Chlorine in PDB 7ppi: Crystal Structure of Nampt in Complex with Compound 11

Enzymatic activity of Crystal Structure of Nampt in Complex with Compound 11

All present enzymatic activity of Crystal Structure of Nampt in Complex with Compound 11:
2.4.2.12;

Protein crystallography data

The structure of Crystal Structure of Nampt in Complex with Compound 11, PDB code: 7ppi was solved by R.C.Hillig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.14 / 2.33
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 82.207, 106.26, 120.955, 90, 96.42, 90
R / Rfree (%) 29.2 / 36

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Nampt in Complex with Compound 11 (pdb code 7ppi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of Nampt in Complex with Compound 11, PDB code: 7ppi:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7ppi

Go back to Chlorine Binding Sites List in 7ppi
Chlorine binding site 1 out of 7 in the Crystal Structure of Nampt in Complex with Compound 11


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 Nampt in Complex with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:23.4
occ:1.00
 O B:HOH824 2.9 24.3 1.0
ND1 A:HIS247 3.3 19.1 1.0
OH B:TYR18 3.8 10.4 1.0
NH1 A:ARG311 3.8 10.5 1.0
CB A:GLU246 3.9 17.9 1.0
NH2 A:ARG311 3.9 10.1 1.0
O B:HOH602 3.9 20.7 1.0
N A:HIS247 3.9 16.4 1.0
CE1 A:HIS247 3.9 19.6 1.0
O B:HOH663 4.0 1.9 1.0
CA A:GLU246 4.0 16.9 1.0
CG A:HIS247 4.3 19.1 1.0
CZ A:ARG311 4.3 10.3 1.0
O A:HOH784 4.4 7.1 1.0
NH1 A:ARG196 4.4 16.4 1.0
O B:HOH655 4.4 8.4 1.0
C A:GLU246 4.5 16.2 1.0
CB A:HIS247 4.7 18.6 1.0
CZ B:TYR18 4.9 10.7 1.0
CA A:HIS247 4.9 17.4 1.0
CE2 B:TYR18 5.0 11.0 1.0
NZ B:LYS400 5.0 12.2 1.0
OD2 A:ASP313 5.0 13.6 1.0

Chlorine binding site 2 out of 7 in 7ppi

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Chlorine binding site 2 out of 7 in the Crystal Structure of Nampt in Complex with Compound 11


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 Nampt in Complex with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl505

b:22.2
occ:1.00
 O B:HOH773 1.9 21.4 1.0
O A:HOH668 2.4 11.5 1.0
NH2 B:ARG311 2.5 29.0 1.0
OH A:TYR18 3.3 17.5 1.0
CZ B:ARG311 3.6 26.2 1.0
CB B:GLU246 3.9 15.2 1.0
ND1 B:HIS247 3.9 14.9 1.0
C7 B:7Z2501 4.0 9.8 1.0
CA B:GLU246 4.0 15.0 1.0
O A:HOH857 4.1 12.2 1.0
NH1 B:ARG311 4.1 25.9 1.0
O A:HOH624 4.1 2.1 1.0
N B:HIS247 4.3 15.6 1.0
CZ A:TYR18 4.3 17.6 1.0
CE2 A:TYR18 4.3 17.8 1.0
CE1 B:HIS247 4.4 14.5 1.0
N8 B:7Z2501 4.4 7.6 1.0
NH1 B:ARG196 4.6 12.9 1.0
C B:GLU246 4.7 15.6 1.0
NE B:ARG311 4.7 23.7 1.0
C5 B:7Z2501 4.8 10.1 1.0
CG B:HIS247 4.8 15.4 1.0
OD2 B:ASP313 4.9 15.5 1.0
O B:ALA245 5.0 14.3 1.0

Chlorine binding site 3 out of 7 in 7ppi

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Chlorine binding site 3 out of 7 in the Crystal Structure of Nampt in Complex with Compound 11


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 Nampt in Complex with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl506

b:31.9
occ:1.00
 O B:HOH644 2.9 5.3 1.0
O A:HOH729 3.1 22.9 1.0
N A:GLY384 3.4 21.8 1.0
N A:GLY383 3.6 12.8 1.0
CA A:GLY383 3.6 14.1 1.0
O A:HOH619 3.9 6.1 1.0
C A:GLY383 4.0 17.2 1.0
O B:HOH734 4.2 22.1 1.0
O A:GLY353 4.3 29.5 1.0
CA A:GLY384 4.4 19.6 1.0
N A:GLY355 4.7 15.7 1.0
O B:HOH835 4.7 3.1 1.0
NH1 B:ARG392 4.7 11.3 1.0
C A:SER382 4.8 11.6 1.0
O A:HOH705 4.9 2.4 1.0

Chlorine binding site 4 out of 7 in 7ppi

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Chlorine binding site 4 out of 7 in the Crystal Structure of Nampt in Complex with Compound 11


