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Receptor Information

>5msr Chain D (length=504) Species: 286804 (Segniliparus rugosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RPVIETVQRAAAALLGAVDPEAHFSDLGGDSLSALTYSNFLHEIFQVEVP
VSVIVSAANNLRSVAAHIEKERSSDRPTFASVHGAGATTIRASDLKLEKF
LDAQTLAAAPSLPRPASEVRTVLLTGSNGWLGRFLALAWLERLVPQGGKV
VVIVRGKDDKAAKARLDSVFESGDPALLAHYEDLADKGLEVLAGDFSDAD
LGLRKADWDRLADEVDLIVHSGALVNHVLPYSQLFGPNVVGTAEVAKLAL
TKRLKPVTYLSTVAVAVGVEPSAFEEDGDIRDVSAVRSIYANGYGNSKWA
GEVLLREAYEHAGLPVRVFRSDMILAHRKYTGQLNVPDQFTRLILSLLAT
GIAPKSFYRQRAHYDGIPVDFTAEAITTLGLAGSDGYHSFDVFNPHHDGV
GLDEFVDWLVEAGHPISRVDDYAEWLSRFETSLRGLPEAQRQHSVLPLLH
AFAQPAPAIDGSPFQTKNFQSSVQEAKVGAEHDIPHLDKALIVKYAEDIK
QLGL

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

5msr Chain D Residue 1201 [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	5msr Structures of carboxylic acid reductase reveal domain dynamics underlying catalysis.
Resolution	2.37 Å
Binding residue (original residue number in PDB)	G799 N801 G802 W803 L804 R828 R838 D868 F869 S894 A896 V898 S934 Y970 K974
Binding residue (residue number reindexed from 1)	G126 N128 G129 W130 L131 R155 R165 D195 F196 S221 A223 V225 S261 Y294 K298
Annotation score	4

Enzyme Commision number

1.2.1.-

	Molecular Function
GO:0004467	long-chain fatty acid-CoA ligase activity
GO:0005524	ATP binding
GO:0016491	oxidoreductase activity
GO:0016620	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0031177	phosphopantetheine binding
GO:0050661	NADP binding

	Biological Process
GO:0001676	long-chain fatty acid metabolic process
GO:0006629	lipid metabolic process

	Cellular Component
GO:0016020	membrane

PDB	RCSB:5msr, PDBe:5msr, PDBj:5msr
PDBsum	5msr
PubMed	28719588
UniProt	E5XP76\|CAR_SEGRC Carboxylic acid reductase (Gene Name=car)

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Structure of PDB 5msr Chain D Binding Site BS01