Iron in PDB 4m7t: Crystal Structure of Btrn in Complex with Adomet and 2-Doia

The structure of Crystal Structure of Btrn in Complex with Adomet and 2-Doia, PDB code: 4m7t was solved by C.L.Drennan, P.J.Goldman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.12 / 1.56
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.664, 55.175, 116.853, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 18.2

The binding sites of Iron atom in the Crystal Structure of Btrn in Complex with Adomet and 2-Doia (pdb code 4m7t). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Crystal Structure of Btrn in Complex with Adomet and 2-Doia, PDB code: 4m7t:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in the Crystal Structure of Btrn in Complex with Adomet and 2-Doia


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Btrn in Complex with Adomet and 2-Doia within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:19.5 occ:1.00 FE1 A:SF4501 0.0 19.5 1.0 O A:SAM503 2.2 19.0 1.0 N A:SAM503 2.3 16.2 1.0 S2 A:SF4501 2.3 17.9 1.0 S3 A:SF4501 2.3 17.7 1.0 S4 A:SF4501 2.3 18.2 1.0 FE4 A:SF4501 2.7 18.1 1.0 FE3 A:SF4501 2.8 18.1 1.0 FE2 A:SF4501 2.9 18.5 1.0 C A:SAM503 3.0 19.6 1.0 CA A:SAM503 3.1 20.2 1.0 SD A:SAM503 3.5 24.8 1.0 CG A:SAM503 3.6 26.4 1.0 NE2 A:HIS117 3.8 19.4 1.0 CB A:SAM503 3.9 17.1 1.0 S1 A:SF4501 4.0 17.9 1.0 OXT A:SAM503 4.2 17.5 1.0 CE A:SAM503 4.2 25.6 1.0 CD2 A:HIS117 4.3 17.5 1.0 SG A:CYS16 4.4 18.9 1.0 CE1 A:HIS117 4.5 18.5 1.0 O A:GLY63 4.8 17.0 1.0 C2' A:SAM503 4.9 16.9 1.0

Iron binding site 2 out of 8 in the Crystal Structure of Btrn in Complex with Adomet and 2-Doia


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Btrn in Complex with Adomet and 2-Doia within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:18.5 occ:1.00 FE2 A:SF4501 0.0 18.5 1.0 S1 A:SF4501 2.3 17.9 1.0 S3 A:SF4501 2.3 17.7 1.0 SG A:CYS20 2.3 18.0 1.0 S4 A:SF4501 2.3 18.2 1.0 FE3 A:SF4501 2.7 18.1 1.0 FE4 A:SF4501 2.7 18.1 1.0 FE1 A:SF4501 2.9 19.5 1.0 CB A:CYS20 3.3 18.8 1.0 S2 A:SF4501 3.9 17.9 1.0 CD2 A:HIS117 3.9 17.5 1.0 NE2 A:HIS117 4.0 19.4 1.0 N A:CYS20 4.1 19.2 1.0 CG A:HIS117 4.1 18.6 1.0 CB A:ARG18 4.2 20.1 1.0 CE1 A:HIS117 4.2 18.5 1.0 ND1 A:HIS117 4.3 19.3 1.0 O A:SAM503 4.3 19.0 1.0 CA A:CYS20 4.3 19.8 1.0 CB A:CYS23 4.4 18.5 1.0 SG A:CYS23 4.6 18.6 1.0 CD A:ARG18 4.7 22.8 1.0 SG A:CYS16 4.7 18.9 1.0 CB A:HIS117 4.8 19.8 1.0 N A:SAM503 4.9 16.2 1.0 CE1 A:TYR22 5.0 19.1 1.0

Iron binding site 3 out of 8 in the Crystal Structure of Btrn in Complex with Adomet and 2-Doia


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Btrn in Complex with Adomet and 2-Doia within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:18.1 occ:1.00 FE3 A:SF4501 0.0 18.1 1.0 S1 A:SF4501 2.3 17.9 1.0 S2 A:SF4501 2.3 17.9 1.0 S4 A:SF4501 2.3 18.2 1.0 SG A:CYS23 2.4 18.6 1.0 FE2 A:SF4501 2.7 18.5 1.0 FE4 A:SF4501 2.7 18.1 1.0 FE1 A:SF4501 2.8 19.5 1.0 CB A:CYS23 3.2 18.5 1.0 ND2 A:ASN25 3.5 18.9 1.0 S3 A:SF4501 3.9 17.7 1.0 O A:HOH601 4.2 17.4 1.0 CE A:SAM503 4.4 25.6 1.0 CG A:ASN25 4.4 21.2 1.0 SG A:CYS20 4.6 18.0 1.0 CA A:CYS23 4.6 20.0 1.0 N A:SAM503 4.6 16.2 1.0 CB A:ASN25 4.6 19.5 1.0 CB A:CYS20 4.8 18.8 1.0 SD A:SAM503 4.8 24.8 1.0 SG A:CYS16 4.9 18.9 1.0 O A:SAM503 4.9 19.0 1.0 CD2 A:TYR62 5.0 19.3 1.0

Iron binding site 4 out of 8 in the Crystal Structure of Btrn in Complex with Adomet and 2-Doia


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Btrn in Complex with Adomet and 2-Doia within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:18.1 occ:1.00 FE4 A:SF4501 0.0 18.1 1.0 SG A:CYS16 2.2 18.9 1.0 S1 A:SF4501 2.3 17.9 1.0 S2 A:SF4501 2.3 17.9 1.0 S3 A:SF4501 2.3 17.7 1.0 FE3 A:SF4501 2.7 18.1 1.0 FE1 A:SF4501 2.7 19.5 1.0 FE2 A:SF4501 2.7 18.5 1.0 CB A:CYS16 3.2 19.8 1.0 N A:SAM503 3.7 16.2 1.0 ND2 A:ASN25 3.8 18.9 1.0 S4 A:SF4501 3.8 18.2 1.0 CB A:ARG18 4.1 20.1 1.0 O A:ARG18 4.2 19.4 1.0 C A:ARG18 4.5 20.2 1.0 N A:ARG18 4.5 17.9 1.0 CA A:ARG18 4.6 18.6 1.0 CA A:CYS16 4.6 18.3 1.0 ND2 A:ASN92 4.7 16.2 1.0 O A:SAM503 4.7 19.0 1.0 SG A:CYS20 4.8 18.0 1.0 SG A:CYS23 4.8 18.6 1.0 CG A:ASN25 5.0 21.2 1.0

Iron binding site 5 out of 8 in the Crystal Structure of Btrn in Complex with Adomet and 2-Doia


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of Btrn in Complex with Adomet and 2-Doia within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:19.1 occ:1.00 FE1 A:SF4502 0.0 19.1 1.0 S4 A:SF4502 2.3 22.1 1.0 SG A:CYS169 2.3 21.7 1.0 S3 A:SF4502 2.3 22.0 1.0 S2 A:SF4502 2.3 18.7 1.0 FE4 A:SF4502 2.7 19.1 1.0 FE2 A:SF4502 2.7 20.1 1.0 FE3 A:SF4502 2.7 19.8 1.0 CB A:CYS169 3.2 23.5 1.0 S1 A:SF4502 3.9 19.4 1.0 CG2 A:VAL171 4.4 18.4 1.0 CD1 A:LEU221 4.4 21.3 1.0 SG A:CYS187 4.5 17.5 1.0 CB A:VAL171 4.5 17.3 1.0 O A:HOH628 4.6 21.1 1.0 CA A:CYS169 4.6 22.3 1.0 CD A:PRO172 4.7 19.6 1.0 SG A:CYS232 4.7 19.6 1.0 SG A:CYS235 4.8 23.0 1.0 CZ A:ARG226 4.8 24.4 1.0 NH1 A:ARG226 4.8 24.1 1.0 O A:ASN237 4.8 21.8 1.0 NH2 A:ARG226 4.9 23.1 1.0 CG A:LEU221 4.9 19.3 1.0

Iron binding site 6 out of 8 in the Crystal Structure of Btrn in Complex with Adomet and 2-Doia


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of Btrn in Complex with Adomet and 2-Doia within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:20.1 occ:1.00 FE2 A:SF4502 0.0 20.1 1.0 SG A:CYS235 2.2 23.0 1.0 S3 A:SF4502 2.3 22.0 1.0 S4 A:SF4502 2.3 22.1 1.0 S1 A:SF4502 2.3 19.4 1.0 FE4 A:SF4502 2.7 19.1 1.0 FE1 A:SF4502 2.7 19.1 1.0 FE3 A:SF4502 2.7 19.8 1.0 CB A:CYS235 3.1 22.0 1.0 S2 A:SF4502 3.8 18.7 1.0 NH2 A:ARG226 4.2 23.1 1.0 CG A:GLU189 4.2 20.6 1.0 CB A:ASN237 4.4 20.1 1.0 O A:ASN237 4.5 21.8 1.0 CA A:CYS235 4.6 20.5 1.0 SG A:CYS232 4.7 19.6 1.0 SG A:CYS187 4.7 17.5 1.0 O A:HOH680 4.7 31.4 1.0 SG A:CYS169 4.7 21.7 1.0 CB A:GLU189 4.7 19.3 1.0 CA A:CYS232 4.8 18.6 1.0 CZ A:ARG226 4.9 24.4 1.0 CB A:CYS232 4.9 19.5 1.0 N A:ASN237 4.9 22.0 1.0 C A:CYS235 5.0 22.9 1.0

Iron binding site 7 out of 8 in the Crystal Structure of Btrn in Complex with Adomet and 2-Doia


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structure of Btrn in Complex with Adomet and 2-Doia within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:19.8 occ:1.00 FE3 A:SF4502 0.0 19.8 1.0 SG A:CYS232 2.2 19.6 1.0 S2 A:SF4502 2.2 18.7 1.0 S4 A:SF4502 2.3 22.1 1.0 S1 A:SF4502 2.3 19.4 1.0 FE4 A:SF4502 2.7 19.1 1.0 FE2 A:SF4502 2.7 20.1 1.0 FE1 A:SF4502 2.7 19.1 1.0 CB A:CYS232 3.2 19.5 1.0 CA A:CYS232 3.8 18.6 1.0 S3 A:SF4502 3.9 22.0 1.0 CD1 A:LEU221 4.1 21.3 1.0 N A:CYS232 4.4 18.8 1.0 CG A:LEU231 4.4 21.9 1.0 CG A:LEU221 4.4 19.3 1.0 CZ A:PHE217 4.6 20.1 1.0 CD2 A:LEU231 4.6 18.4 1.0 SG A:CYS235 4.7 23.0 1.0 CB A:CYS235 4.7 22.0 1.0 SG A:CYS187 4.8 17.5 1.0 SG A:CYS169 4.9 21.7 1.0 C A:LEU231 4.9 20.3 1.0

Iron binding site 8 out of 8 in the Crystal Structure of Btrn in Complex with Adomet and 2-Doia


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Crystal Structure of Btrn in Complex with Adomet and 2-Doia within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:19.1 occ:1.00 FE4 A:SF4502 0.0 19.1 1.0 SG A:CYS187 2.2 17.5 1.0 S1 A:SF4502 2.2 19.4 1.0 S3 A:SF4502 2.3 22.0 1.0 S2 A:SF4502 2.3 18.7 1.0 FE1 A:SF4502 2.7 19.1 1.0 FE2 A:SF4502 2.7 20.1 1.0 FE3 A:SF4502 2.7 19.8 1.0 CB A:CYS187 3.2 16.9 1.0 CG A:GLU189 3.8 20.6 1.0 S4 A:SF4502 3.8 22.1 1.0 CB A:GLU189 4.1 19.3 1.0 SG A:CYS169 4.6 21.7 1.0 CA A:CYS187 4.6 18.3 1.0 CB A:VAL171 4.6 17.3 1.0 SG A:CYS235 4.7 23.0 1.0 CG2 A:VAL171 4.7 18.4 1.0 SG A:CYS232 4.8 19.6 1.0 N A:GLU189 4.9 18.4 1.0 CD2 A:LEU231 4.9 18.4 1.0 CG1 A:VAL171 4.9 19.2 1.0

P.J.Goldman, T.L.Grove, S.J.Booker, C.L.Drennan. X-Ray Analysis of Butirosin Biosynthetic Enzyme Btrn Redefines Structural Motifs For Adomet Radical Chemistry. Proc.Natl.Acad.Sci.Usa V. 110 15949 2013.
ISSN: ISSN 0027-8424
PubMed: 24048029
DOI: 10.1073/PNAS.1312228110