Structure of PDB 1up3 Chain A Binding Site BS01

Receptor Information

>1up3 Chain A (length=293) Species: 83332 (Mycobacterium tuberculosis H37Rv)

ANPLAGKPFYVDPASAAMVAARNANPPNAELTSVANTPQSYWLDQAFPPA
TVGGTVARYTGAAQAAGAMPVLTLYGIPHRDCGSYASGGFATGTDYRGWI
DAVASGLGSSPATIIVEPDALAMADCLSPDQRQERFDLVRYAVDTLTRDP
AAAVYVDAGHSRWLSAEAMAARLNDVGVGRARGFSLNVSNFYTTDEEIGY
GEAISGLTNGSHYVIDTSRNGAGPAPDAPLNWCNPSGRALGAPPTTATAG
AHADAYLWIKRPGESDGTCGRGEPQAGRFVSQYAIDLAHNAGQ

Ligand information

• Ligand ID: BGC
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
• InChIKey: WQZGKKKJIJFFOK-VFUOTHLCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.7.6: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: beta-D-glucopyranose;
  beta-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL1614854
• DrugBank: DB02379
• ZINC: ZINC000003833800
• PDB chain: 1up3 Chain B Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1up3 Mycobacterium Tuberculosis Strains Possess Functional Cellulases.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): H247 W250 W319
• Binding residue (residue number reindexed from 1): H160 W163 W232
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Y162 R167 D168 S174 D206 D353
• Catalytic site (residue number reindexed from 1): Y75 R80 D81 S87 D119 D266
• Enzyme Commision number: 3.2.1.-

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds

Biological Process

• GO:0030245 cellulose catabolic process

External links

• PDB: RCSB:1up3, PDBe:1up3, PDBj:1up3
• PDBsum: 1up3
• PubMed: 15824123
• UniProt: Q79G13