Structure of PDB 7m1z Chain C Binding Site BS02
Receptor Information
>7m1z Chain C (length=422) Species:
1351
(Enterococcus faecalis) [
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HMLLERPQQKKNSRFYQMSPEERLASLLNEGQISADTKKEFENTALSSQI
ANHMIENQISETEVPMGVGLHLTVDETDYLVPMATEEPSVIAALSNGAKI
AQGFKTVNQQRLMRGQIVFYDVADPESLIDKLQVREAEIFQQAELSYPSI
VKRGGGLRDLQYRAFDESFVSVDFLVDVKDAMGANIVNAMLEGVAELFRE
WFAEQKILFSILSNYATESVVTMKTAIPVSRLSKGSNGREIAEKIVLASR
YASLDPYRAVTHNKGIMNGIEAVVLATGNDTRAVSASCHAFAVKEGRYQG
LTSWTLDGEQLIGEISVPLALATVGGATKVLPKSQAAADLLAVTDAKELS
RVVAAVGLAQNLAALRALVSEGIQKGHMALQARSLAMTVGATGKEVEAVA
QQLKRQKTMNQDRALAILNDLR
Ligand information
Ligand ID
NAP
InChI
InChI=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
InChIKey
XJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1cc(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 3.341
NC(=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 3.341
NC(=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 1.5.0
c1cc(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
Formula
C21 H28 N7 O17 P3
Name
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBL
CHEMBL295069
DrugBank
DB03461
ZINC
PDB chain
7m1z Chain C Residue 502 [
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Receptor-Ligand Complex Structure
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PDB
7m1z
Targeting Enterococcus faecalis HMG-CoA reductase with a non-statin inhibitor
Resolution
2.27 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 score
3
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
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Biological Process
External links
PDB
RCSB:7m1z
,
PDBe:7m1z
,
PDBj:7m1z
PDBsum
7m1z
PubMed
UniProt
Q835L3
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