Zinc in PDB 1bav: Carboxypeptidase A Complexed with 2-Benzyl-3-Iodo-Propanoic Acid (Bip)

All present enzymatic activity of Carboxypeptidase A Complexed with 2-Benzyl-3-Iodo-Propanoic Acid (Bip):
3.4.17.1;

The structure of Carboxypeptidase A Complexed with 2-Benzyl-3-Iodo-Propanoic Acid (Bip), PDB code: 1bav was solved by P.Martin, B.Edwards, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	105.700, 60.500, 91.800, 90.00, 97.20, 90.00
R / Rfree (%)	17.2 / 21.3

The binding sites of Zinc atom in the Carboxypeptidase A Complexed with 2-Benzyl-3-Iodo-Propanoic Acid (Bip) (pdb code 1bav). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Carboxypeptidase A Complexed with 2-Benzyl-3-Iodo-Propanoic Acid (Bip), PDB code: 1bav:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Carboxypeptidase A Complexed with 2-Benzyl-3-Iodo-Propanoic Acid (Bip)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carboxypeptidase A Complexed with 2-Benzyl-3-Iodo-Propanoic Acid (Bip) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn310 b:8.9 occ:1.00 O A:HOH398 2.1 1.1 1.0 ND1 A:HIS69 2.2 2.0 1.0 OE2 A:GLU72 2.2 9.2 1.0 OE1 A:GLU72 2.4 9.0 1.0 ND1 A:HIS196 2.5 16.0 1.0 CD A:GLU72 2.6 9.8 1.0 CE1 A:HIS69 3.1 2.5 1.0 CG A:HIS69 3.1 2.0 1.0 CG A:HIS196 3.2 14.6 1.0 CB A:HIS196 3.3 10.2 1.0 CB A:HIS69 3.5 2.1 1.0 CE1 A:HIS196 3.5 18.8 1.0 O A:SER197 4.0 4.2 1.0 O2 A:BIP311 4.0 9.3 1.0 O A:HOH396 4.1 4.5 1.0 CG A:GLU72 4.1 6.5 1.0 NE2 A:HIS69 4.2 2.0 1.0 CD2 A:HIS69 4.2 2.0 1.0 O A:HOH412 4.3 26.2 1.0 CA A:HIS196 4.3 5.9 1.0 C3 A:BIP311 4.3 11.0 1.0 CD2 A:HIS196 4.3 16.2 1.0 N A:SER197 4.4 4.3 1.0 NE2 A:HIS196 4.5 15.8 1.0 C1 A:BIP311 4.5 8.0 1.0 OE1 A:GLU270 4.5 11.6 1.0 NH2 A:ARG127 4.6 24.2 1.0 CA A:HIS69 4.8 2.6 1.0 C2 A:BIP311 4.9 8.1 1.0 C A:HIS196 4.9 4.3 1.0 N A:HIS69 5.0 2.7 1.0

Zinc binding site 2 out of 4 in the Carboxypeptidase A Complexed with 2-Benzyl-3-Iodo-Propanoic Acid (Bip)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Carboxypeptidase A Complexed with 2-Benzyl-3-Iodo-Propanoic Acid (Bip) within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn310 b:12.1 occ:1.00 O B:HOH379 1.8 10.1 1.0 OE2 B:GLU72 2.2 4.4 1.0 ND1 B:HIS196 2.3 2.0 1.0 OE1 B:GLU72 2.4 7.4 1.0 CD B:GLU72 2.6 8.5 1.0 ND1 B:HIS69 2.7 15.0 1.0 CE1 B:HIS196 3.2 2.0 1.0 CB B:HIS69 3.3 10.3 1.0 CG B:HIS196 3.3 4.6 1.0 CG B:HIS69 3.3 12.8 1.0 O2 B:BIP311 3.5 22.7 1.0 CB B:HIS196 3.6 5.4 1.0 O B:SER197 3.7 11.2 1.0 O B:HOH377 3.8 19.5 1.0 CE1 B:HIS69 3.8 16.3 1.0 O B:HOH361 4.1 15.5 1.0 C1 B:BIP311 4.1 14.5 1.0 CG B:GLU72 4.1 4.3 1.0 C3 B:BIP311 4.3 12.8 1.0 NE2 B:HIS196 4.3 2.0 1.0 NH2 B:ARG127 4.4 23.3 1.0 CD2 B:HIS196 4.4 2.0 1.0 CA B:HIS196 4.4 6.7 1.0 OE1 B:GLU270 4.5 8.6 1.0 N B:SER197 4.5 8.3 1.0 CD2 B:HIS69 4.6 15.0 1.0 O1 B:BIP311 4.6 14.1 1.0 C2 B:BIP311 4.6 14.2 1.0 CA B:HIS69 4.7 6.2 1.0 NE2 B:HIS69 4.8 15.4 1.0 C B:SER197 4.9 10.8 1.0 N B:HIS69 4.9 3.4 1.0

