Structure of PDB 4d5g Chain A Binding Site BS02

Receptor Information
>4d5g Chain A (length=586) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIKRGADLIVEALEEYGTEQVVGFIGATSHFVADAFSKSHLGKRVINPAT
ELGGAWMVNGYNYVKDRSAAVGAWHCVGNLLLHAAMQEARTGRIPAVHIG
LNSDGRLAGRSEAAQQVPWQSFTPIARSTQRVERLDKVGEAIHEAFRVAE
GHPAGPAYVDIPFDLTADQIDDKALVPRGATRAKSVLHAPNEDVREAAAQ
LVAAKNPVILAGGGVARSGGSEALLKLAEMVGVPVVTTSTGAGVFPETHA
LAMGSAGFCGWKSANDMMAAADFVLVLGSRLSDWGIAQGYITKMPKFVHV
DTDPAVLGTFYFPLLSVVADAKTFMEQLIEVLPGTSGFKAVRYQERENFR
QATEFRAAWDGWVREQESGDGMPASMFRAMAEVRKVQRPEDIIVTDIGNH
TLPMFGGAILQRPRRLVTSMAEGILGCGFPMALGAQLAEPNSRVFLGTGD
GALYYHFNEFRVAVEHKLPVITMVFTNESYGANWTLMNHQFGQNNWTEFM
NPDWVGIAKAFGAYGESVRETGDIAGALQRAIDSGKPALIEIPVSKTQGL
ASDPVGGVGPNLLLKGREIPVDTGGSMYPGENLLHL
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain4d5g Chain A Residue 1589 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4d5g Extended Reaction Scope of Thiamine Diphosphate Dependent Cyclohexane-1,2-Dione Hydrolase: From C-C Bond Cleavage to C-C Bond Ligation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I398 G399 N400 H401 L426 G450 D451 G452 A453 Y456 N478 S480 Y481 G482 N484
Binding residue
(residue number reindexed from 1)		I397 G398 N399 H400 L425 G449 D450 G451 A452 Y455 N477 S479 Y480 G481 N483
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F25 G27 A28 T29 S30 E52 W75 A115 Q116 F164 F259 G286 I398 G424 L426 D451 N478 S480 Y481 A483 N484 L487 K547
Catalytic site (residue number reindexed from 1) F24 G26 A27 T28 S29 E51 W74 A114 Q115 F163 F258 G285 I397 G423 L425 D450 N477 S479 Y480 A482 N483 L486 K546
Enzyme Commision number 3.7.1.11: cyclohexane-1,2-dione hydrolase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003984 acetolactate synthase activity
GO:0016787 hydrolase 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
GO:0019752 carboxylic acid metabolic process
Cellular Component
GO:0005948 acetolactate synthase complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4d5g, PDBe:4d5g, PDBj:4d5g
PDBsum4d5g
PubMed25382418
UniProtP0CH62|CHDH_AZOSP Cyclohexane-1,2-dione hydrolase

[Back to BioLiP]