Structure of PDB 4ehc Chain A Binding Site BS01

Receptor Information
>4ehc Chain A (length=280) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSSHHHHHHSSGTLTNATVPLQLVNTTEPVVFISLNGGQMVPVLLDTGST
GLVMDSQFLTQNFGPVIGTGTAGYAGGLTYNYNTYSTTVDFGNGLLTLPT
SVNVVTSSSPGTLGNFLSRSGAVGVLGIGPNNGFPGTSSIVTAMPGLLNN
GVLIDESAGILQFGPNTLTGGITISGAPISTVAVQIDNGPLQQAPVMFDS
GGINGTIPSALASLPSGGFVPAGTTISVYTSDGQTLLYSYTTTATNTPFV
TSGGVMNTGHVPFAQQPIYVSYSPTIGTTT
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4ehc Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ehc Crystal structure of a putative aspartic proteinase domain of the Mycobacterium tuberculosis cell surface antigen PE_PGRS16
Resolution1.98 Å
Binding residue
(original residue number in PDB)		H-16 H-14 D36 D189
Binding residue
(residue number reindexed from 1)		H6 H8 D46 D199
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) F22
Catalytic site (residue number reindexed from 1) F32
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity

View graph for
Molecular Function
External links
PDB RCSB:4ehc, PDBe:4ehc, PDBj:4ehc
PDBsum4ehc
PubMed23923105
UniProtQ79FU3|PG16_MYCTU PE-PGRS family protein PE_PGRS16 (Gene Name=PE_PGRS16)

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