Chlorine in PDB 8vh8: Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A

The structure of Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A, PDB code: 8vh8 was solved by L.C.Pedersen, J.Liu, E.Stancanelli, J.M.Krahn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.76 / 2.85
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	118.57, 118.57, 262.356, 90, 90, 90
R / Rfree (%)	19.8 / 22.3

The structure of Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A also contains other interesting chemical elements:

Sodium	(Na)	4 atoms
Calcium	(Ca)	1 atom
Manganese	(Mn)	8 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A (pdb code 8vh8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 18 binding sites of Chlorine where determined in the Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A, PDB code: 8vh8:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 18 in the Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A


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 Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl706 b:71.2 occ:1.00 H A:GLY289 2.4 85.6 1.0 HH A:TYR196 2.5 80.0 1.0 HA A:LYS288 2.8 82.2 1.0 HB2 A:LYS288 3.0 86.7 1.0 HH22 A:ARG345 3.0 97.7 1.0 OH A:TYR196 3.2 66.7 1.0 N A:GLY289 3.2 71.3 1.0 CA A:LYS288 3.5 68.5 1.0 HH12 A:ARG345 3.5 97.3 1.0 CB A:LYS288 3.5 72.2 1.0 HB3 A:LYS288 3.6 86.7 1.0 HE2 A:TYR196 3.7 79.3 1.0 NH2 A:ARG345 3.9 81.4 1.0 C A:LYS288 3.9 67.9 1.0 HD13 A:LEU324 4.0 80.7 1.0 HB3 A:LEU324 4.1 89.0 1.0 HA2 A:GLY289 4.2 85.6 1.0 CZ A:TYR196 4.2 66.0 1.0 NH1 A:ARG345 4.3 81.1 1.0 OD1 A:ASP291 4.3 67.5 1.0 CA A:GLY289 4.3 71.3 1.0 CE2 A:TYR196 4.3 66.1 1.0 HH21 A:ARG345 4.4 97.7 1.0 CZ A:ARG345 4.6 83.3 1.0 O A:THR287 4.6 68.4 1.0 OD2 A:ASP291 4.7 67.7 1.0 CG A:ASP291 4.7 67.3 1.0 N A:LYS288 4.8 66.8 1.0 H A:SER290 4.8 81.0 1.0 HB2 A:LEU324 4.9 89.0 1.0 CD1 A:LEU324 4.9 67.3 1.0 H A:ASP291 4.9 80.8 1.0 CB A:LEU324 4.9 74.2 1.0 HD12 A:LEU324 5.0 80.7 1.0 HH11 A:ARG345 5.0 97.3 1.0 CG A:LYS288 5.0 73.8 1.0

Chlorine binding site 2 out of 18 in the Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A


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 Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl707 b:72.1 occ:1.00 H A:ARG188 2.7 74.4 1.0 HA A:PHE187 3.3 78.4 1.0 N A:ARG188 3.4 62.0 1.0 HA A:TRP592 3.5 91.8 1.0 HB3 A:ARG188 3.5 76.5 1.0 O A:ARG188 3.9 62.7 1.0 HD1 A:TRP592 3.9 85.1 1.0 O A:ASN591 4.0 77.1 1.0 HB3 A:PHE187 4.1 76.7 1.0 CA A:PHE187 4.1 65.4 1.0 HG2 A:PRO589 4.1 90.8 1.0 HD1 A:PHE187 4.2 74.5 1.0 CB A:ARG188 4.2 63.8 1.0 CA A:ARG188 4.2 61.7 1.0 C A:PHE187 4.3 64.9 1.0 CA A:TRP592 4.3 76.5 1.0 O A:ALA590 4.4 79.1 1.0 HZ A:PHE171 4.4 77.2 1.0 HB2 A:ARG188 4.4 76.5 1.0 C A:ARG188 4.5 61.9 1.0 C A:ASN591 4.5 77.1 1.0 HB2 A:PRO589 4.5 92.7 1.0 N A:TRP592 4.6 77.7 1.0 CB A:PHE187 4.6 63.9 1.0 HG3 A:PRO589 4.6 90.8 1.0 CG A:PRO589 4.8 75.6 1.0 CD1 A:TRP592 4.8 71.0 1.0 HB2 A:TRP592 4.9 90.8 1.0 CZ A:PHE171 5.0 64.3 1.0 HB2 A:ASN591 5.0 92.7 1.0 CD1 A:PHE187 5.0 62.1 1.0

Chlorine binding site 3 out of 18 in the Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A


