Structure of PDB 4eng Chain A Binding Site BS05

Receptor Information

>4eng Chain A (length=210) Species: 34413 (Humicola insolens)

ADGRSTRYWNCCKPSCGWAKKAPVNQPVFSCNANFQRITDFDAKSGCEPG
GVAYSCADQTPWAVNDDFALGFAATSIAGSNEAGWCCACYELTFTSGPVA
GKKMVVQSTSTGGDLGSNHFDLNIPGGGVGIFDGCTPQFGGLPGQRYGGI
SSRNECDRFPDALKPGCYWRFDWFKNADNPSFSFRQVQCPAELVARTGCR
RNDDGNFPAV

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: 4eng Chain C Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4eng Structure determination and refinement of the Humicola insolens endoglucanase V at 1.5 A resolution.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): R7 Y8 D114 D121 G128 V129 G130 Y147
• Binding residue (residue number reindexed from 1): R7 Y8 D114 D121 G128 V129 G130 Y147
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): N10 D121
• Catalytic site (residue number reindexed from 1): N10 D121
• Enzyme Commision number: 3.2.1.4: cellulase.

Gene Ontology

Molecular Function

• GO:0008810 cellulase activity
• GO:0016798 hydrolase activity, acting on glycosyl bonds

Biological Process

• GO:0005975 carbohydrate metabolic process
• GO:0030245 cellulose catabolic process

External links

• PDB: RCSB:4eng, PDBe:4eng, PDBj:4eng
• PDBsum: 4eng
• PubMed: 15299721
• UniProt: P43316|GUN5_HUMIN Endoglucanase-5