Atomistry » Zinc » PDB 6bto-6c72 » 6bto
Atomistry »
  Zinc »
    PDB 6bto-6c72 »
      6bto »

Zinc in PDB 6bto: BMP1 Complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2- (Oxidanylamino)-2-Oxidanylidene-Ethyl]Heptanoyl]-2- Azabicyclo[2.2.1]Heptan-3-Yl]Carbonylamino]-2-Phenyl-Ethanoic Acid

Enzymatic activity of BMP1 Complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2- (Oxidanylamino)-2-Oxidanylidene-Ethyl]Heptanoyl]-2- Azabicyclo[2.2.1]Heptan-3-Yl]Carbonylamino]-2-Phenyl-Ethanoic Acid

All present enzymatic activity of BMP1 Complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2- (Oxidanylamino)-2-Oxidanylidene-Ethyl]Heptanoyl]-2- Azabicyclo[2.2.1]Heptan-3-Yl]Carbonylamino]-2-Phenyl-Ethanoic Acid:
3.4.24.19;

Protein crystallography data

The structure of BMP1 Complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2- (Oxidanylamino)-2-Oxidanylidene-Ethyl]Heptanoyl]-2- Azabicyclo[2.2.1]Heptan-3-Yl]Carbonylamino]-2-Phenyl-Ethanoic Acid, PDB code: 6bto was solved by R.Gampe, L.Shewchuk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.45 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 90.291, 124.643, 43.776, 90.00, 90.00, 90.00
R / Rfree (%) 20.8 / 24.5

Zinc Binding Sites:

The binding sites of Zinc atom in the BMP1 Complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2- (Oxidanylamino)-2-Oxidanylidene-Ethyl]Heptanoyl]-2- Azabicyclo[2.2.1]Heptan-3-Yl]Carbonylamino]-2-Phenyl-Ethanoic Acid (pdb code 6bto). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the BMP1 Complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2- (Oxidanylamino)-2-Oxidanylidene-Ethyl]Heptanoyl]-2- Azabicyclo[2.2.1]Heptan-3-Yl]Carbonylamino]-2-Phenyl-Ethanoic Acid, PDB code: 6bto:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 6bto

Go back to Zinc Binding Sites List in 6bto
Zinc binding site 1 out of 3 in the BMP1 Complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2- (Oxidanylamino)-2-Oxidanylidene-Ethyl]Heptanoyl]-2- Azabicyclo[2.2.1]Heptan-3-Yl]Carbonylamino]-2-Phenyl-Ethanoic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of BMP1 Complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2- (Oxidanylamino)-2-Oxidanylidene-Ethyl]Heptanoyl]-2- Azabicyclo[2.2.1]Heptan-3-Yl]Carbonylamino]-2-Phenyl-Ethanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn302

b:11.9
occ:1.00
 NE2 A:HIS97 2.1 12.4 1.0
NE2 A:HIS93 2.2 10.7 1.0
NE2 A:HIS103 2.2 11.7 1.0
O23 A:E8P304 2.3 29.0 1.0
O A:HOH471 2.4 16.0 1.0
O26 A:E8P304 2.4 27.0 1.0
C22 A:E8P304 3.0 29.9 1.0
CE1 A:HIS97 3.1 12.8 1.0
CD2 A:HIS93 3.1 11.2 1.0
CE1 A:HIS103 3.1 11.7 1.0
CD2 A:HIS103 3.1 11.8 1.0
N24 A:E8P304 3.1 29.4 1.0
CE1 A:HIS93 3.2 10.7 1.0
CD2 A:HIS97 3.2 13.3 1.0
O A:HOH467 4.2 15.9 1.0
ND1 A:HIS97 4.2 14.0 1.0
ND1 A:HIS103 4.2 11.7 1.0
O A:HOH412 4.3 25.0 1.0
CG A:HIS103 4.3 11.7 1.0
ND1 A:HIS93 4.3 11.1 1.0
CG A:HIS93 4.3 11.5 1.0
CG A:HIS97 4.3 14.3 1.0
C33 A:E8P304 4.3 31.3 1.0
OE2 A:GLU94 4.4 12.8 1.0
C19 A:E8P304 4.5 30.6 1.0
O A:HOH442 4.6 17.3 1.0
CE A:MET150 4.9 13.2 1.0

