Structure of PDB 4cmx Chain A Binding Site BS03

Receptor Information
>4cmx Chain A (length=293) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSEKEFLDLPLVSVAEIVRCRGPKVSVFPFDGTRRWFHLECNPQYDDYQQ
AALRQSIRILKMLFEHGIETVISPIFSDDLLDRGDRYIVQALEGMALLAN
DEEILSFYKEHEVHVLFYGDYKKRLPSTAQGAAVVKSFDDLTISTSSNTE
HRLCFGVFGNDAAESVAQFSISWNETHGKPPTRREIIEGYYGEYVDKADM
FIGFGRFSTFDFPLLSSGKTSLYFTVAPSYYMTETTLRRILYDHIYLRHF
RPKPDYSAMSADQLNVLRNRYRAQPDRVFGVGCVHDGIWFAEG
Ligand information
Ligand IDBHC
InChIInChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyYDSWCNNOKPMOTP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1(c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O
ACDLabs 10.04O=C(O)c1c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
FormulaC12 H6 O12
NameBENZENE HEXACARBOXYLIC ACID
ChEMBLCHEMBL1231329
DrugBankDB01681
ZINCZINC000003871689
PDB chain4cmx Chain B Residue 1297 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cmx Molecular Profiling of Mycobacterium Tuberculosis Identifies Tuberculosinyl Nucleoside Products of the Virulence-Associated Enzyme Rv3378C.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		K256 P257 Y259
Binding residue
(residue number reindexed from 1)		K253 P254 Y256
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D34 R38 Y51 Y90
Catalytic site (residue number reindexed from 1) D31 R35 Y48 Y87
Enzyme Commision number 2.5.1.153: adenosine tuberculosinyltransferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0016791 phosphatase activity
GO:0062204 (13S)-vitexifolin A synthase activity
Biological Process
GO:0016102 diterpenoid biosynthetic process
GO:0035440 tuberculosinol biosynthetic process
GO:0052572 response to host immune response

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4cmx, PDBe:4cmx, PDBj:4cmx
PDBsum4cmx
PubMed24516143
UniProtP9WJ61|TUBAT_MYCTU Tuberculosinyl adenosine transferase (Gene Name=Rv3378c)

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