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Tungsten in PDB 1kpe: Pkci-Transition State Analog

Protein crystallography data

The structure of Pkci-Transition State Analog, PDB code: 1kpe was solved by C.D.Lima, M.G.Klein, W.A.Hendrickson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.200, 77.800, 80.800, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 22.3

Tungsten Binding Sites:

The binding sites of Tungsten atom in the Pkci-Transition State Analog (pdb code 1kpe). This binding sites where shown within 5.0 Angstroms radius around Tungsten atom.
In total 2 binding sites of Tungsten where determined in the Pkci-Transition State Analog, PDB code: 1kpe:
Jump to Tungsten binding site number: 1; 2;

Tungsten binding site 1 out of 2 in 1kpe

Go back to Tungsten Binding Sites List in 1kpe
Tungsten binding site 1 out of 2 in the Pkci-Transition State Analog


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 1 of Pkci-Transition State Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
B:W127

b:87.8
occ:0.54
WB B:ADW127 0.0 87.8 0.5
O1B B:ADW127 1.7 82.4 0.5
O3B B:ADW127 1.7 82.2 0.5
O2B B:ADW127 1.7 81.7 0.5
O3A B:ADW127 1.8 68.7 0.5
OG B:SER107 3.2 38.2 1.0
O B:GLY105 3.3 26.9 1.0
WA B:ADW127 3.8 58.5 0.5
O5' B:ADW127 3.9 52.2 1.0
O2A B:ADW127 4.1 53.4 0.5
O B:HOH197 4.3 61.5 1.0
CE2 A:TRP123 4.4 19.7 1.0
CD2 A:TRP123 4.4 19.4 1.0
CB B:SER107 4.5 31.8 1.0
NE1 A:TRP123 4.5 20.8 1.0
CG A:TRP123 4.5 18.9 1.0
C B:GLY105 4.5 27.1 1.0
C5' B:ADW127 4.5 38.9 1.0
CD1 A:TRP123 4.6 20.6 1.0
ND2 B:ASN99 4.6 18.5 1.0
C3' B:ADW127 4.6 28.5 1.0
O1A B:ADW127 4.6 54.6 0.5
N B:SER107 4.8 29.1 1.0
CZ2 A:TRP123 4.8 17.9 1.0
CE3 A:TRP123 4.8 18.0 1.0
O B:HOH154 4.9 50.6 1.0

Tungsten binding site 2 out of 2 in 1kpe

Go back to Tungsten Binding Sites List in 1kpe
Tungsten binding site 2 out of 2 in the Pkci-Transition State Analog


Mono view


Stereo pair view

A full contact list of Tungsten with other atoms in the W binding site number 2 of Pkci-Transition State Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
B:W127

b:58.5
occ:0.50
WA B:ADW127 0.0 58.5 0.5
O1A B:ADW127 1.7 54.6 0.5
O2A B:ADW127 1.7 53.4 0.5
O5' B:ADW127 1.7 52.2 1.0
O3A B:ADW127 2.1 68.7 0.5
NE2 B:HIS112 2.5 45.7 1.0
C5' B:ADW127 2.8 38.9 1.0
CE1 B:HIS112 3.3 38.0 1.0
OG B:SER107 3.6 38.2 1.0
CD2 B:HIS112 3.6 36.8 1.0
N B:SER107 3.7 29.1 1.0
NE2 B:HIS114 3.7 12.0 1.0
C4' B:ADW127 3.8 33.2 1.0
WB B:ADW127 3.8 87.8 0.5
O B:GLY105 4.0 26.9 1.0
ND2 B:ASN99 4.2 18.5 1.0
CA B:GLN106 4.2 27.4 1.0
N B:VAL108 4.3 25.7 1.0
O1B B:ADW127 4.3 82.4 0.5
CE1 B:HIS114 4.3 12.1 1.0
C B:GLN106 4.4 29.1 1.0
C3' B:ADW127 4.5 28.5 1.0
O B:HOH128 4.5 20.4 1.0
ND1 B:HIS112 4.5 33.8 1.0
CA B:SER107 4.6 30.0 1.0
CG B:HIS112 4.7 32.1 1.0
CB B:SER107 4.7 31.8 1.0
CB B:ASN99 4.8 15.9 1.0
O3B B:ADW127 4.8 82.2 0.5
CD2 B:HIS114 4.8 10.4 1.0
CG B:GLN106 4.8 27.1 1.0
O4' B:ADW127 4.8 30.9 1.0
O2B B:ADW127 4.9 81.7 0.5
CG2 B:VAL108 4.9 18.0 1.0
C B:GLY105 4.9 27.1 1.0
CG B:ASN99 5.0 15.2 1.0
C B:SER107 5.0 28.8 1.0

Reference:

C.D.Lima, M.G.Klein, W.A.Hendrickson. Structure-Based Analysis of Catalysis and Substrate Definition in the Hit Protein Family. Science V. 278 286 1997.
ISSN: ISSN 0036-8075
PubMed: 9323207
DOI: 10.1126/SCIENCE.278.5336.286
Page generated: Thu Oct 29 07:06:42 2020

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