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Receptor Information

>1dqa Chain B (length=405) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQY
LPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGC
LVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLET
SEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMIS
KGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAV
IPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIY
IACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNL
LPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGH
LVKSH

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

PDB chain

1dqa Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1dqa Crystal structure of the catalytic portion of human HMG-CoA reductase: insights into regulation of activity and catalysis.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	S626 R627 F628 D653 A654 M655 G656 M657 N658 D690 K691 D767 V805
Binding residue (residue number reindexed from 1)	S165 R166 F167 D192 A193 M194 G195 M196 N197 D229 K230 D306 V344
Annotation score	4

Catalytic site (original residue number in PDB)	E559 K691 D767 H866
Catalytic site (residue number reindexed from 1)	E98 K230 D306 H405
Enzyme Commision number	1.1.1.34: hydroxymethylglutaryl-CoA reductase (NADPH).

	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
GO:0050661	NADP binding

	Biological Process
GO:0008299	isoprenoid biosynthetic process
GO:0015936	coenzyme A metabolic process

	Cellular Component
GO:0005789	endoplasmic reticulum membrane

PDB	RCSB:1dqa, PDBe:1dqa, PDBj:1dqa
PDBsum	1dqa
PubMed	10698924
UniProt	P04035\|HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=HMGCR)

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Structure of PDB 1dqa Chain B Binding Site BS05