Structure of PDB 1rwh Chain A Binding Site BS01

Receptor Information

>1rwh Chain A (length=754) Species: 43663 (Paenarthrobacter aurescens)

PGAAEFAALRNRWVDQITGRNVIQAGDPDFAKAITALNNKAADSLAKLDA
AAGRTSVFTDLSLAKDAEMVTTYTRLSQLATAWATPTAAVFGDAAVLAAI
KAGLADANTLCYNDRKEEVGNWWSWEIGVPRALADAMVLLHAELSAAERT
AYCAAIDHFVPDPWLQFPPKRGKITSVGANRVDLCQGIIIRSLAGEDPTK
LNHAVAGLSQVWQYVTSGDGIFRDGSFIQHSTTPYTGSYGVVLLTGLSKL
FSLLGGTAFEVSDPTRSIFFDAVEGSFAPVMINGAMADAVRGRSISREAN
TGYDLGASAIEAILLLARAMDPATAARWRGLCAGWIARDTYRPILNSASV
PRTALVKQLEATGVAPVAEATGHKLFPAMDRTMHRGPGWALSLALSSNRI
AWYECGNGENNRGYHTGSGMTYFYTSDLGQYDDAFWATANYNRLPGITVD
TTPLPDKVEGQWGAAVPADEWSGATALGEVAAVGQHLVGPGRTGLTARKS
WFVSGDVTVCLGADISTASGAKVETIVDHRNLHQGSNTLTTAAGTIAGTA
GTVEVLGDGRWVHLEGFGGYAMLDDSPLHVLRETRSGSWSGVNINGSATV
QQRNFATLYVNHGVGPVAGSYAYMVAPGASVDLTRKLLEGNKYSVIRNDA
TAQSVEFKTAKTTAATFWKPGMAGDLGASGPACVVFSRHGNELSLAVSEP
TQKAAGLTLTLPEGTWSSVLEGAGTLGTDADGRSTLTLDTTGLSGKTKLI
KLKR

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: 1rwh Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1rwh High-resolution crystal structure of Arthrobacter aurescens chondroitin AC lyase: an enzyme-substrate complex defines the catalytic mechanism
• Resolution: 1.25 Å
• Binding residue (original residue number in PDB): W125 Q169 R174 H233 W465
• Binding residue (residue number reindexed from 1): W122 Q166 R171 H230 W462
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): N183 H233 Y242 R296 E407
• Catalytic site (residue number reindexed from 1): N180 H230 Y239 R293 E404
• 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:1rwh, PDBe:1rwh, PDBj:1rwh
• PDBsum: 1rwh
• PubMed: 15003453
• UniProt: P84141