Structure of PDB 1xny Chain A Binding Site BS01

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 ID1VU
InChIInChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
InChIKeyQAQREVBBADEHPA-IEXPHMLFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CC
CACTVS 3.385CCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC24 H40 N7 O17 P3 S
Namepropionyl Coenzyme A
ChEMBL
DrugBankDB02912
ZINCZINC000008551120
PDB chain1xny Chain A Residue 5601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		F109 A112 G142 G143 A144 R145 I146 Q147 Y156 G182 G183
Binding residue
(residue number reindexed from 1)		F100 A103 G133 G134 A135 R136 I137 Q138 Y147 G173 G174
Annotation score4
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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