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Chlorine in PDB 5g2t: BT1596 in Complex with Its Substrate 4,5 Unsaturated Uronic Acid Alpha 1,4 D-Glucosamine-2-N, 6-O-Disulfate

Enzymatic activity of BT1596 in Complex with Its Substrate 4,5 Unsaturated Uronic Acid Alpha 1,4 D-Glucosamine-2-N, 6-O-Disulfate

All present enzymatic activity of BT1596 in Complex with Its Substrate 4,5 Unsaturated Uronic Acid Alpha 1,4 D-Glucosamine-2-N, 6-O-Disulfate:
3.1.6.18;

Protein crystallography data

The structure of BT1596 in Complex with Its Substrate 4,5 Unsaturated Uronic Acid Alpha 1,4 D-Glucosamine-2-N, 6-O-Disulfate, PDB code: 5g2t was solved by A.Cartmell, E.C.Lowe, A.Basle, L.I.Crouch, M.Czjzek, J.Turnbull, B.Henrissat, N.Terrapon, S.Thomas, H.Murray, S.J.Firbank, D.N.Bolam, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 125.34 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 69.207, 114.526, 127.293, 90.00, 100.04, 90.00
R / Rfree (%) 16 / 19.8

Other elements in 5g2t:

The structure of BT1596 in Complex with Its Substrate 4,5 Unsaturated Uronic Acid Alpha 1,4 D-Glucosamine-2-N, 6-O-Disulfate also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the BT1596 in Complex with Its Substrate 4,5 Unsaturated Uronic Acid Alpha 1,4 D-Glucosamine-2-N, 6-O-Disulfate (pdb code 5g2t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the BT1596 in Complex with Its Substrate 4,5 Unsaturated Uronic Acid Alpha 1,4 D-Glucosamine-2-N, 6-O-Disulfate, PDB code: 5g2t:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5g2t

Go back to Chlorine Binding Sites List in 5g2t
Chlorine binding site 1 out of 4 in the BT1596 in Complex with Its Substrate 4,5 Unsaturated Uronic Acid Alpha 1,4 D-Glucosamine-2-N, 6-O-Disulfate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of BT1596 in Complex with Its Substrate 4,5 Unsaturated Uronic Acid Alpha 1,4 D-Glucosamine-2-N, 6-O-Disulfate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl511

b:19.1
occ:1.00
 N A:TYR387 3.1 17.1 1.0
O A:HOH2185 3.2 33.2 1.0
N A:TYR389 3.3 22.4 1.0
OG A:SER385 3.4 15.7 1.0
N A:VAL390 3.5 20.5 1.0
N A:GLU386 3.5 16.0 1.0
N A:GLU388 3.6 20.3 1.0
O A:VAL390 3.6 16.6 1.0
CB A:TYR389 3.8 24.8 1.0
CB A:GLU386 3.8 17.5 1.0
C A:TYR387 3.9 18.0 1.0
CA A:TYR387 3.9 18.4 1.0
CA A:GLU386 4.0 17.1 1.0
CA A:TYR389 4.0 23.9 1.0
C A:GLU386 4.0 16.8 1.0
CD2 A:TYR389 4.1 28.2 1.0
C A:GLU388 4.2 23.2 1.0
C A:TYR389 4.3 22.9 1.0
CA A:GLU388 4.3 22.9 1.0
O A:HOH2233 4.3 19.8 1.0
CB A:TYR387 4.4 18.3 1.0
C A:VAL390 4.4 18.4 1.0
CG A:TYR389 4.4 27.4 1.0
CA A:VAL390 4.4 19.1 1.0
CE1 A:HIS305 4.5 14.7 1.0
C A:SER385 4.7 15.2 1.0
CB A:SER385 4.7 15.8 1.0
O A:TYR387 4.7 18.4 1.0
O A:SER235 4.7 19.9 1.0
CB A:VAL390 4.7 20.3 1.0
CG A:GLU386 4.9 19.9 1.0
CA A:SER385 4.9 15.0 1.0

Chlorine binding site 2 out of 4 in 5g2t

Go back to Chlorine Binding Sites List in 5g2t
Chlorine binding site 2 out of 4 in the BT1596 in Complex with Its Substrate 4,5 Unsaturated Uronic Acid Alpha 1,4 D-Glucosamine-2-N, 6-O-Disulfate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of BT1596 in Complex with Its Substrate 4,5 Unsaturated Uronic Acid Alpha 1,4 D-Glucosamine-2-N, 6-O-Disulfate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl513

b:22.6
occ:1.00
 N B:TYR387 3.1 19.7 1.0
N B:TYR389 3.3 28.1 1.0
OG B:SER385 3.4 22.2 1.0
N B:GLU386 3.5 17.8 1.0
N B:VAL390 3.5 23.8 1.0
O B:VAL390 3.6 20.0 1.0
N B:GLU388 3.6 24.0 1.0
CB B:TYR389 3.7 28.5 1.0
CB B:GLU386 3.7 20.2 1.0
CA B:GLU386 3.9 19.2 1.0
CA B:TYR389 3.9 28.1 1.0
CA B:TYR387 4.0 21.3 1.0
C B:GLU386 4.0 18.7 1.0
C B:TYR387 4.0 21.9 1.0
CD2 B:TYR389 4.1 34.7 1.0
O B:HOH2211 4.1 21.0 1.0
C B:TYR389 4.2 28.3 1.0
C B:GLU388 4.2 28.8 1.0
CA B:GLU388 4.3 27.5 1.0
CE1 B:HIS305 4.4 16.4 1.0
CG B:TYR389 4.4 32.4 1.0
C B:VAL390 4.4 21.9 1.0
CB B:TYR387 4.4 22.2 1.0
CA B:VAL390 4.5 22.3 1.0
C B:SER385 4.6 17.6 1.0
CB B:SER385 4.7 20.1 1.0
O B:SER235 4.7 20.9 1.0
CB B:VAL390 4.8 22.5 1.0
CA B:SER385 4.9 18.9 1.0
O B:TYR387 4.9 22.9 1.0
CG B:GLU386 4.9 22.8 1.0

