9

Go back to Chlorine Binding Sites List in 6oi9
Chlorine binding site 3 out of 4 in the Crystal Structure of E. Coli Biotin Carboxylase Complexed with 7-[3- (Aminomethyl)Pyrrolidin-1-Yl]-6-(2,6-Dichlorophenyl)Pyrido[2,3- D]Pyrimidin-2-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of E. Coli Biotin Carboxylase Complexed with 7-[3- (Aminomethyl)Pyrrolidin-1-Yl]-6-(2,6-Dichlorophenyl)Pyrido[2,3- D]Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:38.2
occ:1.00
 CLY B:MQM501 0.0 38.2 1.0
CAT B:MQM501 1.7 41.4 1.0
CAU B:MQM501 2.6 42.2 1.0
CAS B:MQM501 2.7 44.0 1.0
CAH B:MQM501 3.0 45.3 1.0
CAI B:MQM501 3.5 47.9 1.0
CD2 B:LEU278 3.5 34.9 1.0
CG B:HIS209 3.7 31.5 1.0
NAL B:MQM501 3.7 48.1 1.0
CD2 B:HIS209 3.8 32.6 1.0
CAG B:MQM501 3.8 46.6 1.0
ND1 B:HIS209 3.8 32.4 1.0
CAV B:MQM501 3.9 43.9 1.0
CAX B:MQM501 4.0 45.7 1.0
NE2 B:HIS209 4.0 33.0 1.0
CE1 B:HIS209 4.0 33.2 1.0
CAP B:MQM501 4.0 48.3 1.0
CB B:HIS209 4.1 30.6 1.0
CAQ B:MQM501 4.1 50.0 1.0
CD1 B:ILE287 4.1 33.3 1.0
NAJ B:MQM501 4.4 46.6 1.0
CAW B:MQM501 4.5 44.1 1.0
CG2 B:ILE437 4.5 32.8 1.0
CAM B:MQM501 4.6 47.8 1.0
CD1 B:ILE437 4.6 37.4 1.0
C5 B:MQM501 4.7 48.1 1.0
O B:HOH643 4.9 24.9 1.0
CAN B:MQM501 4.9 49.3 1.0
CA B:HIS209 4.9 29.1 1.0
CG B:LEU278 4.9 35.9 1.0
C4 B:MQM501 4.9 46.6 1.0

Chlorine binding site 4 out of 4 in 6oi9

Go back to Chlorine Binding Sites List in 6oi9
Chlorine binding site 4 out of 4 in the Crystal Structure of E. Coli Biotin Carboxylase Complexed with 7-[3- (Aminomethyl)Pyrrolidin-1-Yl]-6-(2,6-Dichlorophenyl)Pyrido[2,3- D]Pyrimidin-2-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of E. Coli Biotin Carboxylase Complexed with 7-[3- (Aminomethyl)Pyrrolidin-1-Yl]-6-(2,6-Dichlorophenyl)Pyrido[2,3- D]Pyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:44.2
occ:1.00
 CLZ B:MQM501 0.0 44.2 1.0
CAX B:MQM501 1.7 45.7 1.0
CAW B:MQM501 2.7 44.1 1.0
CAS B:MQM501 2.7 44.0 1.0
CAH B:MQM501 3.0 45.3 1.0
CAG B:MQM501 3.4 46.6 1.0
CE1 B:HIS236 3.6 50.7 1.0
CAI B:MQM501 3.9 47.9 1.0
CE B:MET169 3.9 66.5 1.0
CAT B:MQM501 4.0 41.4 1.0
CAV B:MQM501 4.0 43.9 1.0
CAP B:MQM501 4.1 48.3 1.0
CD1 B:ILE437 4.2 37.4 1.0
NAL B:MQM501 4.3 48.1 1.0
C5 B:MQM501 4.4 48.1 1.0
ND1 B:HIS236 4.5 48.1 1.0
CAU B:MQM501 4.5 42.2 1.0
OH B:TYR203 4.5 54.5 1.0
NE2 B:HIS236 4.6 52.5 1.0
NAJ B:MQM501 4.7 46.6 1.0
CE1 B:HIS438 4.8 42.4 1.0
O B:HOH683 4.8 41.5 1.0

Reference:

L.D.Andrews, T.R.Kane, P.Dozzo, C.M.Haglund, D.J.Hilderbrandt, M.S.Linsell, T.Machajewski, G.Mcenroe, A.W.Serio, K.B.Wlasichuk, D.B.Neau, S.Pakhomova, G.L.Waldrop, M.Sharp, J.Pogliano, R.T.Cirz, F.Cohen. Optimization and Mechanistic Characterization of Pyridopyrimidine Inhibitors of Bacterial Biotin Carboxylase. J.Med.Chem. V. 62 7489 2019.
ISSN: ISSN 0022-2623
PubMed: 31306011
DOI: 10.1021/ACS.JMEDCHEM.9B00625
Page generated: Mon Jul 29 12:41:14 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy