Gallium in PDB 6gr0: Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin

The structure of Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin, PDB code: 6gr0 was solved by A.Skerra, A.Eichinger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.75 / 2.50
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	95.336, 112.170, 124.849, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 20.9

The binding sites of Gallium atom in the Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin (pdb code 6gr0). This binding sites where shown within 5.0 Angstroms radius around Gallium atom.
In total 7 binding sites of Gallium where determined in the Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin, PDB code: 6gr0:
Jump to Gallium binding site number: 1; 2; 3; 4; 5; 6; 7;

Gallium binding site 1 out of 7 in the Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin


Mono view


Stereo pair view

A full contact list of Gallium with other atoms in the Ga binding site number 1 of Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ga202 b:34.1 occ:1.00 OBX A:F8W201 1.8 28.9 1.0 OBY A:F8W201 1.8 42.0 1.0 CBW A:F8W201 1.9 39.9 1.0 OBV A:F8W201 2.1 29.2 1.0 OAH A:F8W201 2.1 28.3 1.0 OBU A:F8W201 2.2 28.1 1.0 OAG A:F8W201 2.2 29.9 1.0 CAE A:F8W201 3.0 32.2 1.0 CBR A:F8W201 3.0 31.1 1.0 CBS A:F8W201 3.0 33.5 1.0 CAF A:F8W201 3.0 35.2 1.0 CAW A:F8W201 3.3 40.9 1.0 O A:HOH337 3.7 20.3 1.0 CAV A:F8W201 3.8 35.0 1.0 OAY A:F8W201 3.9 34.4 1.0 NZ A:LYS81 4.0 32.2 1.0 NBB A:F8W201 4.1 38.2 1.0 NAT A:F8W201 4.3 33.2 1.0 CAZ A:F8W201 4.3 41.2 1.0 CAD A:F8W201 4.3 33.3 1.0 O A:HOH315 4.3 33.0 1.0 NH2 A:ARG100 4.3 38.6 1.0 CBQ A:F8W201 4.3 30.3 1.0 CBT A:F8W201 4.3 36.6 1.0 CAA A:F8W201 4.4 32.1 1.0 O A:HOH331 4.4 24.0 1.0 CAU A:F8W201 4.5 34.9 1.0 OH A:TYR106 4.6 29.9 1.0 O A:HOH342 4.6 35.1 1.0 CBA A:F8W201 4.6 41.7 1.0 CE A:LYS81 4.6 32.5 1.0 CD A:LYS81 4.7 31.8 1.0 ND2 A:ASN68 4.7 27.2 1.0

Gallium binding site 2 out of 7 in the Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin


Mono view


Stereo pair view

A full contact list of Gallium with other atoms in the Ga binding site number 2 of Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ga202 b:26.4 occ:1.00 OBX B:F8W201 1.7 33.0 1.0 CBW B:F8W201 1.9 35.0 1.0 OBY B:F8W201 2.0 26.8 1.0 OAH B:F8W201 2.1 21.5 1.0 OBV B:F8W201 2.1 24.8 1.0 OBU B:F8W201 2.1 21.5 1.0 OAG B:F8W201 2.2 20.1 1.0 CAE B:F8W201 2.9 21.3 1.0 CAF B:F8W201 2.9 23.6 1.0 CBS B:F8W201 2.9 24.8 1.0 CBR B:F8W201 2.9 23.5 1.0 CAW B:F8W201 3.4 33.9 1.0 O B:HOH339 3.7 21.1 1.0 CAV B:F8W201 3.9 31.9 1.0 OAY B:F8W201 3.9 24.5 1.0 NZ B:LYS81 4.0 22.1 1.0 NBB B:F8W201 4.0 31.4 1.0 NAT B:F8W201 4.2 31.5 1.0 O B:HOH328 4.2 29.1 1.0 CAD B:F8W201 4.2 23.6 1.0 CAZ B:F8W201 4.2 31.6 1.0 CAA B:F8W201 4.3 23.0 1.0 O B:HOH334 4.3 30.5 1.0 CBT B:F8W201 4.3 25.5 1.0 CBQ B:F8W201 4.3 22.1 1.0 NH2 B:ARG100 4.4 24.8 1.0 CAU B:F8W201 4.4 32.3 1.0 OH B:TYR106 4.6 22.0 1.0 ND2 B:ASN68 4.6 24.1 1.0 CBA B:F8W201 4.6 31.9 1.0 CE B:LYS81 4.7 24.1 1.0 CD B:LYS81 4.8 24.1 1.0

Gallium binding site 3 out of 7 in the Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin


Mono view


Stereo pair view

A full contact list of Gallium with other atoms in the Ga binding site number 3 of Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ga205 b:38.0 occ:1.00 OE1 B:GLU143 2.1 40.0 1.0 OAY B:F8W203 2.3 38.9 1.0 O A:HOH301 2.3 47.7 1.0 OBX B:F8W203 2.5 33.4 1.0 GA B:GA206 3.0 34.0 1.0 CD B:GLU143 3.0 36.1 1.0 CBW B:F8W203 3.2 41.8 1.0 CAW B:F8W203 3.2 39.3 1.0 OE2 B:GLU143 3.3 37.2 1.0 NZ A:LYS75 3.7 39.7 1.0 O B:HOH327 3.7 36.2 1.0 NBB B:F8W203 3.9 41.4 1.0 CAV B:F8W203 4.1 38.3 1.0 CE A:LYS75 4.3 39.3 1.0 O A:CYS76 4.4 33.2 1.0 CAZ B:F8W203 4.4 38.7 1.0 CG B:GLU143 4.4 36.3 1.0 OBY B:F8W203 4.4 53.2 1.0 N A:TYR78 4.5 29.8 1.0 CD1 A:TYR78 4.5 33.1 1.0 OAX B:F8W203 4.6 44.0 1.0 OAG B:F8W204 4.6 50.5 1.0 CBA B:F8W203 4.6 41.4 1.0 CBC B:F8W203 4.7 45.1 1.0 CBE B:F8W203 4.8 48.9 1.0 CA A:THR77 4.8 28.4 1.0 CB A:TYR78 4.9 30.2 1.0 CAU B:F8W203 4.9 38.2 1.0 CB B:GLU143 4.9 35.4 1.0

Gallium binding site 4 out of 7 in the Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin


Mono view


Stereo pair view

A full contact list of Gallium with other atoms in the Ga binding site number 4 of Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ga206 b:34.0 occ:1.00 OE2 B:GLU143 2.0 37.2 1.0 OAX B:F8W203 2.3 44.0 1.0 OAY B:F8W203 2.3 38.9 1.0 OAH B:F8W204 2.4 37.1 1.0 OAG B:F8W204 2.4 50.5 1.0 O A:HOH301 2.6 47.7 1.0 CD B:GLU143 3.0 36.1 1.0 GA B:GA205 3.0 38.0 1.0 CAU B:F8W203 3.2 38.2 1.0 CAE B:F8W204 3.2 49.6 1.0 OE1 B:GLU143 3.2 40.0 1.0 CAF B:F8W204 3.3 50.7 1.0 CAW B:F8W203 3.4 39.3 1.0 CAV B:F8W203 3.4 38.3 1.0 NZ A:LYS75 3.8 39.7 1.0 O B:HOH336 4.1 45.5 1.0 CAZ B:F8W203 4.3 38.7 1.0 CG B:GLU143 4.3 36.3 1.0 O A:CYS76 4.4 33.2 1.0 NAT B:F8W203 4.4 38.4 1.0 CBW B:F8W203 4.5 41.8 1.0 CG B:PRO171 4.5 26.3 1.0 OBX B:F8W203 4.5 33.4 1.0 CE A:LYS75 4.6 39.3 1.0 CAD B:F8W204 4.6 55.6 1.0 CAA B:F8W204 4.6 56.7 1.0 CD B:PRO171 4.8 26.9 1.0 CD A:LYS75 4.9 37.7 1.0

Gallium binding site 5 out of 7 in the Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin


Mono view


Stereo pair view

A full contact list of Gallium with other atoms in the Ga binding site number 5 of Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin within 5.0Å range: probe atom residue distance (Å) B Occ C:Ga202 b:38.7 occ:1.00 OBX C:F8W201 1.6 51.8 1.0 OBU C:F8W201 2.0 34.5 1.0 OAH C:F8W201 2.1 39.0 1.0 OBV C:F8W201 2.2 36.7 1.0 CBW C:F8W201 2.2 60.1 1.0 OAG C:F8W201 2.2 35.6 1.0 OBY C:F8W201 2.5 47.2 1.0 CBS C:F8W201 2.9 35.0 1.0 CBR C:F8W201 2.9 36.2 1.0 CAE C:F8W201 3.0 41.4 1.0 CAF C:F8W201 3.0 39.1 1.0 CAW C:F8W201 3.6 54.8 1.0 O C:HOH321 3.8 26.2 1.0 NZ C:LYS81 4.0 33.0 1.0 CAV C:F8W201 4.0 51.0 1.0 NBB C:F8W201 4.0 41.6 1.0 CBT C:F8W201 4.2 37.8 1.0 NAT C:F8W201 4.2 52.2 1.0 NH2 C:ARG100 4.3 42.2 1.0 CBQ C:F8W201 4.3 36.9 1.0 CAD C:F8W201 4.3 41.1 1.0 CAZ C:F8W201 4.3 50.9 1.0 CAA C:F8W201 4.3 42.7 1.0 OAY C:F8W201 4.4 59.6 1.0 CAU C:F8W201 4.5 53.0 1.0 CE C:LYS81 4.6 36.0 1.0 OH C:TYR106 4.6 32.9 1.0 CBA C:F8W201 4.6 51.3 1.0 CD C:LYS81 4.7 37.8 1.0 ND2 C:ASN68 4.8 30.0 1.0 CBC C:F8W201 4.9 41.9 1.0