Zinc binding site 2 out of 3 in 6bto

Go back to Zinc Binding Sites List in 6bto
Zinc binding site 2 out of 3 in the BMP1 Complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2- (Oxidanylamino)-2-Oxidanylidene-Ethyl]Heptanoyl]-2- Azabicyclo[2.2.1]Heptan-3-Yl]Carbonylamino]-2-Phenyl-Ethanoic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of BMP1 Complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2- (Oxidanylamino)-2-Oxidanylidene-Ethyl]Heptanoyl]-2- Azabicyclo[2.2.1]Heptan-3-Yl]Carbonylamino]-2-Phenyl-Ethanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn303

b:78.6
occ:1.00
 OD2 A:ASP145 2.7 21.8 1.0
OD1 A:ASP189 3.1 20.1 1.0
C A:GLY188 3.3 26.3 1.0
N A:ASP189 3.3 25.1 1.0
CB A:ASP145 3.4 21.1 1.0
CG A:ASP145 3.5 21.8 1.0
O A:GLY188 3.5 26.8 1.0
CB A:SER148 3.6 15.8 1.0
OG A:SER148 3.7 15.5 1.0
CA A:ASP189 3.7 24.4 1.0
CA A:GLY188 3.9 27.3 1.0
CG A:ASP189 3.9 21.1 1.0
OG A:SER186 4.1 24.1 1.0
OE1 A:GLN192 4.2 26.9 1.0
OE1 A:GLU104 4.3 17.4 1.0
CB A:ASP189 4.4 23.0 1.0
CA A:SER148 4.5 16.4 1.0
CD A:GLU104 4.5 16.2 1.0
OE2 A:GLU104 4.6 16.4 1.0
OD1 A:ASP145 4.7 22.3 1.0
CB A:GLN192 4.8 30.1 1.0
OD2 A:ASP189 4.8 20.4 1.0
CD A:GLN192 4.8 28.1 1.0
CA A:ASP145 4.9 20.8 1.0
C A:ASP189 5.0 26.6 1.0

Zinc binding site 3 out of 3 in 6bto

Go back to Zinc Binding Sites List in 6bto
Zinc binding site 3 out of 3 in the BMP1 Complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2- (Oxidanylamino)-2-Oxidanylidene-Ethyl]Heptanoyl]-2- Azabicyclo[2.2.1]Heptan-3-Yl]Carbonylamino]-2-Phenyl-Ethanoic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of BMP1 Complexed with (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2- (Oxidanylamino)-2-Oxidanylidene-Ethyl]Heptanoyl]-2- Azabicyclo[2.2.1]Heptan-3-Yl]Carbonylamino]-2-Phenyl-Ethanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn302

b:8.3
occ:1.00
 O B:HOH532 1.9 17.8 1.0
NE2 B:HIS93 2.0 8.4 1.0
NE2 B:HIS103 2.0 7.9 1.0
NE2 B:HIS97 2.1 8.1 1.0
CD2 B:HIS103 3.0 7.9 1.0
CE1 B:HIS103 3.0 8.0 1.0
CE1 B:HIS93 3.0 8.5 1.0
CD2 B:HIS93 3.0 8.4 1.0
CD2 B:HIS97 3.0 8.0 1.0
CE1 B:HIS97 3.1 8.2 1.0
ND1 B:HIS103 4.1 8.2 1.0
O B:HOH445 4.1 23.5 1.0
CG B:HIS103 4.1 8.1 1.0
ND1 B:HIS93 4.1 8.6 1.0
OE2 B:GLU94 4.1 10.4 1.0
CG B:HIS93 4.2 8.6 1.0
ND1 B:HIS97 4.2 8.2 1.0
CG B:HIS97 4.2 8.1 1.0
CE B:MET150 4.4 7.5 1.0
O B:HOH409 4.5 12.0 1.0
O B:HOH503 4.6 32.4 1.0
O B:HOH518 4.7 26.5 1.0
OG B:SER67 4.9 18.5 1.0
CD B:GLU94 4.9 9.9 1.0

Reference:

L.S.Kallander, D.Washburn, M.A.Hilfiker, H.S.Eidam, B.G.Lawhorn, J.Prendergast, R.Fox, S.Dowdell, S.Manns, T.Hoang, S.Zhao, G.Ye, M.Hammond, D.A.Holt, T.Roethke, X.Hong, R.A.Reid, R.Gampe, H.Zhang, E.Diaz, A.R.Rendina, A.M.Quinn, B.Willette. Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1. Acs Med Chem Lett V. 9 736 2018.
ISSN: ISSN 1948-5875
PubMed: 30034610
DOI: 10.1021/ACSMEDCHEMLETT.8B00173
Page generated: Thu Aug 21 12:50:27 2025

Last articles

Mn in 9LJU
Mn in 9LJW
Mn in 9LJS
Mn in 9LJR
Mn in 9LJT
Mn in 9LJV
Mg in 9UA2
Mg in 9R96
Mg in 9VM1
Mg in 9P01
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy