Structure of PDB 2mvv Chain A Binding Site BS01

Receptor Information
>2mvv Chain A (length=86) Species: 100226 (Streptomyces coelicolor A3(2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MATLLTTDDLRRALVESAGETDGTDLSGDFLDLRFEDIGYDSLALMETAA
RLESRYGVSIPDDVAGRVDTPRELLDLINGALAEAA
Ligand information
Ligand IDSXR
InChIInChI=1S/C22H35N2O7PS/c1-22(2,16-31-32(29)30)20(27)21(28)24-12-10-19(26)23-13-15-33-14-11-18(25)9-8-17-6-4-3-5-7-17/h3-7,20,27,29-30H,8-16H2,1-2H3,(H,23,26)(H,24,28)/t20-/m1/s1
InChIKeyFUUCQARVEOTYOO-HXUWFJFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(COP(O)O)[CH](O)C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)(COP(O)O)C(C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1)O
OpenEye OEToolkits 1.7.6CC(C)(COP(O)O)[C@@H](C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1)O
CACTVS 3.385CC(C)(COP(O)O)[C@H](O)C(=O)NCCC(=O)NCCSCCC(=O)CCc1ccccc1
ACDLabs 12.01O=C(NCCC(=O)NCCSCCC(=O)CCc1ccccc1)C(O)C(C)(C)COP(O)O
FormulaC22 H35 N2 O7 P S
NameN~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide
ChEMBL
DrugBank
ZINCZINC000263620442
PDB chain2mvv Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2mvv ACP-ligand recognition: Selection of derivatized aromatic biosynthetic intermediates
ResolutionN/A
Binding residue
(original residue number in PDB)		S42 L43 L45 M46 A65
Binding residue
(residue number reindexed from 1)		S42 L43 L45 M46 A65
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000035 acyl binding
GO:0000036 acyl carrier activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0009245 lipid A biosynthetic process
GO:0017000 antibiotic biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2mvv, PDBe:2mvv, PDBj:2mvv
PDBsum2mvv
PubMed
UniProtQ02054|ACPX_STRCO Actinorhodin polyketide synthase acyl carrier protein (Gene Name=SCO5089)

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