Structure of PDB 4z9n Chain A Binding Site BS01

Receptor Information

>4z9n Chain A (length=320) Species: 444178 (Brucella ovis ATCC 25840)

ADTLSDVKAKGFLQCGVNTGLLGFASPNDKGEWSGFDVDYCRAVASAIFG
DPTKVKFTPLNAKERFTALQSGEVDVLIRNTTWTISRDTSLGLDFAGINY
YDGQGFMINSKKLAGINSALQLSGASICVQAGTTTELNMADYFRANKMEY
NPVVFEKIEEANAAYDSGRCDAYTTDQSSLYGVRLALANPDDHVILPEII
SKEPFGLTVRQGDARWADVVRWTHNALLNAEEYGITQANVEEMKKSDNPD
IKRLLGAEADTKIGTDLGLDKDWVVKIIKGVGNYGEIFERNIGSGSPLKI
ARGLNAQWNKGGLQYGIPVR

Ligand information

• Ligand ID: GSH
• InChI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
• InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
• SMILES:
  ACDLabs 12.01: O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
  OpenEye OEToolkits 1.7.6: C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.370: N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
  CACTVS 3.370: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.7.6: C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
• Formula: C10 H17 N3 O6 S
• Name: GLUTATHIONE
• ChEMBL: CHEMBL1543
• DrugBank: DB00143
• ZINC: ZINC000003830891
• PDB chain: 4z9n Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4z9n ABC transporter / periplasmic binding protein from Brucella ovis with glutathione bound
• Resolution: 1.745 Å
• Binding residue (original residue number in PDB): N19 T20 N62 A63 R66 R80 N81 T83 R88 Q131 T134 T135 I159 T176 D177 S180
• Binding residue (residue number reindexed from 1): N18 T19 N61 A62 R65 R79 N80 T82 R87 Q130 T133 T134 I158 T175 D176 S179
• Annotation score: 4

External links

• PDB: RCSB:4z9n, PDBe:4z9n, PDBj:4z9n
• PDBsum: 4z9n
• UniProt: A0A0M3KL33