Structure of PDB 5mst Chain A Binding Site BS01

Receptor Information
>5mst Chain A (length=631) Species: 679197 (Segniliparus rugosus ATCC BAA-974) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSLAERVARLVAIDPQAAAAVPDKAVAERATQQGLRLAQRIEAFLSGYGD
RPALAQRAFEITKDPITGRAVATLLPKFETVSYRELLERSHAIASELANH
AEAPVKAGEFIATIGFTSTDYTSLDIAGVLLGLTSVPLQTGATTDTLKAI
AEETAPAVFGASVEHLDNAVTTALATPSVRRLLVFDYRQGVDEDREAVEA
ARSRLAEAGSAVLVDTLDEVIARGRALPRVALPPATDAGDDSLSLLIYTS
TPKGAMYPERNVAQFWGGIWHNAFDDGDSAPDVPDIMVNFMPLSHVAGRI
GLMGTLSSGGTTYFIAKSDLSTFFEDYSLARPTKLFFVPRICEMIYQHYQ
SELDRIGAADGSPQAEAIKTELREKLLGGRVLTAGSGSAPMSPELTAFIE
SVLQVHLVDGYGSTEAGPVWRDRKLVKPPVTEHKLIDVPELGYFSTDSPY
PRGELAIKTQTILPGYYKRPETTAEVFDEDGFYLTGDVVAEVAPEEFVYV
DRRKNVLKLSQGEFVALSKLEAAYGTSPLVRQISVYGSSQRSYLLAVVVP
TPEALAKYGDGEAVKSALGDSLQKIAREEGLQSYEVPRDFIIETDPFTIE
NGILSDAGKTLRPKVKARYGERLEALYAQLA
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain5mst 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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PDB5mst Structures of carboxylic acid reductase reveal domain dynamics underlying catalysis.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		Y203 D234
Binding residue
(residue number reindexed from 1)		Y187 D218
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T265 F285 H315 T434 L529 K629
Catalytic site (residue number reindexed from 1) T249 F265 H295 T414 L509 K609
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:5mst, PDBe:5mst, PDBj:5mst
PDBsum5mst
PubMed28719588
UniProtE5XP76|CAR_SEGRC Carboxylic acid reductase (Gene Name=car)

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