Structure of PDB 7pt3 Chain A Binding Site BS04

Receptor Information
>7pt3 Chain A (length=574) Species: 1120948 (Actinomycetospora chiangmaiensis DSM 45062) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARQSVPVASLVAEFLQEHGVDRVFGLQGGHIQPIWDQLARRGVRIVDVRD
EGSAVHMAHAHTELTGQTAVAMVTAGPGVTNTVTAVANASVSRIPLLVIG
GCPPIPQSNMGPLQDIPHTAILEPITRLARTLRSADQVLREFDEAWARAS
GDRGEPGPVYLEIPTDVLRRDVPPALQMREHLRAKPKRRPQPHPDDVAAV
ADLIRAAEKPAIISGRGARTTDGTDLVRLLDASGAAYLDTQESRGLVPDS
HPAAVGSARSAVMRDTDLLITVGRQLDYQLGMGSPAVFPHAKVVRIADTA
SELIDNRRGEVEILAEPGAALAAIADALKDHTPDTSWRDELKAKHRKRAE
DYRQALHSTENGADGHIHPNRIFGALDALDGDVLDLGETIMIADGGDLLS
FGRLGITKARRYLDAGAFGCLGVATPFAIGAALAYPDRPVVAVTGDGAFG
ITATEIDTAVRHDAKIVVIVSNNRAWNIARYDQAENYGLVVGTDLADSDY
AGVARAFGAHGERVTDPAELEGAIRRALANAPALVDVVTTQDAASPDSGK
GLGFVPDYQALTPWNDAEVARRQE
Ligand information
Ligand IDTPW
InChIInChI=1S/C13H19N3O7P2S/c1-8-11(5-10-6-15-9(2)16-13(10)14)7-26-12(8)3-4-22-25(20,21)23-24(17,18)19/h6-7H,3-5H2,1-2H3,(H,20,21)(H2,14,15,16)(H2,17,18,19)
InChIKeyIOGGWTLVIZLGGZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1scc(c1C)Cc2c(nc(nc2)C)N
CACTVS 3.341Cc1ncc(Cc2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
CACTVS 3.341Cc1ncc(Cc2csc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(csc1CCOP(=O)(O)OP(=O)(O)O)Cc2cnc(nc2N)C
OpenEye OEToolkits 1.5.0Cc1c(csc1CCO[P@@](=O)(O)OP(=O)(O)O)Cc2cnc(nc2N)C
FormulaC13 H19 N3 O7 P2 S
Name2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLTHIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE;
3-DEAZA-THDP
ChEMBLCHEMBL1236381
DrugBank
ZINCZINC000038653211
PDB chain7pt3 Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7pt3 Mechanistic details of the actinobacterial lyase-catalyzed degradation reaction of 2-hydroxyisobutyryl-CoA.
Resolution1.625 Å
Binding residue
(original residue number in PDB)		E65 T88
Binding residue
(residue number reindexed from 1)		E51 T74
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.-.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003984 acetolactate synthase activity
GO:0016829 lyase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process
Cellular Component
GO:0005948 acetolactate synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7pt3, PDBe:7pt3, PDBj:7pt3
PDBsum7pt3
PubMed34952003
UniProtP0DUV9|HACL_ACTC0 2-hydroxyacyl-CoA lyase

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