Structure of PDB 1hm2 Chain A Binding Site BS05

Receptor Information

>1hm2 Chain A (length=674) Species: 984 (Pedobacter heparinus)

GTAELIMKRVMLDLKKPLRNMDKVAEKNLNTLQPDGSWKDVPYKDDAMTN
WLPNNHLLQLETIIQAYIEKDSHYYGDDKVFDQISKAFKYWYDSDPKSRN
WWHNEIATPQALGEMLILMRYGKKPLDEALVHKLTERMKRGEPEKKTGAN
KTDIALHYFYRALLTSDEALLSFAVKELFYPVQFVHYEEGLQYDYSYLQH
GPQLQISSYGAVFITGVLKLANYVRDTPYALSTEKLAIFSKYYRDSYLKA
IRGSYMDFNVEGRGVSRPDILNKKAEKKRLLVAKMIDLKHTEEWADAIAR
TDSTVAAGYKIEPYHHQFWNGDYVQHLRPAYSFNVRMVSKRTRRSESGNK
ENLLGRYLSDGATNIQLRGPEYYNIMPVWEWDKIPGITSRDYLTDRPLTK
LWGEQGSNDFAGGVSDGVYGASAYALDYDSLQAKKAWFFFDKEIVCLGAG
INSNAPENITTTLNQSWLNGPVISTAGKTGRGKITTFKAQGQFWLLHDAI
GYYFPEGANLSLSTQSQKGNWFHINNSHSKDEVSGDVFKLWINHGARPEN
AQYAYIVLPGINKPEEIKKYNGTAPKVLANTNQLQAVYHQQLDMVQAIFY
TAGKLSVAGIEIETDKPCAVLIKHINGKQVIWAADPLQKEKTAVLSIRDL
KTGKTNRVKIDFPQQEFAGATVEL

Ligand information

• Ligand ID: ASG
• InChI: InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1
• InChIKey: WHCJUIFHMJFEFZ-UIAUGNHASA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O
  ACDLabs 10.04: O=S(=O)(O)OC1C(OC(O)C(NC(=O)C)C1O)CO
  CACTVS 3.341: CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O
  CACTVS 3.341: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O
• Formula: C8 H15 N O9 S
• Name: 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose;
  2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE;
  N-acetyl-4-O-sulfo-beta-D-galactosamine;
  2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactose;
  2-acetamido-2-deoxy-4-O-sulfo-D-galactose;
  2-acetamido-2-deoxy-4-O-sulfo-galactose
• DrugBank: DB01872
• ZINC: ZINC000013513371
• PDB chain: 1hm2 Chain D Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1hm2 Active site of chondroitin AC lyase revealed by the structure of enzyme-oligosaccharide complexes and mutagenesis.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): W127 Y234 R292
• Binding residue (residue number reindexed from 1): W102 Y209 R267
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): N175 H225 Y234 R288 E371
• Catalytic site (residue number reindexed from 1): N150 H200 Y209 R263 E346
• Enzyme Commision number: 4.2.2.5: chondroitin AC lyase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0016829 lyase activity
• GO:0030246 carbohydrate binding

Biological Process

• GO:0005975 carbohydrate metabolic process

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:1hm2, PDBe:1hm2, PDBj:1hm2
• PDBsum: 1hm2
• PubMed: 11327856
• UniProt: Q59288|CSLA_PEDHD Chondroitinase-AC (Gene Name=cslA)