Structure of PDB 5gyz Chain A Binding Site BS01

Receptor Information

>5gyz Chain A (length=431) Species: 7054 (Photinus pyralis)

AKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITY
AEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVA
PANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMD
SKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSLPKG
VALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLI
CGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLS
NLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDD
KPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEA
TNALIDKDGWLHSGDIAYWDEDEHFFIVDRL

Ligand information

• Ligand ID: 7BV
• InChI: InChI=1S/C17H19N3O2S2/c21-17(22)13-10-23-15(19-13)16-18-12-6-5-11(9-14(12)24-16)20-7-3-1-2-4-8-20/h5-6,9,13H,1-4,7-8,10H2,(H,21,22)/t13-/m1/s1
• InChIKey: GRFYBXURSQOJAN-CYBMUJFWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc2c(cc1N3CCCCCC3)sc(n2)C4=N[C@H](CS4)C(=O)O
  CACTVS 3.385: OC(=O)[CH]1CSC(=N1)c2sc3cc(ccc3n2)N4CCCCCC4
  OpenEye OEToolkits 2.0.6: c1cc2c(cc1N3CCCCCC3)sc(n2)C4=NC(CS4)C(=O)O
  CACTVS 3.385: OC(=O)[C@H]1CSC(=N1)c2sc3cc(ccc3n2)N4CCCCCC4
• Formula: C17 H19 N3 O2 S2
• Name: (4S)-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PDB chain: 5gyz Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5gyz Structure of luciferase with AMP/7-cy-L at 2.4 Angstroms resolution
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): F247 T251 G316 R337 Q338 G341 L342 T343 S347 A348 I351
• Binding residue (residue number reindexed from 1): F240 T244 G309 R330 Q331 G334 L335 T336 S340 A341 I344
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): S198 R218 H245 T343 E344
• Catalytic site (residue number reindexed from 1): S195 R211 H238 T336 E337
• Enzyme Commision number: 1.13.12.7: firefly luciferase.

External links

• PDB: RCSB:5gyz, PDBe:5gyz, PDBj:5gyz
• PDBsum: 5gyz
• UniProt: P08659|LUCI_PHOPY Luciferin 4-monooxygenase