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Receptor Information

>5msp Chain A (length=512) Species: 679197 (Segniliparus rugosus ATCC BAA-974) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PVIETVQRAAAALLGASAAEVDPEAHFSDLGGDSLSALTYSNFLHEIFQV
EVPVSVIVSAANNLRSVAAHIEKERSSDRPTFASVHGAGATTIRASDLKL
EKFLDAQTLAAAPSLPRPASEVRTVLLTGSNGWLGRFLALAWLERLVPQG
GKVVVIVRGKDDKAAKARLDSVFESGDPALLAHYEDLADKGLEVLAGDFS
DADLGLRKADWDRLADEVDLIVHSGALVNHVLPYSQLFGPNVVGTAEVAK
LALTKRLKPVTYLSTVAVAVGVEPSAFEEDGDIRDVSAVRSINGYGNSKW
AGEVLLREAYEHAGLPVRVFRSDMILAHRKYTGQLNVPDQFTRLILSLLA
TGIAPKSFYQLDATGGRQRAHYDGIPVDFTAEAITTLGLAGSDGYHSFDV
FNPHHDGVGLDEFVDWLVEAGHPISRVDDYAEWLSRFETSLRGLPEAQRQ
HSVLPLLHAFAQPAPAIDGSPFQTKNFQSSVQEAKVGAEHDIPHLDKALI
VKYAEDIKQLGL

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

5msp Chain A 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	5msp Structures of carboxylic acid reductase reveal domain dynamics underlying catalysis.
Resolution	2.41 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)	G129 N131 G132 W133 L134 R158 R168 D198 F199 S224 A226 V228 S264 Y295 K299
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:5msp, PDBe:5msp, PDBj:5msp
PDBsum	5msp
PubMed	28719588
UniProt	E5XP76\|CAR_SEGRC Carboxylic acid reductase (Gene Name=car)

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Structure of PDB 5msp Chain A Binding Site BS01