Structure of PDB 7m1z Chain C Binding Site BS02

Receptor Information
>7m1z Chain C (length=422) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMLLERPQQKKNSRFYQMSPEERLASLLNEGQISADTKKEFENTALSSQI
ANHMIENQISETEVPMGVGLHLTVDETDYLVPMATEEPSVIAALSNGAKI
AQGFKTVNQQRLMRGQIVFYDVADPESLIDKLQVREAEIFQQAELSYPSI
VKRGGGLRDLQYRAFDESFVSVDFLVDVKDAMGANIVNAMLEGVAELFRE
WFAEQKILFSILSNYATESVVTMKTAIPVSRLSKGSNGREIAEKIVLASR
YASLDPYRAVTHNKGIMNGIEAVVLATGNDTRAVSASCHAFAVKEGRYQG
LTSWTLDGEQLIGEISVPLALATVGGATKVLPKSQAAADLLAVTDAKELS
RVVAAVGLAQNLAALRALVSEGIQKGHMALQARSLAMTVGATGKEVEAVA
QQLKRQKTMNQDRALAILNDLR
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 chain7m1z Chain C Residue 502 [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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PDB7m1z Targeting Enterococcus faecalis HMG-CoA reductase with a non-statin inhibitor
Resolution2.27 Å
Binding residue
(original residue number in PDB)
S148 R152 V177 K178 A180 M181 G182 A183 N184 N213 V323 G325
Binding residue
(residue number reindexed from 1)
S149 R153 V178 K179 A181 M182 G183 A184 N185 N214 V324 G326
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.9: acetyl-CoA C-acetyltransferase.
Gene Ontology
Molecular Function
GO:0004420 hydroxymethylglutaryl-CoA reductase (NADPH) activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Biological Process
GO:0015936 coenzyme A metabolic process

View graph for
Molecular Function

View graph for
Biological Process
External links
PDB RCSB:7m1z, PDBe:7m1z, PDBj:7m1z
PDBsum7m1z
PubMed
UniProtQ835L3

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