Zinc in PDB 6btq: BMP1 Complexed with A Hydroxamate - Compound 2

Enzymatic activity of BMP1 Complexed with A Hydroxamate - Compound 2

All present enzymatic activity of BMP1 Complexed with A Hydroxamate - Compound 2:
3.4.24.19;

Protein crystallography data

The structure of BMP1 Complexed with A Hydroxamate - Compound 2, PDB code: 6btq 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) 37.61 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 43.740, 90.682, 124.013, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 20.6

Zinc Binding Sites:

The binding sites of Zinc atom in the BMP1 Complexed with A Hydroxamate - Compound 2 (pdb code 6btq). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the BMP1 Complexed with A Hydroxamate - Compound 2, PDB code: 6btq:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 6btq

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


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 Hydroxamate - Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn303

b:16.7
occ:1.00
O54 A:E8S305 2.0 23.6 1.0
NE2 A:HIS93 2.1 16.6 1.0
NE2 A:HIS103 2.1 16.9 1.0
NE2 A:HIS97 2.1 15.7 1.0
O51 A:E8S305 2.2 25.1 1.0
N52 A:E8S305 2.8 24.9 1.0
C50 A:E8S305 2.8 26.4 1.0
CD2 A:HIS93 3.0 17.3 1.0
CD2 A:HIS103 3.1 17.1 1.0
CE1 A:HIS103 3.1 17.4 1.0
CE1 A:HIS93 3.1 16.8 1.0
CE1 A:HIS97 3.1 15.7 1.0
CD2 A:HIS97 3.1 16.0 1.0
C12 A:E8S305 4.1 27.6 1.0
C14 A:E8S305 4.1 27.5 1.0
O A:HOH411 4.1 28.1 1.0
CG A:HIS93 4.2 17.1 1.0
ND1 A:HIS103 4.2 17.2 1.0
ND1 A:HIS93 4.2 16.9 1.0
CG A:HIS103 4.2 17.0 1.0
ND1 A:HIS97 4.2 16.0 1.0
CG A:HIS97 4.3 16.2 1.0
C37 A:E8S305 4.3 28.4 1.0
O2 A:EDO306 4.7 29.4 1.0
CE A:MET150 4.8 17.7 1.0
C11 A:E8S305 4.8 28.4 1.0
C06 A:E8S305 4.9 27.6 1.0
CE1 A:TYR152 5.0 20.2 1.0
C1 A:EDO306 5.0 29.9 1.0

Zinc binding site 2 out of 4 in 6btq

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


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 Hydroxamate - Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn304

b:17.7
occ:0.59
O A:ACE-1 2.3 17.1 1.0
OE1 A:GLN192 2.3 20.1 1.0
O A:HOH513 2.4 18.8 1.0
O A:HOH481 2.4 18.2 1.0
O A:HOH489 2.4 18.8 1.0
OE2 A:GLU104 2.5 19.1 1.0
OE1 A:GLU104 2.6 18.7 1.0
CD A:GLU104 2.9 18.7 1.0
C A:ACE-1 3.3 16.7 1.0
CD A:GLN192 3.3 20.9 1.0
NE2 A:GLN192 3.7 20.6 1.0
N A:ALA1 3.9 16.8 1.0
O A:HOH439 4.0 16.3 1.0
CB A:ASP145 4.2 19.4 1.0
NH1 A:ARG107 4.2 20.3 1.0
CG A:GLU104 4.4 18.3 1.0
CH3 A:ACE-1 4.4 16.6 1.0
O A:HOH457 4.4 22.9 1.0
OD1 A:ASP189 4.7 22.3 1.0
OG A:SER148 4.7 18.1 1.0
CG A:GLN192 4.7 21.6 1.0
CB A:SER148 4.9 18.6 1.0
OD2 A:ASP145 4.9 19.6 1.0
CD A:ARG107 4.9 18.7 1.0
N A:ASP145 4.9 19.6 1.0
CB A:GLN192 4.9 21.9 1.0
O A:THR143 5.0 21.8 1.0
CE1 A:PHE101 5.0 22.5 1.0

Zinc binding site 3 out of 4 in 6btq

Go back to Zinc Binding Sites List in 6btq
Zinc binding site 3 out of 4 in the BMP1 Complexed with A Hydroxamate - Compound 2


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 A Hydroxamate - Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn303

b:18.2
occ:0.59
O B:ACE-1 2.2 17.8 1.0
O B:HOH503 2.4 18.3 1.0
OE1 B:GLN192 2.4 20.5 1.0
O B:HOH522 2.4 16.5 1.0
O B:HOH472 2.4 18.9 1.0
OE2 B:GLU104 2.5 18.6 1.0
OE1 B:GLU104 2.6 19.3 1.0
CD B:GLU104 2.9 18.5 1.0
C B:ACE-1 3.3 17.7 1.0
CD B:GLN192 3.4 21.1 1.0
NE2 B:GLN192 3.7 21.1 1.0
N B:ALA1 3.8 17.6 1.0
O B:HOH439 4.0 19.9 1.0
CB B:ASP145 4.2 20.0 1.0
NH1 B:ARG107 4.3 20.4 1.0
CG B:GLU104 4.4 18.1 1.0
CH3 B:ACE-1 4.4 17.2 1.0
O B:HOH433 4.5 21.4 1.0
OG B:SER148 4.6 18.4 1.0
OD1 B:ASP189 4.7 21.0 1.0
CG B:GLN192 4.7 21.7 1.0
CB B:SER148 4.8 18.4 1.0
OD2 B:ASP145 4.9 20.5 1.0
CD B:ARG107 4.9 19.1 1.0
N B:ASP145 4.9 20.3 1.0
O B:THR143 4.9 22.6 1.0
CB B:GLN192 5.0 21.9 1.0

Zinc binding site 4 out of 4 in 6btq

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


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of BMP1 Complexed with A Hydroxamate - Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn304

b:17.3
occ:1.00
NE2 B:HIS93 2.0 16.6 1.0
NE2 B:HIS103 2.1 17.1 1.0
NE2 B:HIS97 2.1 15.8 1.0
O B:HOH408 2.1 34.0 1.0
O B:HOH546 2.3 33.8 1.0
CD2 B:HIS93 3.0 16.8 1.0
CE1 B:HIS103 3.0 17.2 1.0
CD2 B:HIS103 3.0 16.9 1.0
O B:HOH488 3.1 36.8 1.0
CE1 B:HIS93 3.1 16.8 1.0
CD2 B:HIS97 3.1 15.9 1.0
CE1 B:HIS97 3.1 15.9 1.0
ND1 B:HIS103 4.1 16.9 1.0
ND1 B:HIS93 4.1 16.9 1.0
CG B:HIS103 4.2 16.9 1.0
CG B:HIS93 4.2 16.9 1.0
ND1 B:HIS97 4.2 15.6 1.0
CG B:HIS97 4.2 15.7 1.0
O B:HOH531 4.3 33.0 1.0
OE2 B:GLU94 4.4 29.1 1.0
O B:HOH430 4.4 28.5 1.0
CE B:MET150 4.7 16.1 1.0
O B:HOH405 4.8 38.4 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 11:33:17 2020

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