Structure of PDB 3amp Chain B Binding Site BS01

Receptor Information

>3amp Chain B (length=255) Species: 2336 (Thermotoga maritima)

VLMTKPGTSDFVWNGIPLSMELNLWNIKEYSGSVAMKFDGEKITFDADIQ
NLSPKEPERYVLGYPEFYYGYKPWENHTAEGSKLPVPVSSMKSFSVEVSF
DIHHEPSLPLNFAMETWLTREKYQTEASIGDVCIMVWFYFNNLTPGGEKI
EEFTIPFVLNGESVEGTWELWLAEWGWDYLAFRLKDPVKKGRVKFDVRHF
LDAAGKALSSSARVKDFEDLYFTVWEIGTEFGSPETKSAQFGWKFENFSI
DLEVR

Ligand information

• Ligand ID: GLC
• 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-DVKNGEFBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-glucopyranose;
  alpha-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL423707
• ZINC: ZINC000003861213
• PDB chain: 3amp Chain E Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3amp Crystal structure and substrate-binding mode of cellulase 12A from Thermotoga maritima
• Resolution: 1.78 Å
• Binding residue (original residue number in PDB): W26 R60 Y65 E116 W118 M136 W178 E231
• Binding residue (residue number reindexed from 1): W25 R59 Y64 E115 W117 M135 W177 E230
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.2.1.4: cellulase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
• GO:0008810 cellulase activity
• GO:0016798 hydrolase activity, acting on glycosyl bonds

Biological Process

• GO:0000272 polysaccharide catabolic process

External links

• PDB: RCSB:3amp, PDBe:3amp, PDBj:3amp
• PDBsum: 3amp
• PubMed: 21268113
• UniProt: Q60032