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Zinc in PDB 6bsm: BMP1 Complexed with A Reverse Hydroxamate - Compound 4

Enzymatic activity of BMP1 Complexed with A Reverse Hydroxamate - Compound 4

All present enzymatic activity of BMP1 Complexed with A Reverse Hydroxamate - Compound 4:
3.4.24.19;

Protein crystallography data

The structure of BMP1 Complexed with A Reverse Hydroxamate - Compound 4, PDB code: 6bsm 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) 45.50 / 2.33
Space group P 21 3
Cell size a, b, c (Å), α, β, γ (°) 101.789, 101.789, 101.789, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 22.5

Zinc Binding Sites:

The binding sites of Zinc atom in the BMP1 Complexed with A Reverse Hydroxamate - Compound 4 (pdb code 6bsm). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the BMP1 Complexed with A Reverse Hydroxamate - Compound 4, PDB code: 6bsm:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6bsm

Go back to Zinc Binding Sites List in 6bsm
Zinc binding site 1 out of 2 in the BMP1 Complexed with A Reverse Hydroxamate - Compound 4


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 A Reverse Hydroxamate - Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:40.6
occ:1.00
O09 A:E7D303 2.0 46.7 1.0
O11 A:E7D303 2.0 41.4 1.0
NE2 A:HIS93 2.0 41.2 1.0
NE2 A:HIS97 2.0 38.5 1.0
NE2 A:HIS103 2.0 43.0 1.0
C10 A:E7D303 2.6 46.1 1.0
N08 A:E7D303 2.6 48.6 1.0
CE1 A:HIS97 3.0 40.5 1.0
CE1 A:HIS93 3.0 45.8 1.0
CE1 A:HIS103 3.0 44.5 1.0
CD2 A:HIS103 3.0 44.9 1.0
CD2 A:HIS93 3.0 42.0 1.0
CD2 A:HIS97 3.1 41.2 1.0
C07 A:E7D303 4.0 49.1 1.0
N14 A:E7D303 4.1 47.7 1.0
ND1 A:HIS103 4.1 43.7 1.0
ND1 A:HIS97 4.1 40.0 1.0
ND1 A:HIS93 4.1 42.8 1.0
CG A:HIS103 4.1 44.2 1.0
CG A:HIS93 4.2 42.7 1.0
CG A:HIS97 4.2 39.3 1.0
C12 A:E7D303 4.3 49.4 1.0
C06 A:E7D303 4.4 51.0 1.0
O A:HOH405 4.4 39.8 1.0
O A:HOH475 4.4 49.8 1.0
CE A:MET150 4.6 42.5 1.0
C15 A:E7D303 4.7 47.3 1.0
O13 A:E7D303 4.9 48.0 1.0

Zinc binding site 2 out of 2 in 6bsm

Go back to Zinc Binding Sites List in 6bsm
Zinc binding site 2 out of 2 in the BMP1 Complexed with A Reverse Hydroxamate - Compound 4


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 A Reverse Hydroxamate - Compound 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn302

b:54.0
occ:1.00
OE2 A:GLU104 2.1 48.8 1.0
NE2 A:GLN192 2.2 50.8 1.0
O A:ACE-1 2.3 39.2 1.0
O A:HOH454 2.4 37.7 1.0
O A:HOH416 2.4 38.3 1.0
O A:HOH437 2.4 33.8 1.0
OE1 A:GLU104 2.6 44.0 1.0
CD A:GLU104 2.7 43.3 1.0
CD A:GLN192 3.3 49.9 1.0
C A:ACE-1 3.4 38.3 1.0
OE1 A:GLN192 3.7 49.9 1.0
N A:ALA1 4.0 46.9 1.0
O A:HOH422 4.0 40.0 1.0
NH1 A:ARG107 4.2 54.8 1.0
CB A:ASP145 4.2 51.5 1.0
CG A:GLU104 4.2 42.5 1.0
CH3 A:ACE-1 4.6 37.1 1.0
OD1 A:ASP189 4.6 54.8 1.0
CG A:GLN192 4.6 49.0 1.0
O A:HOH418 4.7 38.8 1.0
OG A:SER148 4.7 44.5 1.0
OD2 A:ASP145 4.7 48.9 1.0
CD A:ARG107 4.8 53.1 1.0
CB A:SER148 4.9 46.2 1.0
CE1 A:PHE101 4.9 51.0 1.0
N A:ASP145 4.9 51.9 1.0
O A:THR143 4.9 55.5 1.0
CB A:GLN192 4.9 49.4 1.0
CB A:GLU104 5.0 40.3 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: Wed Dec 16 11:33:12 2020

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