Atomistry » Chlorine » PDB 7ckz-7cvj » 7cnd
Atomistry »
  Chlorine »
    PDB 7ckz-7cvj »
      7cnd »

Chlorine in PDB 7cnd: Nci-1 in Complex with CRM1-Ran-RANBP1

Protein crystallography data

The structure of Nci-1 in Complex with CRM1-Ran-RANBP1, PDB code: 7cnd was solved by Q.Sun, Y.Lei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.56 / 1.80
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 105.333, 105.333, 304.205, 90, 90, 90
R / Rfree (%) 20.2 / 23.2

Other elements in 7cnd:

The structure of Nci-1 in Complex with CRM1-Ran-RANBP1 also contains other interesting chemical elements:

Fluorine (F) 6 atoms
Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Nci-1 in Complex with CRM1-Ran-RANBP1 (pdb code 7cnd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Nci-1 in Complex with CRM1-Ran-RANBP1, PDB code: 7cnd:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7cnd

Go back to Chlorine Binding Sites List in 7cnd
Chlorine binding site 1 out of 9 in the Nci-1 in Complex with CRM1-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Nci-1 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:73.0
occ:1.00
 N A:VAL51 3.4 37.9 1.0
O B:HOH434 3.5 37.2 1.0
CA A:LEU50 3.7 36.7 1.0
O A:PRO49 3.8 39.3 1.0
C A:LEU50 4.0 37.9 1.0
CD1 A:LEU50 4.2 36.6 1.0
CB A:VAL51 4.3 41.2 1.0
CA A:VAL51 4.4 39.2 1.0
C A:PRO49 4.4 39.1 1.0
O A:VAL51 4.4 38.0 1.0
N A:LEU50 4.5 37.1 1.0
CG2 A:VAL51 4.5 41.9 1.0
CD2 A:LEU31 4.7 38.0 1.0
CB A:LEU50 4.8 35.6 1.0
O A:HOH461 4.8 58.0 1.0
C A:VAL51 5.0 38.8 1.0
NZ B:LYS133 5.0 50.5 1.0

Chlorine binding site 2 out of 9 in 7cnd

Go back to Chlorine Binding Sites List in 7cnd
Chlorine binding site 2 out of 9 in the Nci-1 in Complex with CRM1-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Nci-1 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:30.0
occ:1.00
 CB B:ALA159 3.8 44.9 1.0
SD A:MET189 3.9 101.7 1.0
CD1 B:TYR144 4.1 44.0 1.0
O B:ALA159 4.4 43.3 1.0
CE1 B:TYR144 4.4 44.2 1.0
CD2 A:TYR197 4.4 101.6 1.0
O B:GLU143 4.5 50.2 1.0
CG2 B:THR161 4.7 52.1 1.0
C B:ALA159 4.8 43.3 1.0
CA B:ALA159 4.8 43.5 1.0

Chlorine binding site 3 out of 9 in 7cnd

Go back to Chlorine Binding Sites List in 7cnd
Chlorine binding site 3 out of 9 in the Nci-1 in Complex with CRM1-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Nci-1 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1106

b:70.5
occ:1.00
 O C:ARG325 3.5 32.1 1.0
N C:ALA328 3.7 34.3 1.0
CB C:ALA328 3.8 36.1 1.0
O C:ALA324 3.8 33.4 1.0
C C:ARG325 3.9 35.1 1.0
N C:ARG327 3.9 33.9 1.0
CG C:ARG327 4.1 34.0 1.0
N C:ASN326 4.2 34.2 1.0
CA C:ALA328 4.4 35.6 1.0
O C:LEU323 4.4 29.5 1.0
C C:ASN326 4.4 34.8 1.0
C C:ALA324 4.6 32.5 1.0
CA C:ASN326 4.6 34.4 1.0
C C:ARG327 4.6 34.2 1.0
CA C:ARG327 4.7 34.5 1.0
CA C:ARG325 4.7 35.7 1.0
NE C:ARG327 4.8 34.5 1.0
CB C:ARG327 4.9 34.5 1.0
N C:ARG325 4.9 34.1 1.0
CZ C:ARG327 5.0 33.8 1.0

Chlorine binding site 4 out of 9 in 7cnd

Go back to Chlorine Binding Sites List in 7cnd
Chlorine binding site 4 out of 9 in the Nci-1 in Complex with CRM1-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Nci-1 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1107

b:71.5
occ:1.00
 O C:HOH1675 3.4 45.1 1.0
N C:TRP502 3.6 45.2 1.0
CG C:TRP502 3.8 45.7 1.0
CD1 C:TRP502 3.9 46.8 1.0
CD2 C:TRP502 4.0 46.9 1.0
CA C:SER501 4.0 44.6 1.0
CB C:SER501 4.0 44.1 1.0
NE1 C:TRP502 4.2 47.5 1.0
CE2 C:TRP502 4.2 47.9 1.0
CB C:TRP502 4.3 45.0 1.0
C C:SER501 4.4 44.7 1.0
CE3 C:TRP502 4.6 47.4 1.0
CA C:TRP502 4.6 44.5 1.0
CZ2 C:TRP502 5.0 48.9 1.0

