Structure of PDB 6h3d Chain A Binding Site BS02

Receptor Information

>6h3d Chain A (length=428) Species: 1280 (Staphylococcus aureus)

SKLLMIGTGPVAIQLANICYLKSDYEIDMVGRASTSEKSKRLYQAYKKEK
QFEVKIQNEAHQHLEGKFEINRLYKDVKNVKGEYETVVMACTADAYYDTL
QQLSLETLQSVKHVILISPTFGSQMIVEQFMSKFSQDIEVISFSTYLGDT
RIVDKEAPNHVLTTGVKKKLYMGSTHSNSTMCQRISALAEQLKIQLEVVE
SPLHAETRNSSLYVHPPLFMNDFSLKAIFEGTDVPVYVYKLFPEGPITMT
LIREMRLMWKEMMAILQAFRVPSVNLLQFMVKENYPVRPETLDEGDIEHF
EILPDILQEYLLYVRYTAILIDPFSQPDENGHYFDFSAVPFKQVYKNEQD
VVQIPRMPSEDYYRTAMIQHIGKMLGIKTPMIDQFLTRYEASCQAYKDMH
QDQQLSSQFNTNLFEGDKALVTKFLEIN

Ligand information

• Ligand ID: DHI
• InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1
• InChIKey: HNDVDQJCIGZPNO-RXMQYKEDSA-O
• SMILES:
  OpenEye OEToolkits 1.5.0: c1c([nH+]c[nH]1)CC(C(=O)O)N
  CACTVS 3.341: N[CH](Cc1c[nH]c[nH+]1)C(O)=O
  CACTVS 3.341: N[C@H](Cc1c[nH]c[nH+]1)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)Cc1cnc[nH+]1
  OpenEye OEToolkits 1.5.0: c1c([nH+]c[nH]1)C[C@H](C(=O)O)N
• Formula: C6 H10 N3 O2
• Name: D-HISTIDINE
• PDB chain: 6h3d Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6h3d Control by Metals of Staphylopine Dehydrogenase Activity during Metallophore Biosynthesis.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): Y240 F337
• Binding residue (residue number reindexed from 1): Y239 F336
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 1.5.1.52: staphylopine dehydrogenase.

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:6h3d, PDBe:6h3d, PDBj:6h3d
• PDBsum: 6h3d
• PubMed: 30901200
• UniProt: A0A0H3JT80|ODH_STAAM Staphylopine synthase (Gene Name=cntM)