Atomistry » Chlorine » PDB 7guh-7h7i » 7h6w
Atomistry »
  Chlorine »
    PDB 7guh-7h7i »
      7h6w »

Chlorine in PDB 7h6w: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398)

All present enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398):
3.1.3.84;

Protein crystallography data

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398), PDB code: 7h6w was solved by J.C.Aschenbrenner, M.Fairhead, A.S.Godoy, B.H.Balcomb, E.Capkin, A.V.Chandran, I.Dolci, M.Golding, L.Koekemoer, R.M.Lithgo, P.G.Marples, X.Ni, G.Oliva, W.Thompson, C.W.E.Tomlinson, C.Wild, M.Winokan, M.-A.E.Xavier, D.Fearon, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 75.78 / 1.38
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.503, 87.503, 85.706, 90, 90, 120
R / Rfree (%) 18.2 / 21.1

Other elements in 7h6w:

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398) also contains other interesting chemical elements:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398) (pdb code 7h6w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398), PDB code: 7h6w:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h6w

Go back to Chlorine Binding Sites List in 7h6w
Chlorine binding site 1 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:22.5
occ:1.00
 O A:HOH377 3.3 18.5 1.0
N A:GLY112 3.3 22.1 1.0
N A:TYR114 3.5 20.6 1.0
CB A:TYR114 3.6 18.7 1.0
N A:VAL113 3.7 22.5 1.0
CA A:GLY112 3.7 22.8 1.0
O A:DMS205 3.7 74.9 1.0
S A:DMS205 3.7 77.0 1.0
N A:THR111 3.8 19.1 1.0
C A:GLY112 3.8 20.9 1.0
CA A:SER110 3.8 17.7 1.0
N A:SER110 3.9 16.9 1.0
C A:SER110 4.0 18.4 1.0
CA A:TYR114 4.1 19.1 1.0
CG A:TYR114 4.2 19.9 1.0
O A:HOH416 4.4 31.5 0.5
C1 A:DMS205 4.4 75.0 1.0
C A:THR111 4.4 22.2 1.0
C A:VAL113 4.5 24.8 1.0
O A:GLY112 4.6 22.4 1.0
CG2 A:VAL113 4.6 30.8 1.0
CA A:VAL113 4.6 24.6 1.0
CD2 A:TYR114 4.6 18.6 1.0
CA A:THR111 4.7 19.1 1.0
CD1 A:TYR114 4.8 19.6 1.0
C A:TYR114 4.9 18.3 1.0
O A:SER110 4.9 19.7 1.0
C1 A:DMS202 4.9 43.5 1.0
O A:HOH385 4.9 26.8 0.5

Chlorine binding site 2 out of 9 in 7h6w

Go back to Chlorine Binding Sites List in 7h6w
Chlorine binding site 2 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:24.8
occ:1.00
 N A:ARG144 3.2 20.5 1.0
O A:HOH419 3.3 28.8 0.5
N A:ASP145 3.4 22.6 0.5
CB A:CYS143 3.7 19.1 1.0
CB A:ASP145 3.8 23.8 0.5
O A:DMS203 4.0 50.7 1.0
CA A:ARG144 4.0 21.1 1.0
CE3 A:TRP148 4.0 21.9 1.0
CA A:CYS143 4.0 18.1 1.0
C A:CYS143 4.1 17.3 1.0
C1 A:DMS203 4.1 55.6 1.0
C A:ARG144 4.2 23.8 1.0
CB A:TRP148 4.2 21.6 1.0
CD2 A:TRP148 4.2 22.9 1.0
CA A:ASP145 4.2 24.2 0.5
CB A:ARG144 4.3 24.5 1.0
CG A:TRP148 4.3 23.4 1.0
S A:DMS203 4.6 65.3 1.0
CZ3 A:TRP148 4.7 21.4 1.0
O A:HOH326 4.9 26.7 1.0
SG A:CYS143 4.9 20.8 1.0
O A:ASP145 5.0 23.0 0.5

Chlorine binding site 3 out of 9 in 7h6w

Go back to Chlorine Binding Sites List in 7h6w
Chlorine binding site 3 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:29.6
occ:1.00
 N A:ASP10 3.4 18.0 1.0
NZ A:LYS13 3.4 29.1 1.0
CB B:PRO42 3.7 26.8 1.0
C1 A:DMS210 3.7 26.5 0.5
CG B:PRO42 3.8 26.6 1.0
CE A:LYS13 3.8 29.8 1.0
CB A:ASP10 3.9 20.2 1.0
CD A:LYS13 3.9 27.2 1.0
CB A:MET9 3.9 19.4 1.0
CA A:MET9 4.0 18.9 1.0
OH B:TYR38 4.2 35.9 1.0
C A:MET9 4.2 18.4 1.0
NH2 A:ARG144 4.2 34.6 1.0
CA A:ASP10 4.3 18.2 1.0
O A:DMS210 4.4 27.4 0.5
CE2 B:TYR38 4.5 31.0 1.0
CZ B:TYR38 4.5 35.6 1.0
CZ A:ARG144 4.8 33.2 1.0
S A:DMS210 4.9 28.2 0.5

Chlorine binding site 4 out of 9 in 7h6w

Go back to Chlorine Binding Sites List in 7h6w
Chlorine binding site 4 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:29.7
occ:1.00
 O B:HOH420 2.6 43.4 0.5
N B:ARG144 3.2 29.1 1.0
N B:ASP145 3.4 32.3 0.5
CB B:CYS143 3.7 25.6 1.0
O B:DMS203 3.8 49.1 0.5
C1 B:DMS203 3.9 53.0 0.5
CB B:ASP145 3.9 34.8 0.5
CE3 B:TRP148 3.9 27.2 1.0
CA B:CYS143 4.0 23.9 1.0
CA B:ARG144 4.1 30.6 1.0
C B:CYS143 4.1 27.5 1.0
C B:ARG144 4.2 32.0 1.0
CD2 B:TRP148 4.2 27.2 1.0
CB B:TRP148 4.3 29.5 1.0
CA B:ASP145 4.3 33.7 0.5
CB B:ARG144 4.3 32.6 1.0
CG B:TRP148 4.4 31.1 1.0
S B:DMS203 4.4 54.5 0.5
O B:HOH315 4.6 22.1 0.5
CZ3 B:TRP148 4.7 25.9 1.0
C2 B:DMS201 4.9 78.5 0.5
CG B:ARG144 4.9 37.2 1.0
SG B:CYS143 5.0 30.3 1.0

Chlorine binding site 5 out of 9 in 7h6w

Go back to Chlorine Binding Sites List in 7h6w
Chlorine binding site 5 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:19.5
occ:1.00
 O B:HOH363 3.2 19.1 1.0
N B:GLY112 3.2 19.9 1.0
N B:TYR114 3.5 19.0 1.0
CA B:GLY112 3.6 20.9 1.0
CB B:TYR114 3.6 17.6 1.0
N B:VAL113 3.7 21.0 0.5
C B:GLY112 3.8 19.8 1.0
S B:DMS201 3.8 81.4 0.5
N B:THR111 3.8 18.7 1.0
CA B:SER110 3.9 17.6 1.0
O B:HOH395 3.9 30.3 0.5
N B:SER110 4.0 16.9 1.0
C B:SER110 4.0 19.6 1.0
CA B:TYR114 4.1 18.8 1.0
CG B:TYR114 4.2 16.9 1.0
CG2 B:VAL113 4.3 21.8 0.5
C B:THR111 4.4 20.7 1.0
C1 B:DMS202 4.4 45.8 0.5
O B:DMS201 4.4 76.9 0.5
C1 B:DMS201 4.4 77.2 0.5
C B:VAL113 4.5 20.8 0.5
O B:GLY112 4.5 20.7 1.0
CA B:VAL113 4.6 20.9 0.5
CD2 B:TYR114 4.7 17.1 1.0
CD1 B:TYR114 4.8 16.6 1.0
CA B:THR111 4.8 18.6 1.0
O B:HOH391 4.8 25.5 0.5
C B:TYR114 4.8 18.9 1.0
O B:SER110 4.9 18.7 1.0

Chlorine binding site 6 out of 9 in 7h6w

Go back to Chlorine Binding Sites List in 7h6w
Chlorine binding site 6 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:35.0
occ:1.00
 O C:HOH538 2.7 42.9 0.5
N C:ARG144 3.3 31.1 0.5
O C:HOH536 3.3 32.5 0.5
N C:ASP145 3.3 33.3 0.5
CB C:CYS143 3.6 24.6 1.0
C1 C:W0G304 3.8 39.1 0.5
C2 C:W0G304 3.9 38.8 0.5
CB C:ASP145 3.9 34.8 0.5
CE3 C:TRP148 3.9 28.2 1.0
CB C:TRP148 4.0 27.0 1.0
N C:W0G304 4.0 40.4 0.5
CA C:ARG144 4.0 33.2 0.5
CA C:CYS143 4.1 24.3 1.0
CD2 C:TRP148 4.1 27.6 1.0
CB C:ARG144 4.1 37.3 0.5
C C:W0G304 4.1 39.5 0.5
C C:CYS143 4.2 28.0 1.0
CG C:TRP148 4.2 28.7 1.0
C C:ARG144 4.2 33.7 0.5
CA C:ASP145 4.2 34.0 0.5
O C:HOH537 4.3 42.8 0.5
O C:HOH541 4.4 37.3 0.5
CZ3 C:TRP148 4.7 27.0 1.0
O C:ASP145 4.8 30.9 0.5
SG C:CYS143 4.8 26.4 1.0
O C:HOH441 4.9 27.6 1.0
CG C:ARG144 4.9 42.7 0.5