Chlorine binding site 3 out of 4 in 5g2t

Go back to Chlorine Binding Sites List in 5g2t
Chlorine binding site 3 out of 4 in the BT1596 in Complex with Its Substrate 4,5 Unsaturated Uronic Acid Alpha 1,4 D-Glucosamine-2-N, 6-O-Disulfate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of BT1596 in Complex with Its Substrate 4,5 Unsaturated Uronic Acid Alpha 1,4 D-Glucosamine-2-N, 6-O-Disulfate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl512

b:19.7
occ:1.00
 N C:TYR387 3.1 18.8 1.0
O1 C:EDO509 3.2 52.4 1.0
N C:TYR389 3.3 21.6 1.0
N C:VAL390 3.4 23.0 1.0
OG C:SER385 3.5 16.2 1.0
N C:GLU388 3.5 20.4 1.0
N C:GLU386 3.6 16.9 1.0
O C:VAL390 3.6 21.8 1.0
CB C:GLU386 3.8 20.8 1.0
CB C:TYR389 3.9 24.5 1.0
C C:TYR387 3.9 19.7 1.0
CA C:GLU386 3.9 18.5 1.0
CA C:TYR387 4.0 19.5 1.0
C1 C:EDO509 4.0 51.4 1.0
C C:GLU386 4.0 18.8 1.0
CA C:TYR389 4.0 23.2 1.0
CD2 C:TYR389 4.0 29.3 1.0
O C:HOH2233 4.1 17.7 1.0
C C:GLU388 4.2 22.8 1.0
C C:TYR389 4.2 22.9 1.0
CA C:GLU388 4.2 22.4 1.0
CA C:VAL390 4.3 21.5 1.0
C C:VAL390 4.3 21.6 1.0
CG C:TYR389 4.5 27.7 1.0
CB C:TYR387 4.5 20.5 1.0
CE1 C:HIS305 4.6 14.9 1.0
CB C:VAL390 4.6 22.2 1.0
C C:SER385 4.7 16.2 1.0
CB C:SER385 4.7 16.5 1.0
O C:SER235 4.8 19.1 1.0
O C:TYR387 4.8 21.1 1.0
CA C:SER385 4.9 16.5 1.0

Chlorine binding site 4 out of 4 in 5g2t

Go back to Chlorine Binding Sites List in 5g2t
Chlorine binding site 4 out of 4 in the BT1596 in Complex with Its Substrate 4,5 Unsaturated Uronic Acid Alpha 1,4 D-Glucosamine-2-N, 6-O-Disulfate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of BT1596 in Complex with Its Substrate 4,5 Unsaturated Uronic Acid Alpha 1,4 D-Glucosamine-2-N, 6-O-Disulfate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl509

b:22.0
occ:1.00
 N D:TYR387 3.2 22.1 1.0
N D:TYR389 3.3 27.9 1.0
N D:VAL390 3.4 25.5 1.0
OG D:SER385 3.5 19.0 1.0
O D:VAL390 3.5 23.6 1.0
N D:GLU386 3.6 19.0 1.0
N D:GLU388 3.6 27.0 1.0
CB D:TYR389 3.8 28.4 1.0
CB D:GLU386 3.8 22.3 1.0
CA D:TYR389 3.9 28.0 1.0
CA D:GLU386 4.0 20.2 1.0
C D:TYR387 4.0 25.9 1.0
CA D:TYR387 4.0 23.5 1.0
C D:GLU386 4.0 20.7 1.0
CD2 D:TYR389 4.1 32.4 1.0
C D:TYR389 4.2 26.1 1.0
O D:HOH2221 4.2 19.1 1.0
C D:GLU388 4.2 29.4 1.0
CA D:VAL390 4.3 23.9 1.0
CA D:GLU388 4.3 29.7 1.0
C D:VAL390 4.3 23.7 1.0
CB D:TYR387 4.4 24.3 1.0
CG D:TYR389 4.5 31.7 1.0
CB D:VAL390 4.6 23.8 1.0
C D:SER385 4.7 18.4 1.0
CE1 D:HIS305 4.8 17.9 1.0
CB D:SER385 4.8 18.5 1.0
O D:SER235 4.8 19.9 1.0
O D:TYR387 4.9 25.6 1.0
CA D:SER385 4.9 18.6 1.0
CG D:GLU386 5.0 23.2 1.0

Reference:

A.Cartmell, E.C.Lowe, A.Basle, S.J.Firbank, D.A.Ndeh, H.Murray, N.Terrapon, V.Lombard, B.Henrissat, J.E.Turnbull, M.Czjzek, H.J.Gilbert, D.N.Bolam. How Members of the Human Gut Microbiota Overcome the Sulfation Problem Posed By Glycosaminoglycans. Proc. Natl. Acad. Sci. V. 114 7037 2017U.S.A..
ISSN: ESSN 1091-6490
PubMed: 28630303
DOI: 10.1073/PNAS.1704367114
Page generated: Sat Dec 12 11:46:22 2020

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