Zinc binding site 3 out of 4 in the Carboxypeptidase A Complexed with 2-Benzyl-3-Iodo-Propanoic Acid (Bip)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Carboxypeptidase A Complexed with 2-Benzyl-3-Iodo-Propanoic Acid (Bip) within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn310 b:6.9 occ:1.00 O C:HOH391 2.0 2.3 1.0 ND1 C:HIS196 2.1 4.7 1.0 OE2 C:GLU72 2.1 7.8 1.0 ND1 C:HIS69 2.2 6.1 1.0 OE1 C:GLU72 2.5 9.7 1.0 CD C:GLU72 2.7 8.4 1.0 CG C:HIS196 3.1 4.4 1.0 CE1 C:HIS69 3.1 5.5 1.0 CE1 C:HIS196 3.1 4.1 1.0 CG C:HIS69 3.1 6.3 1.0 CB C:HIS196 3.3 4.3 1.0 CB C:HIS69 3.4 5.9 1.0 O2 C:BIP311 3.4 36.3 1.0 O C:SER197 3.9 5.0 1.0 O C:HOH384 4.1 10.8 1.0 CG C:GLU72 4.1 4.5 1.0 NE2 C:HIS69 4.1 6.3 1.0 NE2 C:HIS196 4.2 4.4 1.0 CD2 C:HIS196 4.2 2.5 1.0 C3 C:BIP311 4.2 30.9 1.0 CD2 C:HIS69 4.2 4.3 1.0 C1 C:BIP311 4.2 35.4 1.0 O C:HOH400 4.2 6.8 1.0 CA C:HIS196 4.3 4.5 1.0 N C:SER197 4.5 4.7 1.0 OE1 C:GLU270 4.6 25.5 1.0 NH2 C:ARG127 4.7 23.3 1.0 C2 C:BIP311 4.8 32.5 1.0 CA C:HIS69 4.8 5.1 1.0 O1 C:BIP311 4.9 37.4 1.0 C C:HIS196 5.0 4.9 1.0

Zinc binding site 4 out of 4 in the Carboxypeptidase A Complexed with 2-Benzyl-3-Iodo-Propanoic Acid (Bip)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Carboxypeptidase A Complexed with 2-Benzyl-3-Iodo-Propanoic Acid (Bip) within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn310 b:12.8 occ:1.00 O D:HOH368 1.9 12.9 1.0 ND1 D:HIS196 2.2 5.5 1.0 ND1 D:HIS69 2.2 5.1 1.0 OE1 D:GLU72 2.4 5.0 1.0 OE2 D:GLU72 2.4 4.3 1.0 CD D:GLU72 2.7 5.8 1.0 CE1 D:HIS196 3.1 6.6 1.0 CG D:HIS196 3.1 6.1 1.0 CG D:HIS69 3.1 5.5 1.0 CE1 D:HIS69 3.2 4.3 1.0 CB D:HIS69 3.4 6.0 1.0 CB D:HIS196 3.5 6.0 1.0 O D:HOH371 3.9 3.9 1.0 O D:SER197 4.0 9.3 1.0 O1 D:BIP311 4.2 8.3 1.0 NE2 D:HIS196 4.2 3.0 1.0 CG D:GLU72 4.2 5.0 1.0 CD2 D:HIS196 4.2 7.0 1.0 C3 D:BIP311 4.3 8.0 1.0 CD2 D:HIS69 4.3 4.7 1.0 NE2 D:HIS69 4.3 3.0 1.0 CA D:HIS196 4.4 5.8 1.0 O D:HOH353 4.4 18.0 1.0 C1 D:BIP311 4.5 11.7 1.0 OE1 D:GLU270 4.5 5.7 1.0 N D:SER197 4.6 6.7 1.0 CA D:HIS69 4.8 4.7 1.0 C2 D:BIP311 4.9 8.6 1.0 O D:HOH372 4.9 40.2 1.0 NH2 D:ARG127 4.9 27.5 1.0

I.Massova, P.Martin, S.Demel, Y.Tanaka, B.Edwards, S.Mobashery. Crystallographic and Computational Insight on the Mechanism of Zinc-Ion-Dependent Inactivation of Carboxypeptidase A By 2-Benzyl-3-Iodopropanoate. J.Am.Chem.Soc. V. 118 12479 1996.
ISSN: ISSN 0002-7863