Structure of PDB 6hr8 Chain F Binding Site BS01

Receptor Information
>6hr8 Chain F (length=396) Species: 523845 (Methanothermococcus thermolithotrophicus DSM 2095) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEILEKLLKKEIKPYQLDDLVGEKEAIELRRKYIEKISQVETKHIGHYTI
DEKEAMKKNIENMIGAVQIPLGFAGPLKINGKYANGEFYVPLATTEGALV
ASVNRGCSIVTKCGGVTVRVIDDKMTRAPVIKTESVIDAVKLKEWIKENF
QRIKEVAESTTRHGKLIDINPILIVGRYVYPRFVYKTGDAMGMNMVTIAT
EKACNFIEEELKKENINIHTVALSGNACVDKKPAGINLIEGRGKSIIAEV
FLKEEEIKKYLKTTSKAIEQVNMYKNLIGSAISNSMGFNAHYANIIGALF
LATGQDEAHIVEGSLGITVAECTEDGVYFSVTLPDVPVGTVGGGTRVETQ
KECLELLGCHGGDKALKFAEIVGATVLAGELSLIGALSVGHLARAH
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain6hr8 Chain F Residue 501 [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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PDB6hr8 Crystal structure of archaeal HMG-CoA reductase: insights into structural changes of the C-terminal helix of the class-I enzyme.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		T166 H168 D194 A195 N199 V346
Binding residue
(residue number reindexed from 1)		T161 H163 D189 A190 N194 V341
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) E101 K236 D311 H401
Catalytic site (residue number reindexed from 1) E96 K231 D306 H396
Enzyme Commision number 1.1.1.34: hydroxymethylglutaryl-CoA reductase (NADPH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004420 hydroxymethylglutaryl-CoA reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0015936 coenzyme A metabolic process
GO:0016126 sterol biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6hr8, PDBe:6hr8, PDBj:6hr8
PDBsum6hr8
PubMed30702149
UniProtA0A4V8GZY0

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