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 Nampt in Complex with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:29.1
occ:1.00
 O B:HOH802 2.4 23.1 1.0
O B:HOH706 2.6 16.8 1.0
O B:HOH633 3.1 15.1 1.0
O B:HOH788 3.2 13.1 1.0
N B:GLY384 3.6 44.9 1.0
O B:HOH767 3.8 20.8 1.0
N B:GLY383 3.8 37.1 1.0
CA B:GLY383 3.9 39.1 1.0
O A:HOH697 4.1 10.6 1.0
C B:GLY383 4.3 36.7 1.0
CA B:GLY384 4.6 37.5 1.0
NH2 A:ARG392 4.7 14.3 1.0
O B:HOH631 4.8 21.2 1.0
O B:GLY353 4.9 16.8 1.0
O A:HOH848 4.9 0.6 0.5
O A:HOH658 5.0 6.3 1.0

Chlorine binding site 5 out of 7 in 7ppi

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Chlorine binding site 5 out of 7 in the Crystal Structure of Nampt in Complex with Compound 11


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 Nampt in Complex with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl503

b:31.9
occ:1.00
 OH D:TYR18 3.3 17.2 1.0
NH2 C:ARG311 3.4 14.9 1.0
CB C:GLU246 3.4 16.7 1.0
O D:HOH712 3.5 24.0 1.0
CA C:GLU246 3.7 17.3 1.0
ND1 C:HIS247 3.8 13.3 1.0
NH1 C:ARG311 3.8 14.1 1.0
N C:HIS247 4.0 15.8 1.0
CZ C:ARG311 4.1 14.1 1.0
O D:HOH698 4.1 15.8 1.0
C7 C:7Z2501 4.2 9.5 1.0
O C:HOH744 4.4 17.9 1.0
C C:GLU246 4.4 17.0 1.0
O D:HOH615 4.4 6.7 1.0
CE1 C:HIS247 4.4 13.1 1.0
CZ D:TYR18 4.4 17.1 1.0
N8 C:7Z2501 4.5 9.6 1.0
NH1 C:ARG196 4.5 10.3 1.0
CE2 D:TYR18 4.6 17.7 1.0
CG C:HIS247 4.8 14.2 1.0
CG C:GLU246 4.8 17.4 1.0
O C:ALA245 4.9 21.4 1.0
N C:GLU246 5.0 19.0 1.0
C5 C:7Z2501 5.0 9.3 1.0

Chlorine binding site 6 out of 7 in 7ppi

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Chlorine binding site 6 out of 7 in the Crystal Structure of Nampt in Complex with Compound 11


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 Nampt in Complex with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl505

b:18.9
occ:1.00
 O D:HOH774 2.3 18.9 1.0
O D:HOH863 2.4 20.8 1.0
NH2 D:ARG311 3.3 7.9 1.0
OH C:TYR18 3.5 9.8 1.0
CB D:GLU246 3.8 11.1 1.0
O C:HOH657 3.8 0.5 1.0
CA D:GLU246 3.8 11.5 1.0
ND1 D:HIS247 4.0 10.0 1.0
N D:HIS247 4.0 11.1 1.0
C7 D:7Z2501 4.2 30.5 1.0
NH1 D:ARG311 4.2 7.5 1.0
CZ D:ARG311 4.2 7.7 1.0
NH1 D:ARG196 4.3 11.0 1.0
C D:GLU246 4.4 11.4 1.0
CE2 C:TYR18 4.5 10.5 1.0
CE1 D:HIS247 4.5 9.9 1.0
CZ C:TYR18 4.5 10.1 1.0
N8 D:7Z2501 4.6 28.4 1.0
CG D:HIS247 4.8 10.5 1.0
O D:HOH810 4.9 2.7 1.0

Chlorine binding site 7 out of 7 in 7ppi

Go back to Chlorine Binding Sites List in 7ppi
Chlorine binding site 7 out of 7 in the Crystal Structure of Nampt in Complex with Compound 11


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 Nampt in Complex with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl506

b:22.8
occ:1.00
 O C:HOH813 2.4 17.2 1.0
O C:HOH848 3.6 20.8 1.0
O C:HOH788 3.9 14.2 1.0
O D:HOH713 3.9 6.6 1.0
CA C:GLY383 3.9 16.3 1.0
N C:GLY384 4.0 14.9 1.0
O C:HOH675 4.0 5.0 1.0
N C:GLY383 4.1 14.6 1.0
NH1 D:ARG392 4.2 25.1 1.0
C C:GLY383 4.5 17.3 1.0
O C:HOH641 4.5 11.6 1.0
O C:GLY353 4.9 11.2 1.0
O D:HOH846 4.9 17.6 1.0

Reference:

N.Bohnke, M.Berger, N.Griebenow, A.Rottmann, M.Erkelenz, S.Hammer, S.Berndt, J.Gunther, A.M.Wengner, B.Stelte-Ludwig, C.Mahlert, S.Greven, L.Dietz, H.Jorissen, N.Barak, U.Bomer, R.C.Hillig, U.Eberspaecher, J.Weiske, A.Giese, D.Mumberg, C.F.Nising, H.Weinmann, A.Sommer. A Novel Nampt Inhibitor-Based Antibody-Drug Conjugate Payload Class For Cancer Therapy. Bioconjug.Chem. V. 33 1210 2022.
ISSN: ISSN 1043-1802
PubMed: 35658441
DOI: 10.1021/ACS.BIOCONJCHEM.2C00178
Page generated: Tue Jul 30 02:36:13 2024

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