Chlorine binding site 7 out of 9 in 7h6w

Go back to Chlorine Binding Sites List in 7h6w
Chlorine binding site 7 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:42.6
occ:1.00
 O B:HOH404 3.2 27.2 0.5
N C:VAL52 3.4 27.8 1.0
CA C:PRO51 3.6 31.7 1.0
O C:HOH436 3.7 35.8 0.5
CB C:PRO51 3.8 30.0 1.0
CG2 C:VAL52 4.0 29.4 1.0
C C:PRO51 4.0 32.6 1.0
CB C:PRO25 4.1 30.3 1.0
CD B:LYS13 4.2 32.5 0.5
CE B:MET9 4.3 38.8 1.0
CB B:MET9 4.3 38.1 1.0
CB C:VAL52 4.4 26.0 1.0
CA C:VAL52 4.5 26.6 1.0
SD B:MET9 4.6 40.7 1.0
CG C:PRO25 4.6 31.2 1.0
N C:PRO51 4.8 28.9 1.0
CG C:PRO51 4.8 33.9 1.0

Chlorine binding site 8 out of 9 in 7h6w

Go back to Chlorine Binding Sites List in 7h6w
Chlorine binding site 8 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:38.6
occ:1.00
 N D:ARG144 3.2 30.9 1.0
N D:ASP145 3.5 36.8 1.0
CB D:CYS143 3.7 31.1 1.0
CB D:ASP145 3.8 43.8 1.0
CA D:CYS143 4.0 28.9 1.0
CE3 D:TRP148 4.0 34.6 1.0
C D:CYS143 4.0 28.5 1.0
CA D:ARG144 4.1 33.5 1.0
CB D:TRP148 4.2 32.8 1.0
CD2 D:TRP148 4.2 36.4 1.0
C D:ARG144 4.2 36.6 1.0
CG D:TRP148 4.3 35.0 1.0
CA D:ASP145 4.3 41.1 1.0
CB D:ARG144 4.4 40.7 1.0
CZ3 D:TRP148 4.7 38.5 1.0
SG D:CYS143 4.9 31.6 1.0

Chlorine binding site 9 out of 9 in 7h6w

Go back to Chlorine Binding Sites List in 7h6w
Chlorine binding site 9 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:25.1
occ:1.00
 O D:HOH361 3.3 22.0 1.0
N D:GLY112 3.3 26.6 1.0
C2 D:DMS201 3.5 59.9 1.0
N D:TYR114 3.5 22.3 1.0
CB D:TYR114 3.7 20.6 1.0
CA D:GLY112 3.7 27.7 1.0
C2 D:DMS203 3.8 35.4 0.5
S D:DMS201 3.8 65.4 1.0
N D:THR111 3.8 23.2 1.0
N D:VAL113 3.8 24.5 1.0
CA D:SER110 3.8 20.9 1.0
C D:GLY112 3.9 28.6 1.0
N D:SER110 3.9 19.7 1.0
C D:SER110 4.0 24.0 1.0
CA D:TYR114 4.1 20.8 1.0
O D:HOH386 4.2 34.5 0.5
C1 D:DMS203 4.2 38.2 0.5
CG D:TYR114 4.2 19.0 1.0
O D:DMS201 4.2 67.1 1.0
C D:THR111 4.4 26.8 1.0
C D:VAL113 4.5 22.6 1.0
S D:DMS203 4.6 37.2 0.5
O D:GLY112 4.6 26.9 1.0
CA D:THR111 4.7 23.9 1.0
CA D:VAL113 4.7 26.8 1.0
CD2 D:TYR114 4.7 19.4 1.0
CG2 D:VAL113 4.7 34.0 1.0
CD1 D:TYR114 4.8 20.2 1.0
C D:TYR114 4.9 22.1 1.0
O D:SER110 4.9 22.3 1.0
C D:LEU109 5.0 18.9 1.0

Reference:

J.C.Aschenbrenner, M.Fairhead, A.S.Godoy, B.H.Balcomb, E.Capkin, A.V.Chandran, I.Dolci, M.Golding, L.Koekemoer, R.M.Lithgo, P.G.Marples, X.Ni, G.Oliva, W.Thompson, C.W.E.Tomlinson, C.Wild, M.Winokan, M.-A.E.Xavier, D.Fearon, F.Von Delft. Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain To Be Published.
Page generated: Sun Jul 13 02:12:50 2025

Last articles

Na in 5DLD
Na in 5DKT
Na in 5DIB
Na in 5DJK
Na in 5DJJ
Na in 5DIP
Na in 5DJF
Na in 5DGU
Na in 5DGW
Na in 5DDR
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy