Iodine in PDB 5cw1: Proteinase K Complexed with 4-Iodopyrazole

All present enzymatic activity of Proteinase K Complexed with 4-Iodopyrazole:
3.4.21.64;

The structure of Proteinase K Complexed with 4-Iodopyrazole, PDB code: 5cw1 was solved by J.D.Bauman, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 1.45
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	68.017, 68.017, 102.045, 90.00, 90.00, 90.00
R / Rfree (%)	13.1 / 15.3

The binding sites of Iodine atom in the Proteinase K Complexed with 4-Iodopyrazole (pdb code 5cw1). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 5 binding sites of Iodine where determined in the Proteinase K Complexed with 4-Iodopyrazole, PDB code: 5cw1:
Jump to Iodine binding site number: 1; 2; 3; 4; 5;

Iodine binding site 1 out of 5 in the Proteinase K Complexed with 4-Iodopyrazole


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Proteinase K Complexed with 4-Iodopyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:I303 b:23.5 occ:1.00 I4 A:PYZ303 0.0 23.5 1.0 C4 A:PYZ303 2.1 23.5 1.0 HG A:SER224 2.8 13.2 1.0 C3 A:PYZ303 3.1 23.1 1.0 C5 A:PYZ303 3.1 22.8 1.0 OG A:SER224 3.3 11.0 1.0 HB3 A:ALA158 3.3 11.0 1.0 HA A:LEU133 3.3 13.5 1.0 H5 A:PYZ303 3.4 27.3 1.0 H3 A:PYZ303 3.4 27.7 1.0 HB1 A:ALA158 3.5 11.0 1.0 HD21 A:ASN161 3.7 17.7 1.0 O A:HOH493 3.7 29.5 1.0 CB A:ALA158 3.8 9.1 1.0 N A:LEU133 3.8 10.3 1.0 C A:SER132 3.8 9.9 1.0 O A:SER132 3.9 10.3 1.0 CA A:LEU133 3.9 11.2 1.0 HB2 A:ALA158 3.9 11.0 1.0 HA2 A:GLY160 4.0 11.4 1.0 O A:HOH565 4.1 17.4 1.0 HG1 A:THR223 4.1 11.3 1.0 H A:LEU133 4.1 12.3 1.0 OG1 A:THR223 4.1 9.4 1.0 C A:LEU133 4.2 11.7 1.0 ND2 A:ASN161 4.2 14.7 1.0 O2 A:SO4301 4.2 19.8 1.0 H A:SER224 4.2 11.2 1.0 HA A:SER132 4.3 11.3 1.0 N2 A:PYZ303 4.3 23.1 1.0 N1 A:PYZ303 4.3 22.9 1.0 HA A:SER224 4.3 11.6 1.0 HD22 A:ASN161 4.4 17.7 1.0 N A:SER224 4.5 9.3 1.0 CB A:SER224 4.5 10.5 1.0 HB3 A:SER132 4.5 11.1 1.0 O A:LEU133 4.5 11.9 1.0 N A:GLY134 4.6 12.3 1.0 CA A:SER132 4.6 9.4 1.0 O A:HOH684 4.6 21.1 1.0 H A:GLY134 4.7 14.7 1.0 CA A:SER224 4.7 9.7 1.0 H A:GLY160 4.7 11.5 1.0 O3 A:SO4301 4.8 22.5 1.0 CG A:ASN161 4.9 12.6 1.0 CA A:GLY160 4.9 9.5 1.0 O A:HOH685 4.9 35.5 1.0 HB2 A:SER224 5.0 12.6 1.0