Chlorine binding site 5 out of 9 in 7cnd

Go back to Chlorine Binding Sites List in 7cnd
Chlorine binding site 5 out of 9 in the Nci-1 in Complex with CRM1-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Nci-1 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1108

b:80.1
occ:0.50
 OE2 C:GLU660 3.6 47.6 1.0
NH1 C:ARG663 4.2 46.2 1.0
CB C:ARG663 4.4 37.5 1.0
CG C:ARG663 4.4 39.6 1.0
CD C:GLU660 4.7 46.7 1.0
CA C:GLU660 4.7 40.2 1.0
O C:ALA659 4.8 38.8 1.0
C C:ALA659 4.9 40.2 1.0
N C:GLU660 4.9 40.2 1.0

Chlorine binding site 6 out of 9 in 7cnd

Go back to Chlorine Binding Sites List in 7cnd
Chlorine binding site 6 out of 9 in the Nci-1 in Complex with CRM1-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Nci-1 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1110

b:73.8
occ:1.00
 O C:HOH1576 3.4 44.8 1.0
NE2 C:HIS609 3.6 41.7 1.0
CD C:LYS567 3.7 39.6 1.0
CD2 C:HIS609 3.8 41.2 1.0
CE C:LYS567 3.9 39.7 1.0
NZ C:LYS567 4.0 41.0 1.0
CD1 C:TYR608 4.1 52.1 1.0
CB C:TYR608 4.1 45.8 1.0
CG C:TYR608 4.3 49.1 1.0
CG C:LYS567 4.5 38.8 1.0
O C:HOH1626 4.8 64.9 1.0
CE1 C:HIS609 4.8 42.8 1.0
CE1 C:TYR608 4.9 53.7 1.0

Chlorine binding site 7 out of 9 in 7cnd

Go back to Chlorine Binding Sites List in 7cnd
Chlorine binding site 7 out of 9 in the Nci-1 in Complex with CRM1-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Nci-1 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1111

b:61.7
occ:1.00
 O A:HOH526 2.9 42.5 1.0
O C:HOH1385 3.4 30.1 1.0
CB C:GLU357 3.9 29.4 1.0
CD C:GLN313 4.0 30.7 1.0
O A:LEU144 4.1 26.3 1.0
OE1 C:GLN313 4.1 32.6 1.0
CG C:GLN313 4.2 29.4 1.0
N C:LEU358 4.2 29.6 1.0
NE2 C:GLN313 4.3 31.0 1.0
C C:GLU357 4.4 29.1 1.0
CA A:ARG140 4.4 28.2 1.0
CD2 A:HIS139 4.5 28.6 1.0
O C:GLU357 4.6 31.3 1.0
O C:HOH1697 4.6 47.6 1.0
CA C:LEU358 4.6 29.9 1.0
O A:ARG140 4.8 28.9 1.0
CA C:GLU357 4.8 28.7 1.0
O A:HIS139 4.8 28.5 1.0
CB C:LEU358 4.9 30.7 1.0
CB C:GLN313 5.0 28.3 1.0

Chlorine binding site 8 out of 9 in 7cnd

Go back to Chlorine Binding Sites List in 7cnd
Chlorine binding site 8 out of 9 in the Nci-1 in Complex with CRM1-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Nci-1 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1113

b:77.9
occ:1.00
 O C:LYS1040 4.0 36.6 1.0
NE2 C:HIS1005 4.3 32.9 1.0
C C:LYS1040 4.3 36.4 1.0
CD2 C:HIS1005 4.4 33.2 1.0
O C:ILE1039 4.4 35.1 1.0
N C:GLU1041 4.5 35.6 1.0
CE1 C:HIS1005 4.5 33.1 1.0
CA C:GLU1041 4.7 35.9 1.0
CG2 C:VAL1042 4.7 36.5 1.0
CG C:HIS1005 4.7 33.5 1.0
C C:GLU1041 4.8 34.9 1.0
ND1 C:HIS1005 4.8 33.6 1.0
O C:HOH1381 4.8 50.4 1.0
O C:GLU1041 4.9 34.3 1.0
O C:ARG77 4.9 42.8 1.0
CA C:LYS1040 4.9 37.0 1.0

Chlorine binding site 9 out of 9 in 7cnd

Go back to Chlorine Binding Sites List in 7cnd
Chlorine binding site 9 out of 9 in the Nci-1 in Complex with CRM1-Ran-RANBP1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Nci-1 in Complex with CRM1-Ran-RANBP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1114

b:86.4
occ:1.00
 CD1 C:PHE952 3.7 41.6 1.0
CG C:PHE952 3.8 42.6 1.0
CD1 C:LEU1036 4.0 30.8 1.0
O C:HOH1311 4.0 45.4 1.0
CB C:PHE952 4.0 43.2 1.0
CE1 C:PHE952 4.2 41.4 1.0
CD2 C:PHE952 4.4 40.6 1.0
CG C:LYS949 4.5 56.1 1.0
O C:LYS949 4.6 56.8 1.0
CB C:LYS949 4.7 55.5 1.0
O C:HOH1211 4.7 44.5 1.0
CZ C:PHE952 4.8 42.0 1.0
CA C:LYS949 4.8 54.2 1.0
CE2 C:PHE952 4.8 41.5 1.0
CG C:ARG1033 4.9 41.6 1.0
O A:HOH514 5.0 45.3 1.0

Reference:

Y.Lei, Q.An, X.F.Shen, M.Sui, C.Li, D.Jia, Y.Luo, Q.Sun. Structure-Guided Design of the First Noncovalent Small-Molecule Inhibitor of CRM1. J.Med.Chem. V. 64 6596 2021.
ISSN: ISSN 0022-2623
PubMed: 33974430
DOI: 10.1021/ACS.JMEDCHEM.0C01675
Page generated: Mon Jul 29 19:49:14 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy