Structure of PDB 5ggx Chain B Binding Site BS01

Receptor Information

>5ggx Chain B (length=266) Species: 345073 (Vibrio cholerae O395)

SHMRVVVLNWDLLEQVLELGIQPVGAPELSSYVQWVVQPEVPSSVQDIGT
RTEPNLEKIAALKPDVILAAGPQQDLLATLGRIAPVVYLPNFSEQDNAAQ
VAISHFKTLATLFGKEAVAQQKLEAMYARFSELKASLQHAFGDTLPAVVT
LRFANPTSVFLYTENSTPQYVLEQLGLSSALPQPPKEWGIVQKRLSELQH
VEQGYVLYFLPFAEEKKVQKSVLWRAMPFVQAGRVNSVRPVWSYGGAMSL
RYSAEAITESLLAVAP

Ligand information

• Ligand ID: DEF
• InChI: InChI=1S/C27H49N6O11S.Fe/c1-3-25(36)31(39)20-10-4-7-17-28-23(34)13-15-26(37)32(40)21-11-5-8-18-29-24(35)14-16-27(38)33(41)22-12-6-9-19-30-44-45(2,42)43;/h30H,3-22H2,1-2H3,(H,28,34)(H,29,35);/q-3;+3
• InChIKey: UZNCKXZKODNQDS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCC(=O)[N]1CCCCCNC(=O)CCC(=O)[N]2CCCCCNC(=O)CCC(=O)N(CCCCCNO[S](C)(=O)=O)O[Fe](O1)O2
  CACTVS 3.385: CCC(=O)[N@]1CCCCCNC(=O)CCC(=O)[N@]2CCCCCNC(=O)CCC(=O)N(CCCCCNO[S](C)(=O)=O)O[Fe](O1)O2
  OpenEye OEToolkits 2.0.7: CCC1=O[Fe]2345O=C(CCC(=O)NCCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)CCCCCNOS(=O)(=O)C
• Formula: C27 H49 Fe N6 O11 S
• Name: DEFEROXAMINE MESYLATE FE(III) COMPLEX
• PDB chain: 5ggx Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ggx Purification, crystallization and preliminary X-ray analysis of the periplasmic haem-binding protein HutB from Vibrio cholerae.
• Resolution: 3.4 Å
• Binding residue (original residue number in PDB): W86 R102 R203 F211 I241 W293 Y295
• Binding residue (residue number reindexed from 1): W35 R51 R152 F160 I190 W242 Y244
• Annotation score: 4

Gene Ontology

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:5ggx, PDBe:5ggx, PDBj:5ggx
• PDBsum: 5ggx
• UniProt: A0A0H3AJ03