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 Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl708 b:87.6 occ:1.00 HZ3 A:LYS441 2.5 104.9 1.0 O A:CYS418 3.2 88.2 1.0 HD22 A:ASN416 3.4 104.6 1.0 NZ A:LYS441 3.4 87.4 1.0 HA A:ASP419 3.6 106.8 1.0 HD21 A:ASN416 3.7 104.6 1.0 HD2 A:TYR374 3.8 87.6 1.0 HZ2 A:LYS441 3.8 104.9 1.0 ND2 A:ASN416 3.8 87.2 1.0 HZ1 A:LYS441 3.9 104.9 1.0 HE2 A:TYR374 3.9 89.9 1.0 HE2 A:LYS441 4.0 105.8 1.0 OD1 A:ASP419 4.0 88.7 1.0 C A:CYS418 4.1 88.1 1.0 HE3 A:LYS441 4.1 105.8 1.0 CE A:LYS441 4.1 88.1 1.0 HA A:ASN416 4.2 105.3 1.0 O A:ASN416 4.3 83.1 1.0 H A:CYS418 4.4 102.9 1.0 CD2 A:TYR374 4.4 73.0 1.0 CE2 A:TYR374 4.5 74.9 1.0 CA A:ASP419 4.5 89.0 1.0 N A:ASP419 4.6 87.0 1.0 CG A:ASP419 4.7 88.5 1.0 HD11 A:ILE373 4.7 96.6 1.0 C A:ASN416 4.9 85.5 1.0 CG A:ASN416 4.9 83.8 1.0 N A:CYS418 5.0 85.8 1.0 CA A:ASN416 5.0 87.8 1.0 HG12 A:ILE373 5.0 93.2 1.0 HG13 A:ILE373 5.0 93.2 1.0

Chlorine binding site 4 out of 18 in the Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A


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 Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl707 b:110.9 occ:1.00 H B:VAL429 2.1 136.8 1.0 HG23 B:VAL429 2.8 137.5 1.0 N B:VAL429 2.9 114.0 1.0 HA B:TYR428 3.1 134.2 1.0 HB B:VAL429 3.1 138.6 1.0 HD2 B:TYR428 3.3 127.0 1.0 H B:GLU430 3.5 141.3 1.0 CG2 B:VAL429 3.6 114.6 1.0 HB3 B:TYR428 3.6 132.8 1.0 HB3 B:PRO401 3.6 128.6 1.0 CB B:VAL429 3.6 115.5 1.0 CA B:TYR428 3.7 111.8 1.0 CD2 B:TYR428 3.8 105.8 1.0 C B:TYR428 3.8 113.8 1.0 CA B:VAL429 3.8 115.2 1.0 CB B:TYR428 4.0 110.7 1.0 HG21 B:VAL429 4.0 137.5 1.0 CG B:TYR428 4.1 107.3 1.0 N B:GLU430 4.2 117.8 1.0 HG22 B:VAL429 4.3 137.5 1.0 O B:GLU430 4.4 118.0 1.0 HG3 B:PRO401 4.4 129.8 1.0 CB B:PRO401 4.5 107.1 1.0 C B:VAL429 4.6 116.9 1.0 HA B:VAL429 4.6 138.3 1.0 CE2 B:TYR428 4.6 103.4 1.0 HD12 B:ILE404 4.7 116.1 1.0 HE2 B:TYR428 4.8 124.1 1.0 HB2 B:PRO401 4.9 128.6 1.0 CG B:PRO401 4.9 108.2 1.0 HB2 B:TYR428 4.9 132.8 1.0 HG2 B:PRO401 5.0 129.8 1.0 O B:TYR428 5.0 114.6 1.0

Chlorine binding site 5 out of 18 in the Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl709 b:66.7 occ:1.00 H B:GLY289 2.7 77.5 1.0 HH B:TYR196 2.8 72.9 1.0 HH22 B:ARG345 2.9 92.0 1.0 HB2 B:LYS288 3.0 78.8 1.0 HA B:LYS288 3.0 75.7 1.0 HB3 B:LYS288 3.2 78.8 1.0 HH12 B:ARG345 3.3 93.7 1.0 CB B:LYS288 3.4 65.7 1.0 N B:GLY289 3.5 64.6 1.0 OH B:TYR196 3.5 60.8 1.0 CA B:LYS288 3.6 63.1 1.0 HD13 B:LEU324 3.7 73.5 1.0 NH2 B:ARG345 3.7 76.7 1.0 HB3 B:LEU324 3.8 83.2 1.0 HE2 B:TYR196 3.9 72.1 1.0 NH1 B:ARG345 4.0 78.1 1.0 C B:LYS288 4.1 64.1 1.0 HH21 B:ARG345 4.3 92.0 1.0 CZ B:ARG345 4.4 79.5 1.0 HA2 B:GLY289 4.4 77.5 1.0 HB2 B:LEU324 4.4 83.2 1.0 OD1 B:ASP291 4.4 62.1 1.0 CD1 B:LEU324 4.5 61.3 1.0 HD12 B:LEU324 4.5 73.5 1.0 CB B:LEU324 4.5 69.3 1.0 CZ B:TYR196 4.5 60.7 1.0 CA B:GLY289 4.5 64.6 1.0 CE2 B:TYR196 4.6 60.1 1.0 OD2 B:ASP291 4.6 61.4 1.0 O B:THR287 4.7 63.5 1.0 HH11 B:ARG345 4.7 93.7 1.0 CG B:ASP291 4.8 61.9 1.0 CG B:LYS288 4.8 68.5 1.0 N B:LYS288 4.9 63.4 1.0

Chlorine binding site 6 out of 18 in the Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl710 b:68.9 occ:1.00 H B:ARG188 2.6 74.8 1.0 HA B:PHE187 3.3 72.7 1.0 N B:ARG188 3.3 62.3 1.0 HB3 B:ARG188 3.4 76.3 1.0 O B:ARG188 3.7 61.9 1.0 HA B:TRP592 3.7 84.0 1.0 HZ B:PHE171 3.9 75.4 1.0 HB3 B:PHE187 4.0 73.2 1.0 CA B:PHE187 4.0 60.6 1.0 HG2 B:PRO589 4.1 80.2 1.0 CB B:ARG188 4.1 63.6 1.0 CA B:ARG188 4.1 62.3 1.0 C B:PHE187 4.2 60.5 1.0 HD1 B:TRP592 4.2 75.5 1.0 O B:ASN591 4.2 71.0 1.0 HD2 B:PHE187 4.3 73.1 1.0 C B:ARG188 4.4 62.3 1.0 HB2 B:ARG188 4.4 76.3 1.0 O B:ALA590 4.4 72.3 1.0 HB2 B:PRO589 4.5 80.9 1.0 CZ B:PHE171 4.5 62.9 1.0 HG3 B:PRO589 4.5 80.2 1.0 CB B:PHE187 4.6 61.0 1.0 CA B:TRP592 4.6 70.0 1.0 C B:ASN591 4.7 70.9 1.0 CG B:PRO589 4.7 66.8 1.0 N B:TRP592 4.8 71.9 1.0 HB2 B:ASN591 5.0 86.4 1.0 HE1 B:PHE171 5.0 75.2 1.0

Chlorine binding site 7 out of 18 in the Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl711 b:83.0 occ:1.00 H B:TYR263 2.8 93.8 1.0 H B:ASP262 3.0 103.0 1.0 HB2 B:ASP262 3.2 98.6 1.0 HB3 B:MET261 3.4 106.4 1.0 O B:TYR263 3.4 77.5 1.0 N B:ASP262 3.6 85.8 1.0 N B:TYR263 3.6 78.1 1.0 HA B:MET261 3.9 107.3 1.0 CB B:ASP262 4.1 82.2 1.0 CD2 B:TYR263 4.1 75.1 1.0 CE2 B:TYR263 4.1 77.3 1.0 CB B:MET261 4.2 88.7 1.0 HG2 B:MET261 4.2 108.2 1.0 CA B:ASP262 4.2 82.8 1.0 CZ B:TYR263 4.2 78.1 1.0 CG B:TYR263 4.3 74.0 1.0 CA B:MET261 4.4 89.4 1.0 C B:TYR263 4.4 76.6 1.0 C B:MET261 4.4 86.2 1.0 CD1 B:TYR263 4.4 74.3 1.0 CE1 B:TYR263 4.4 74.8 1.0 C B:ASP262 4.4 79.0 1.0 HD2 B:TYR263 4.4 90.1 1.0 HE2 B:TYR263 4.4 92.8 1.0 CA B:TYR263 4.5 75.2 1.0 HB3 B:ASP262 4.6 98.6 1.0 CG B:MET261 4.7 90.2 1.0 HD1 B:TYR263 4.8 89.2 1.0 HE1 B:TYR263 4.8 89.7 1.0 OH B:TYR263 4.9 81.3 1.0 HB2 B:MET261 4.9 106.4 1.0 CG B:ASP262 4.9 86.4 1.0 CB B:TYR263 5.0 73.7 1.0

Chlorine binding site 8 out of 18 in the Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl707 b:72.0 occ:1.00 H C:GLY289 2.6 85.4 1.0 HH22 C:ARG345 2.7 99.4 1.0 HH C:TYR196 2.8 78.2 1.0 HB2 C:LYS288 2.9 83.5 1.0 HA C:LYS288 3.1 79.2 1.0 N C:GLY289 3.4 71.2 1.0 CB C:LYS288 3.5 69.6 1.0 HB3 C:LYS288 3.6 83.5 1.0 NH2 C:ARG345 3.6 82.9 1.0 HH12 C:ARG345 3.6 97.9 1.0 OH C:TYR196 3.6 65.2 1.0 CA C:LYS288 3.6 66.0 1.0 HB3 C:LEU324 3.8 89.7 1.0 HD13 C:LEU324 3.9 81.3 1.0 HE2 C:TYR196 4.0 77.2 1.0 HH21 C:ARG345 4.0 99.4 1.0 C C:LYS288 4.1 65.2 1.0 NH1 C:ARG345 4.3 81.6 1.0 HA2 C:GLY289 4.3 83.3 1.0 CZ C:ARG345 4.4 84.1 1.0 CA C:GLY289 4.5 69.5 1.0 OD1 C:ASP291 4.5 64.8 1.0 HB2 C:LEU324 4.6 89.7 1.0 CZ C:TYR196 4.6 64.5 1.0 CB C:LEU324 4.6 74.8 1.0 CE2 C:TYR196 4.6 64.3 1.0 OD2 C:ASP291 4.7 67.3 1.0 CD1 C:LEU324 4.7 67.8 1.0 HD12 C:LEU324 4.7 81.3 1.0 CG C:ASP291 4.8 66.1 1.0 CG C:LYS288 4.9 70.5 1.0 O C:THR287 4.9 67.7 1.0 N C:LYS288 5.0 66.5 1.0

Chlorine binding site 9 out of 18 in the Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl708 b:69.7 occ:1.00 HE C:ARG274 3.4 76.5 1.0 HH21 C:ARG274 3.5 76.0 1.0 HB2 C:PHE277 3.7 79.0 1.0 HZ C:PHE282 3.7 71.7 1.0 HG22 C:ILE203 3.8 75.8 1.0 NE C:ARG274 3.9 63.8 1.0 HG2 C:ARG274 4.0 78.4 1.0 NH2 C:ARG274 4.0 63.4 1.0 HG23 C:ILE203 4.2 75.8 1.0 HE2 C:PHE282 4.2 71.6 1.0 CZ C:ARG274 4.3 63.9 1.0 HG3 C:ARG274 4.3 78.4 1.0 HD23 C:LEU204 4.3 71.5 1.0 HB3 C:PHE277 4.3 79.0 1.0 CG2 C:ILE203 4.3 63.1 1.0 CZ C:PHE282 4.4 59.7 1.0 CB C:PHE277 4.4 65.8 1.0 HG21 C:ILE203 4.4 75.8 1.0 HD2 C:PHE277 4.5 77.5 1.0 CG C:ARG274 4.5 65.4 1.0 HH22 C:ARG274 4.6 76.0 1.0 HA C:LEU204 4.6 76.6 1.0 CE2 C:PHE282 4.6 59.7 1.0 HB3 C:GLN278 4.7 93.0 1.0 CD C:ARG274 4.8 64.8 1.0 O C:ILE203 4.9 65.7 1.0 HD22 C:LEU204 4.9 71.5 1.0

Chlorine binding site 10 out of 18 in the Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Heparosan Synthase 2 From Pasteurella Multocida at 2.85 A within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl709 b:74.5 occ:1.00 H C:ARG188 2.7 82.5 1.0 HB3 C:ARG188 3.3 85.1 1.0 HA C:PHE187 3.4 83.4 1.0 N C:ARG188 3.5 68.7 1.0 HA C:TRP592 3.6 89.2 1.0 O C:ARG188 3.7 68.5 1.0 HD1 C:TRP592 4.1 84.3 1.0 CB C:ARG188 4.1 71.0 1.0 O C:ASN591 4.1 77.1 1.0 CA C:ARG188 4.2 69.9 1.0 CA C:PHE187 4.2 69.5 1.0 HD1 C:PHE187 4.2 82.7 1.0 HB3 C:PHE187 4.3 81.4 1.0 C C:PHE187 4.3 68.6 1.0 HG2 C:PRO589 4.3 87.8 1.0 HB2 C:ARG188 4.4 85.1 1.0 C C:ARG188 4.4 69.5 1.0 O C:ALA590 4.4 74.1 1.0 CA C:TRP592 4.5 74.4 1.0 C C:ASN591 4.6 76.9 1.0 N C:TRP592 4.7 75.5 1.0 CB C:PHE187 4.8 67.9 1.0 HZ C:PHE171 4.8 79.7 1.0 HB2 C:ASN591 4.8 93.3 1.0 HB2 C:PRO589 4.8 85.8 1.0 HG3 C:PRO589 4.9 87.8 1.0 CD1 C:TRP592 5.0 70.2 1.0 CG C:PRO589 5.0 73.2 1.0

E.Stancanelli, J.A.Krahn, E.Viverette, R.Dutcher, V.Pagadala, M.J.Borgnia, J.Liu, L.C.Pedersen. Structural and Functional Analysis of Heparosan Synthase 2 From Pasteurella Multocida to Improve the Synthesis of Heparin Acs Catalysis V. 14 6577 2024.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.4C00677