Structure of PDB 6huy Chain C Binding Site BS01

Receptor Information
>6huy Chain C (length=351) Species: 868864 (Desulfurobacterium thermolithotrophum DSM 11699) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVTVYGFGSLNYYSNKLNVPEKLGGEPPYGGSAMAVEFAKAGHDVTLSD
PNIDKVPDEIRKKVEDAGVKLTTDDIEAAKEAEVAILFTPFRGGVTFKIA
ETILPYLVENAVICTTCTMSILVLNSYLQNAIFLEGREDIGFSTMHPAAI
PGTPQHKHYLIATNELLRKPIVTEEQIEKLKKLATDTGKEAYLLPAELVS
PVGDMGIVTTAIAFAGAIEYYKVSRDILKTKRSMTEFQIAQSLQVISSLV
TKYGLEGLIKLLNVDAMKASLQSMILDKNEQPLTVTASKLLEKIEETIPE
LIKEAENFSPSEPTYTSAPSPMLVEHMEDLVGDDVLKGILRESWKKFYEN
V
Ligand information
Ligand IDFE9
InChIInChI=1S/C19H22N6O10P.2CO.Fe.H2O.H2S/c1-7-9(3-4-26)22-16(29)8(2)14(7)35-36(31,32)33-5-10-12(27)13(28)18(34-10)25-6-21-11-15(25)23-19(20)24-17(11)30;2*1-2;;;/h6,10,12-13,18,27-28H,3,5H2,1-2H3,(H5,20,22,23,24,29,30,31,32);;;;2*1H2/q;2*+1;+5;;/p-3/t10-,12-,13-,18-;;;;;/m1...../s1
InChIKeyAEHOAZNVUAGELD-VPXBKTNXSA-K
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=C2CC(=O)[Fe+2](N2C(=O)C(=C1OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4N=C(NC5=O)N)O)O)C)(C#[O+])(C#[O+])(O)S
CACTVS 3.385CC1=C(O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)C(=C5CC(=O)[Fe++](O)(S)(C#[O+])(C#[O+])N5C1=O)C
OpenEye OEToolkits 1.7.6CC1=C2CC(=O)[Fe+2](N2C(=O)C(=C1OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4N=C(NC5=O)N)O)O)C)(C#[O+])(C#[O+])(O)S
CACTVS 3.385CC1=C(O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)C(=C5CC(=O)[Fe++](O)(S)(C#[O+])(C#[O+])N5C1=O)C
FormulaC21 H23 Fe N6 O13 P S
Nameiron-guanylyl pyridinol cofactor
ChEMBL
DrugBank
ZINC
PDB chain6huy Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6huy The Bacterial [Fe]-Hydrogenase Paralog HmdII Uses Tetrahydrofolate Derivatives as Substrates.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G9 S10 Y14 S49 D50 P51 D75 F88 T89 P90 I99 T116 C117 T118 P147 A149
Binding residue
(residue number reindexed from 1)		G9 S10 Y14 S49 D50 P51 D75 F88 T89 P90 I99 T116 C117 T118 P147 A149
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.98.2: 5,10-methenyltetrahydromethanopterin hydrogenase.
External links