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Calcium in PDB 3bmw: Cyclodextrin Glycosyl Transferase From Thermoanerobacterium Thermosulfurigenes EM1 Mutant S77P Complexed with A Maltoheptaose Inhibitor

Enzymatic activity of Cyclodextrin Glycosyl Transferase From Thermoanerobacterium Thermosulfurigenes EM1 Mutant S77P Complexed with A Maltoheptaose Inhibitor

All present enzymatic activity of Cyclodextrin Glycosyl Transferase From Thermoanerobacterium Thermosulfurigenes EM1 Mutant S77P Complexed with A Maltoheptaose Inhibitor:
2.4.1.19;

Protein crystallography data

The structure of Cyclodextrin Glycosyl Transferase From Thermoanerobacterium Thermosulfurigenes EM1 Mutant S77P Complexed with A Maltoheptaose Inhibitor, PDB code: 3bmw was solved by H.J.Rozeboom, N.Van Oosterwijk, B.W.Dijkstra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.48 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 73.791, 96.582, 115.241, 90.00, 90.00, 90.00
R / Rfree (%) 14.4 / 16.5

Other elements in 3bmw:

The structure of Cyclodextrin Glycosyl Transferase From Thermoanerobacterium Thermosulfurigenes EM1 Mutant S77P Complexed with A Maltoheptaose Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Cyclodextrin Glycosyl Transferase From Thermoanerobacterium Thermosulfurigenes EM1 Mutant S77P Complexed with A Maltoheptaose Inhibitor (pdb code 3bmw). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Cyclodextrin Glycosyl Transferase From Thermoanerobacterium Thermosulfurigenes EM1 Mutant S77P Complexed with A Maltoheptaose Inhibitor, PDB code: 3bmw:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 3bmw

Go back to Calcium Binding Sites List in 3bmw
Calcium binding site 1 out of 2 in the Cyclodextrin Glycosyl Transferase From Thermoanerobacterium Thermosulfurigenes EM1 Mutant S77P Complexed with A Maltoheptaose Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Cyclodextrin Glycosyl Transferase From Thermoanerobacterium Thermosulfurigenes EM1 Mutant S77P Complexed with A Maltoheptaose Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca698

b:10.7
occ:1.00
 O A:HIS234 2.3 7.5 1.0
OD1 A:ASN140 2.4 5.8 1.0
O A:HOH808 2.5 12.0 1.0
O A:ILE191 2.5 6.6 1.0
OD2 A:ASP200 2.5 5.9 1.0
O A:HOH734 2.5 9.8 1.0
O A:HOH834 2.5 12.1 1.0
OD1 A:ASP200 2.5 6.7 1.0
CG A:ASP200 2.9 6.5 1.0
CG A:ASN140 3.5 6.1 1.0
C A:HIS234 3.5 7.1 1.0
C A:ILE191 3.6 6.4 1.0
ND2 A:ASN140 4.0 6.2 1.0
CA A:ILE191 4.3 6.3 1.0
O A:ASN140 4.3 6.7 1.0
CB A:HIS234 4.4 7.1 1.0
CB A:ASP200 4.4 6.8 1.0
N A:MET235 4.4 6.7 1.0
O A:ARG193 4.5 7.6 1.0
CG A:MET235 4.5 7.1 1.0
CA A:HIS234 4.5 7.0 1.0
CA A:MET235 4.5 6.8 1.0
O A:GLY190 4.6 5.5 1.0
ND1 A:HIS177 4.6 7.4 1.0
N A:TYR192 4.7 6.3 1.0
O A:LEU201 4.7 6.7 1.0
CB A:ASN140 4.7 6.5 1.0
O A:HOH1307 4.8 14.6 1.0
CE1 A:HIS177 4.8 7.3 1.0
CG2 A:ILE191 4.8 6.3 1.0
OE1 A:GLN203 5.0 7.3 1.0
NE2 A:GLN203 5.0 6.4 1.0

Calcium binding site 2 out of 2 in 3bmw

Go back to Calcium Binding Sites List in 3bmw
Calcium binding site 2 out of 2 in the Cyclodextrin Glycosyl Transferase From Thermoanerobacterium Thermosulfurigenes EM1 Mutant S77P Complexed with A Maltoheptaose Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Cyclodextrin Glycosyl Transferase From Thermoanerobacterium Thermosulfurigenes EM1 Mutant S77P Complexed with A Maltoheptaose Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca699

b:11.5
occ:1.00
 OD1 A:ASN33 2.3 9.8 1.0
OD2 A:ASP53 2.3 9.2 1.0
OD1 A:ASN32 2.3 9.9 1.0
O A:GLY51 2.4 6.3 1.0
OD1 A:ASP27 2.4 6.6 1.0
O A:HOH857 2.5 12.8 1.0
O A:ASN29 2.5 7.2 1.0
CG A:ASP53 3.4 6.9 1.0
CG A:ASN32 3.4 8.9 1.0
CG A:ASP27 3.4 7.1 1.0
CG A:ASN33 3.5 8.2 1.0
C A:GLY51 3.5 6.4 1.0
C A:ASN29 3.6 8.0 1.0
CB A:ASP53 3.9 6.1 1.0
ND2 A:ASN32 3.9 10.2 1.0
CA A:GLY51 4.0 6.2 1.0
OD2 A:ASP27 4.1 7.4 1.0
N A:ASN33 4.1 7.8 1.0
N A:ASN29 4.2 8.0 1.0
ND2 A:ASN33 4.2 8.3 1.0
O A:TYR112 4.3 6.6 1.0
CA A:ASN33 4.4 7.9 1.0
CA A:ASN29 4.4 8.2 1.0
OD1 A:ASP53 4.4 6.8 1.0
CB A:ASP27 4.4 7.3 1.0
N A:THR30 4.4 8.0 1.0
CA A:THR30 4.5 8.3 1.0
CA A:ASP27 4.5 7.0 1.0
C A:ASN32 4.5 7.9 1.0
CB A:ASN33 4.5 7.9 1.0
N A:GLY52 4.7 6.0 1.0
CB A:ASN32 4.7 8.1 1.0
C A:GLY52 4.8 6.0 1.0
C A:ASP27 4.8 7.4 1.0
N A:GLY28 4.8 7.3 1.0
N A:ASP53 4.8 6.2 1.0
O A:HOH818 4.8 11.7 1.0
C A:THR30 4.9 8.1 1.0
CA A:ASN32 4.9 7.9 1.0
CB A:ASN29 4.9 8.9 1.0
N A:ASN32 4.9 7.5 1.0
O A:ASN32 5.0 8.1 1.0
O A:THR30 5.0 8.5 1.0
O A:GLY52 5.0 6.2 1.0

Reference:

R.M.Kelly, H.Leemhuis, H.J.Rozeboom, N.Van Oosterwijk, B.W.Dijkstra, L.Dijkhuizen. Elimination of Competing Hydrolysis and Coupling Side Reactions of A Cyclodextrin Glucanotransferase By Directed Evolution. Biochem.J. V. 413 517 2008.
ISSN: ISSN 0264-6021
PubMed: 18422488
DOI: 10.1042/BJ20080353
Page generated: Sat Jul 13 08:20:24 2024

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