Structure of PDB 4ej6 Chain A Binding Site BS01

Receptor Information

>4ej6 Chain A (length=343) Species: 266834 (Sinorhizobium meliloti 1021)

QSMMKAVRLESVGNISVRNVGIPEPGPDDLLVKVEACGICGTDRHLLHGE
FPSTPPVTLGHEFCGIVVEAGSAVRDIAPGARITGDPNISCGRCPQCQAG
RVNLCRNLRAIGIHRDGGFAEYVLVPRKQAFEIPLTLDPVHGAFCEPLAC
CLHGVDLSGIKAGSTVAILGGGVIGLLTVQLARLAGATTVILSTRQATKR
RLAEEVGATATVDPSAGDVVEAIAGPVGLVPGGVDVVIECAGVAETVKQS
TRLAKAGGTVVILGVLPQGEKVEIEPFDILFRELRVLGSFINPFVHRRAA
DLVATGAIEIDRMISRRISLDEAPDVISNPAAAGEVKVLVIPS

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 4ej6 Chain A Residue 418

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ej6 Crystal structure of a putative zinc-binding dehydrogenase from Sinorhizobium meliloti 1021
• Resolution: 1.89 Å
• Binding residue (original residue number in PDB): C88 C91 C94 C102
• Binding residue (residue number reindexed from 1): C91 C94 C97 C105
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): C37 G38 T39 H42 H58 E59 C88 C91 C94 C102 R106 P144 C148 K334
• Catalytic site (residue number reindexed from 1): C40 G41 T42 H45 H61 E62 C91 C94 C97 C105 R109 P147 C151 K337
• Enzyme Commision number: 1.1.1.-

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008270 zinc ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:4ej6, PDBe:4ej6, PDBj:4ej6
• PDBsum: 4ej6
• UniProt: Q92PZ3