Structure of PDB 5msv Chain B Binding Site BS01

Receptor Information
>5msv Chain B (length=514) Species: 679197 (Segniliparus rugosus ATCC BAA-974) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPVIETVQRAAAALLGAEVDPEAHFSDLGGDSLSALTYSNFLHEIFQVEV
PVSVIVSAANNLRSVAAHIEKERSDRPTFASVHGAGATTIRASDLKLEKF
LDAQTLAAAPSLPRPASEVRTVLLTGSNGWLGRFLALAWLERLVPQGGKV
VVIVRGKDDKAAKARLDSVFESGDPALLAHYEDLADKGLEVLAGDFSDAD
LGLRKADWDRLADEVDLIVHSGALVNHVLPYSQLFGPNVVGTAEVAKLAL
TKRLKPVTYLSTVAVAVGVEPSAFEEDGDIRDVSAVRSIDEGYANGYGNS
KWAGEVLLREAYEHAGLPVRVFRSDMILAHRKYTGQLNVPDQFTRLILSL
LATGIAPKSFYQLDATGGRQRAHYDGIPVDFTAEAITTLGLAGSDGYHSF
DVFNPHHDGVGLDEFVDWLVEAGHPISRVDDYAEWLSRFETSLRGLPEAQ
RQHSVLPLLHAFAQPAPAIDGSPFQTKNFQSSVQEAKVGAEHDIPHLDKA
LIVKYAEDIKQLGL
Ligand information
Ligand IDPNS
InChIInChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyJDMUPRLRUUMCTL-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
FormulaC11 H23 N2 O7 P S
Name4'-PHOSPHOPANTETHEINE
ChEMBL
DrugBankDB03912
ZINC
PDB chain5msv Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5msv Structures of carboxylic acid reductase reveal domain dynamics underlying catalysis.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		S702 V898 N899 H900 Y970 P1013 D1014 R1018 L1131
Binding residue
(residue number reindexed from 1)		S32 V225 N226 H227 Y297 P340 D341 R345 L458
Annotation score1
Enzymatic activity
Enzyme Commision number 1.2.1.-
Gene Ontology
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5msv, PDBe:5msv, PDBj:5msv
PDBsum5msv
PubMed28719588
UniProtE5XP76|CAR_SEGRC Carboxylic acid reductase (Gene Name=car)

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