Structure of PDB 1xny Chain A Binding Site BS02

Receptor Information
>1xny Chain A (length=521) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIHTTAGKLADLRRRIEEATHAGSARAVEKQHAKGKLTARERIDLLLDEG
SFVELDEFARHRSTNFGLDANRPYGDGVVTGYGTVDGRPVAVFSQDFTVF
GGALGEVYGQKIVKVMDFALKTGCPVVGINDSGGARIQEGVASLGAYGEI
FRRNTHASGVIPQISLVVGPCAGGAVYSPAITDFTVMVDQTSHMFITGPD
VIKTVTGEDVGFEELGGARTHNSTSGVAHHMAGDEKDAVEYVKQLLSYLP
SNNLSEPPAFPEEADLAVTDEDAELDTIVPDSANQPYDMHSVIEHVLDDA
EFFETQPLFAPNILTGFGRVEGRPVGIVANQPMQFAGCLDITASEKAARF
VRTCDAFNVPVLTFVDVPGFLPGVDQEHDGIIRRGAKLIFAYAEATVPLI
TVITRKAFGGAYDVMGSKHLGADLNLAWPTAQIAVMGAQGAVNILHRRTI
ADAGDDAEATRARLIQEYEDALLNPYTAAERGYVDAVIMPSDTRRHIVRG
LRQLRTKRESLPPKKHGNIPL
Ligand information
Ligand IDBTN
InChIInChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChIKeyYBJHBAHKTGYVGT-ZKWXMUAHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
CACTVS 3.385OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)O
OpenEye OEToolkits 1.7.6C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
OpenEye OEToolkits 1.7.6C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
FormulaC10 H16 N2 O3 S
NameBIOTIN
ChEMBLCHEMBL857
DrugBankDB00121
ZINCZINC000035024346
PDB chain1xny Chain A Residue 5602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xny Crystal Structure of the beta-Subunit of Acyl-CoA Carboxylase: Structure-Based Engineering of Substrate Specificity
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G378 F379 F417 G418 G419 A420
Binding residue
(residue number reindexed from 1)		G369 F370 F408 G409 G410 A411
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A144 G182 G183 F379 G419 A420
Catalytic site (residue number reindexed from 1) A135 G173 G174 F370 G410 A411
Enzyme Commision number 6.4.1.3: propionyl-CoA carboxylase.
Gene Ontology
Molecular Function
GO:0003989 acetyl-CoA carboxylase activity
GO:0004658 propionyl-CoA carboxylase activity
GO:0016874 ligase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
Cellular Component
GO:0009317 acetyl-CoA carboxylase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1xny, PDBe:1xny, PDBj:1xny
PDBsum1xny
PubMed15518551
UniProtQ9X4K7

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