Iodine binding site 2 out of 5 in the Proteinase K Complexed with 4-Iodopyrazole


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Proteinase K Complexed with 4-Iodopyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:I304 b:33.6 occ:1.00 I4 A:PYZ304 0.0 33.6 1.0 C4 A:PYZ304 2.2 33.2 1.0 HG1 A:THR179 2.2 11.8 1.0 O A:VAL177 2.7 10.8 1.0 OD2 A:ASP200 2.8 12.5 1.0 OG1 A:THR179 2.8 9.8 1.0 O A:GLU174 2.8 12.4 1.0 HG22 A:VAL198 2.9 19.6 1.0 O A:VAL198 3.1 12.7 1.0 C3 A:PYZ304 3.2 33.0 1.0 HA A:PRO175 3.2 15.6 1.0 C5 A:PYZ304 3.3 33.4 1.0 HB A:THR179 3.3 11.5 1.0 H A:THR179 3.3 11.3 1.0 H3 A:PYZ304 3.5 39.6 1.0 HG23 A:VAL198 3.5 19.6 1.0 H5 A:PYZ304 3.6 40.1 1.0 CB A:THR179 3.6 9.6 1.0 O A:PRO175 3.6 13.0 1.0 CG2 A:VAL198 3.6 16.3 1.0 CG A:ASP200 3.8 12.8 1.0 C A:VAL177 3.8 10.4 1.0 N A:THR179 3.9 9.4 1.0 C A:GLU174 3.9 12.2 1.0 CA A:PRO175 3.9 13.0 1.0 C A:PRO175 3.9 12.5 1.0 H A:VAL177 3.9 12.7 1.0 O A:HOH538 4.0 14.2 1.0 HG23 A:VAL177 4.0 12.8 1.0 O A:ALA172 4.0 10.3 1.0 HG21 A:VAL198 4.1 19.6 1.0 OD1 A:ASP200 4.1 14.1 1.0 C A:VAL198 4.2 12.4 1.0 HA A:CYS178 4.2 12.4 1.0 HG22 A:VAL177 4.3 12.8 1.0 CA A:THR179 4.4 9.2 1.0 N A:PRO175 4.4 13.1 1.0 N2 A:PYZ304 4.4 33.9 1.0 N A:VAL177 4.4 10.6 1.0 N1 A:PYZ304 4.5 34.0 1.0 HA A:VAL198 4.6 15.9 1.0 CG2 A:VAL177 4.6 10.7 1.0 C A:CYS178 4.6 10.0 1.0 N A:CYS178 4.7 10.1 1.0 CA A:VAL177 4.7 10.4 1.0 CA A:CYS178 4.7 10.4 1.0 HG21 A:THR179 4.8 11.9 1.0 CB A:VAL198 4.8 14.6 1.0 CA A:VAL198 4.8 13.3 1.0 N A:SER176 4.8 11.7 1.0 CG2 A:THR179 4.8 9.9 1.0 O A:HOH489 4.9 17.0 1.0 HA A:THR179 4.9 11.1 1.0 HA A:LEU199 4.9 13.4 1.0

Iodine binding site 3 out of 5 in the Proteinase K Complexed with 4-Iodopyrazole


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Proteinase K Complexed with 4-Iodopyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:I305 b:38.0 occ:1.00 I4 A:PYZ305 0.0 38.0 1.0 C4 A:PYZ305 2.0 36.0 1.0 HD13 A:ILE107 2.8 17.4 1.0 C3 A:PYZ305 3.0 35.0 1.0 C5 A:PYZ305 3.1 35.3 1.0 HA2 A:GLY134 3.2 15.7 1.0 HD12 A:ILE107 3.3 17.4 1.0 HD13 A:LEU133 3.3 17.1 1.0 HG21 A:ILE107 3.3 15.9 1.0 H5 A:PYZ305 3.4 42.4 1.0 H3 A:PYZ305 3.4 42.0 1.0 HG11 A:VAL141 3.4 13.2 1.0 CD1 A:ILE107 3.5 14.5 1.0 HG21 A:VAL141 3.7 13.9 1.0 HD3 A:PRO171 3.8 12.9 1.0 CA A:GLY134 3.9 13.0 1.0 C A:GLY134 4.0 13.6 1.0 O A:SER170 4.0 11.5 1.0 HD12 A:LEU133 4.0 17.1 1.0 CD1 A:LEU133 4.1 14.3 1.0 N A:GLY135 4.1 13.0 1.0 H A:GLY135 4.1 15.6 1.0 HD11 A:ILE107 4.1 17.4 1.0 O A:HOH688 4.2 40.6 1.0 HG13 A:VAL141 4.2 13.2 1.0 N2 A:PYZ305 4.2 34.9 1.0 HA A:TYR104 4.2 19.0 1.0 CG2 A:ILE107 4.2 13.2 1.0 HB A:ILE107 4.2 15.4 1.0 N1 A:PYZ305 4.2 35.0 1.0 CG1 A:VAL141 4.2 11.0 1.0 HD11 A:LEU133 4.3 17.1 1.0 HA3 A:GLY135 4.4 15.1 1.0 HG22 A:VAL141 4.4 13.9 1.0 N A:GLY134 4.4 12.3 1.0 CG2 A:VAL141 4.5 11.6 1.0 O A:GLY134 4.5 14.7 1.0 H A:GLY134 4.5 14.7 1.0 CB A:ILE107 4.6 12.8 1.0 CG1 A:ILE107 4.6 13.8 1.0 HG22 A:ILE107 4.6 15.9 1.0 HD2 A:PRO171 4.6 12.9 1.0 CD A:PRO171 4.6 10.8 1.0 HB2 A:TYR104 4.6 24.1 1.0 HA3 A:GLY134 4.7 15.7 1.0 CA A:GLY135 4.8 12.6 1.0 HG23 A:ILE107 4.9 15.9 1.0 C A:SER170 4.9 11.0 1.0 HB3 A:TYR104 4.9 24.1 1.0 HB2 A:LEU133 4.9 14.8 1.0 HG12 A:VAL141 5.0 13.2 1.0 CB A:VAL141 5.0 11.2 1.0

