Structure of PDB 8ijy Chain A Binding Site BS02

Receptor Information

>8ijy Chain A (length=501) Species: 1140 (Synechococcus elongatus PCC 7942 = FACHB-805)

TVGIWILGDQLTLQHPALSSRAVDQSQTRILLVESLEHAQRRPYHRQKLV
LLWSAMRHFADELRSQGWTVDYVEQADSFQTAVSAWCQQYQIAELQVMEP
ADRSFRAIISSLELTSSLHWLSNCQFLWSTAEFTAWAKPYRQLRLENFYR
EGRKRWQVLLTEDQEPIGGQWNFDPENRKPPKTGLQPPPAAHFLPDAITQ
TVIETVRSLELPLYGKLEPFHWPVTRSQALEALDQFLTVKLKTFGPYQDA
MVSGQATMWHSLIAPALNLGLLHPLEVIRQTEQAFHNNQAPIASVEGFIR
QILGWREYMYGLHHYFPDTYGQSNWFEHDRPLPEFFWTGQTDLHCLQQCF
QQIEAIGYSHHIQRLMILANFALIAGLDPWAVKEWFQATHLDAYDWVMET
NVLGMGLFADGGKLASKPYAASANYINRMSNYCQNCRYDPKQRLGDRACP
FNALYWDFLDRHEQKLQAQGRMGLILKQLQKLPDSDRAAIRDQAAHWQAS
W

Ligand information

• Ligand ID: HDF
• InChI: InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13+/m1/s1
• InChIKey: AUEILLWDYUBWCM-AGIUHOORSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc2c(cc1O)N(C3=NC(=O)NC(=O)C3=C2)C[C@H]([C@@H]([C@H](CO)O)O)O
  ACDLabs 10.04: O=C1C=3C(=NC(=O)N1)N(c2c(ccc(O)c2)C=3)CC(O)C(O)C(O)CO
  CACTVS 3.341: OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13
  OpenEye OEToolkits 1.5.0: c1cc2c(cc1O)N(C3=NC(=O)NC(=O)C3=C2)CC(C(C(CO)O)O)O
  CACTVS 3.341: OC[C@H](O)[C@@H](O)[C@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13
• Formula: C16 H17 N3 O7
• Name: 8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZAISOALLOXAZINE
• ZINC: ZINC000103544532
• PDB chain: 8ijy Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ijy Synechococcus elongatus 6-4 photolyase with an 8-HDF as the antenna chromophore and a covalently linked FAD as the catalytic cofactor
• Resolution: 2.38 Å
• Binding residue (original residue number in PDB): G9 D10 V34 E35 H39 Y45 K49 L53 F80 P101 D103 F106
• Binding residue (residue number reindexed from 1): G8 D9 V33 E34 H38 Y44 K48 L52 F79 P100 D102 F105
• Annotation score: 1

External links

• PDB: RCSB:8ijy, PDBe:8ijy, PDBj:8ijy
• PDBsum: 8ijy
• UniProt: Q31P18