Structure of PDB 6huy Chain D Binding Site BS02

Receptor Information

>6huy Chain D (length=355) Species: 868864 (Desulfurobacterium thermolithotrophum DSM 11699)

MRVTVYGFGSLNYYSNKLNVPEKLGGEPPYGGSAMAVEFAKAGHDVTLSD
PNIDKVPDEIRKKVEDAGVKLTTDDIEAAKEAEVAILFTPFRGGVTFKIA
ETILPYLVENAVICTTCTMSILVLNSYLQNAIFLEGREDIGFSTMHPAAI
PGTPQHKHYLIATNELLRKPIVTEEQIEKLKKLATDTGKEAYLLPAELVS
PVGDMGIVTTAIAFAGAIEYYKVSRDILKTKRSMTEFQIAQSLQVISSLV
TKYGLEGLIKLLNVDAMKASLQSMILDKNEQPLTVTASKLLEKIEETIPE
LIKEAENFSPSEPTYTSAPSPMLVEHMEDLVGDDVLKGILRESWKKFYEN
VSERN

Ligand information

• Ligand ID: GUE
• InChI: InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12-,13+/m1/s1
• InChIKey: MEANFMOQMXYMCT-OLZOCXBDSA-O
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CNC4=C([N+]3=C2)C(=O)N=C(N4)N
  CACTVS 3.385: NC1=NC(=O)C2=C(NC[CH]3CN(C=[N+]23)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)N1
  OpenEye OEToolkits 2.0.6: c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C@H]3CNC4=C([N+]3=C2)C(=O)N=C(N4)N
  CACTVS 3.385: NC1=NC(=O)C2=C(NC[C@@H]3CN(C=[N+]23)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1
• Formula: C20 H22 N7 O6
• Name: 5,10-Methenyltetrahydrofolate
• ZINC: ZINC000004228270
• PDB chain: 6huy Chain D Residue 405

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6huy The Bacterial [Fe]-Hydrogenase Paralog HmdII Uses Tetrahydrofolate Derivatives as Substrates.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): Y13 P90 F91 R92 A148 I150 G203 M205
• Binding residue (residue number reindexed from 1): Y13 P90 F91 R92 A148 I150 G203 M205
• Annotation score: 1

External links

• PDB: RCSB:6huy, PDBe:6huy, PDBj:6huy
• PDBsum: 6huy
• PubMed: 30600878
• UniProt: F0S2B6