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Receptor Information

>4n5n Chain B (length=244) Species: 381666 (Cupriavidus necator H16) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QRIAYVTGGMGGIGTAICQRLAKDGFRVVAGCGPNSPRREKWLEQQKALG
FDFIASEGNVADWDSTKTAFDKVKSEVGEVDVLINNAGITRDVVFRKMTR
ADWDAVIDTNLTSLFNVTKQVIDGMADRGWGRIVNISSVNGQKGQFGQTN
YSTAKAGLHGFTMALAQEVATKGVTVNTVSPGYIATDMVKAIRQDVLDKI
VATIPVKRLGLPEEIASICAWLSSEESGFSTGADFSLNGGLHMG

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

4n5n Chain B Residue 301 [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	4n5n Crystal structure of (R)-3-hydroxybutyryl-CoA dehydrogenase PhaB from Ralstonia eutropha
Resolution	1.9 Å
Binding residue (original residue number in PDB)	G10 G13 G14 I15 G35 R40 G60 N61 V62 N88 S140 Y153 K157 P183 G184
Binding residue (residue number reindexed from 1)	G8 G11 G12 I13 G33 R38 G58 N59 V60 N86 S138 Y151 K155 P181 G182
Annotation score	4

Catalytic site (original residue number in PDB)	N112 S140 Y153 K157
Catalytic site (residue number reindexed from 1)	N110 S138 Y151 K155
Enzyme Commision number	1.1.1.36: acetoacetyl-CoA reductase.

	Molecular Function
GO:0016491	oxidoreductase activity
GO:0018454	acetoacetyl-CoA reductase activity

	Biological Process
GO:0042619	poly-hydroxybutyrate biosynthetic process

	Cellular Component
GO:0005737	cytoplasm

PDB	RCSB:4n5n, PDBe:4n5n, PDBj:4n5n
PDBsum	4n5n
PubMed	24211201
UniProt	P14697\|PHAB_CUPNH Acetoacetyl-CoA reductase (Gene Name=phaB)

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Structure of PDB 4n5n Chain B Binding Site BS01