Iodine binding site 4 out of 5 in the Proteinase K Complexed with 4-Iodopyrazole


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Proteinase K Complexed with 4-Iodopyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:I306 b:69.7 occ:1.00 O A:HOH476 2.8 29.4 1.0 O A:HOH783 3.1 34.1 1.0 HD1 A:TYR186 3.2 18.4 1.0 HG2 A:PRO18 3.4 13.7 1.0 HB2 A:PRO18 3.5 13.6 1.0 HA3 A:GLY19 3.7 13.5 1.0 O A:HOH767 3.9 37.5 1.0 O A:HOH566 4.0 19.8 1.0 HE1 A:TYR186 4.0 20.1 1.0 CD1 A:TYR186 4.0 15.3 1.0 HA A:TYR186 4.1 12.8 1.0 CG A:PRO18 4.1 11.4 1.0 HA2 A:GLY19 4.1 13.5 1.0 CB A:PRO18 4.2 11.3 1.0 CA A:GLY19 4.3 11.2 1.0 HG3 A:PRO18 4.3 13.7 1.0 N A:GLY19 4.4 11.0 1.0 CE1 A:TYR186 4.4 16.8 1.0 C A:PRO18 4.4 11.1 1.0 O A:PRO18 4.6 11.3 1.0 H A:GLY19 4.7 13.2 1.0 O A:ARG185 4.8 11.3 1.0 HB3 A:PRO18 5.0 13.6 1.0

Iodine binding site 5 out of 5 in the Proteinase K Complexed with 4-Iodopyrazole


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Proteinase K Complexed with 4-Iodopyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:I307 b:85.9 occ:0.40 O A:HOH642 3.1 24.8 1.0 HG2 A:ARG147 3.3 13.2 1.0 O A:HOH742 3.3 29.0 1.0 HA A:ARG147 3.6 11.9 1.0 CG A:ARG147 4.1 11.0 1.0 HB2 A:SER150 4.1 13.7 1.0 HG3 A:ARG147 4.1 13.2 1.0 HB3 A:SER150 4.2 13.7 1.0 CA A:ARG147 4.4 9.9 1.0 CB A:SER150 4.5 11.4 1.0 O A:HOH727 4.5 35.3 1.0 OG A:SER150 4.5 11.9 1.0 HB1 A:ALA146 4.6 11.9 1.0 N A:ARG147 4.6 9.8 1.0 HB3 A:ALA146 4.7 11.9 1.0 O A:HOH780 4.7 28.5 1.0 O A:ALA146 4.8 10.1 1.0 C A:ALA146 4.8 9.8 1.0 CB A:ARG147 4.8 10.3 1.0 H A:ARG147 4.9 11.7 1.0

J.D.Bauman, J.J.E.K.Harrison, E.Arnold. Rapid Experimental Sad Phasing and Hot Spot Identification with Halogenated Fragments Iucrj V. 3 51 2016.
ISSN: ESSN 2052-2525
DOI: 10.1107/S2052252515021259