Gallium binding site 6 out of 7 in the Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin


Mono view


Stereo pair view

A full contact list of Gallium with other atoms in the Ga binding site number 6 of Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin within 5.0Å range: probe atom residue distance (Å) B Occ C:Ga204 b:25.5 occ:1.00 OAY C:F8W203 2.0 26.5 1.0 OBU B:F8W204 2.1 23.1 1.0 OE2 C:GLU143 2.1 27.6 1.0 OAX C:F8W203 2.2 31.0 1.0 OBV B:F8W204 2.2 27.7 1.0 O B:HOH301 2.3 27.0 1.0 GA C:GA205 2.9 25.1 1.0 CBS B:F8W204 3.0 31.0 1.0 CD C:GLU143 3.0 27.7 1.0 CBR B:F8W204 3.0 27.4 1.0 CAU C:F8W203 3.1 31.7 1.0 OE1 C:GLU143 3.2 28.7 1.0 CAW C:F8W203 3.2 28.7 1.0 CAV C:F8W203 3.4 28.8 1.0 O B:HOH305 3.7 31.6 1.0 NZ B:LYS75 3.8 28.4 1.0 O B:HOH303 3.9 39.4 1.0 CAZ C:F8W203 4.1 30.8 1.0 CBW C:F8W203 4.3 29.9 1.0 OBX C:F8W203 4.3 26.3 1.0 CBT B:F8W204 4.3 27.3 1.0 NAT C:F8W203 4.3 31.4 1.0 CBQ B:F8W204 4.3 25.2 1.0 O B:CYS76 4.4 25.7 1.0 CG C:PRO171 4.4 25.5 1.0 CG C:GLU143 4.4 27.1 1.0 CE B:LYS75 4.5 28.6 1.0 CD C:PRO171 4.6 26.6 1.0 NBB C:F8W203 5.0 33.5 1.0 CAS C:F8W203 5.0 31.4 1.0

Gallium binding site 7 out of 7 in the Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin


Mono view


Stereo pair view

A full contact list of Gallium with other atoms in the Ga binding site number 7 of Petrobactin-Binding Engineered Lipocalin in Complex with Gallium- Petrobactin within 5.0Å range: probe atom residue distance (Å) B Occ C:Ga205 b:25.1 occ:1.00 OE1 C:GLU143 2.1 28.7 1.0 OBX C:F8W203 2.2 26.3 1.0 OAY C:F8W203 2.2 26.5 1.0 O B:HOH301 2.2 27.0 1.0 GA C:GA204 2.9 25.5 1.0 CBW C:F8W203 3.0 29.9 1.0 CD C:GLU143 3.1 27.7 1.0 CAW C:F8W203 3.1 28.7 1.0 OE2 C:GLU143 3.3 27.6 1.0 NZ B:LYS75 3.8 28.4 1.0 O B:HOH317 3.9 32.9 1.0 CAV C:F8W203 3.9 28.8 1.0 NBB C:F8W203 3.9 33.5 1.0 OBY C:F8W203 4.2 39.2 1.0 CAZ C:F8W203 4.3 30.8 1.0 OBV B:F8W204 4.3 27.7 1.0 CE B:LYS75 4.4 28.6 1.0 O B:CYS76 4.4 25.7 1.0 N B:TYR78 4.4 25.4 1.0 OAX C:F8W203 4.4 31.0 1.0 CG C:GLU143 4.4 27.1 1.0 CBA C:F8W203 4.5 33.5 1.0 CAU C:F8W203 4.7 31.7 1.0 OBU B:F8W204 4.7 23.1 1.0 CB B:TYR78 4.8 27.3 1.0 CA B:THR77 4.8 22.8 1.0 CBC C:F8W203 4.8 34.1 1.0 CB C:GLU143 4.9 27.2 1.0

M.Dauner, A.Eichinger, G.Lucking, S.Scherer, A.Skerra. Reprogramming Human Siderocalin to Neutralize Petrobactin, the Essential Iron Scavenger of Anthrax Bacillus. Angew. Chem. Int. Ed. Engl. V. 57 14619 2018.
ISSN: ESSN 1521-3773
PubMed: 30063283
DOI: 10.1002/ANIE.201807442