Tungsten in PDB 1kpe: Pkci-Transition State Analog

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

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 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 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

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