Structure of PDB 1rwf Chain A Binding Site BS02

Receptor Information
>1rwf Chain A (length=754) Species: 43663 (Paenarthrobacter aurescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGAAEFAALRNRWVDQITGRNVIQAGDPDFAKAITALNNKAADSLAKLDA
AAGRTSVFTDLSLAKDAEMVTTYTRLSQLATAWATPTAAVFGDAAVLAAI
KAGLADANTLCYNDRKEEVGNWWSWEIGVPRALADAMVLLHAELSAAERT
AYCAAIDHFVPDPWLQFPPKRGKITSVGANRVDLCQGIIIRSLAGEDPTK
LNHAVAGLSQVWQYVTSGDGIFRDGSFIQHSTTPYTGSYGVVLLTGLSKL
FSLLGGTAFEVSDPTRSIFFDAVEGSFAPVMINGAMADAVRGRSISREAN
TGYDLGASAIEAILLLARAMDPATAARWRGLCAGWIARDTYRPILNSASV
PRTALVKQLEATGVAPVAEATGHKLFPAMDRTMHRGPGWALSLALSSNRI
AWYECGNGENNRGYHTGSGMTYFYTSDLGQYDDAFWATANYNRLPGITVD
TTPLPDKVEGQWGAAVPADEWSGATALGEVAAVGQHLVGPGRTGLTARKS
WFVSGDVTVCLGADISTASGAKVETIVDHRNLHQGSNTLTTAAGTIAGTA
GTVEVLGDGRWVHLEGFGGYAMLDDSPLHVLRETRSGSWSGVNINGSATV
QQRNFATLYVNHGVGPVAGSYAYMVAPGASVDLTRKLLEGNKYSVIRNDA
TAQSVEFKTAKTTAATFWKPGMAGDLGASGPACVVFSRHGNELSLAVSEP
TQKAAGLTLTLPEGTWSSVLEGAGTLGTDADGRSTLTLDTTGLSGKTKLI
KLKR
Ligand information
Ligand IDGCT
InChIInChI=1S/C6H10O5/c7-3-1-5(6(9)10)11-2-4(3)8/h3-5,7-8H,1-2H2,(H,9,10)/t3-,4-,5-/m0/s1
InChIKeyYRPRHLNMFWDGSL-YUPRTTJUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](CO[C@@H]1C(=O)O)O)O
CACTVS 3.341O[C@H]1CO[C@@H](C[C@@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1C(C(COC1C(=O)O)O)O
CACTVS 3.341O[CH]1CO[CH](C[CH]1O)C(O)=O
ACDLabs 10.04O=C(O)C1OCC(O)C(O)C1
FormulaC6 H10 O5
Name2,6-anhydro-3-deoxy-L-xylo-hexonic acid;
4,5-DIHYDROXY-TETRAHYDRO-PYRAN-2-CARBOXYLIC ACID
ChEMBL
DrugBankDB02227
ZINC
PDB chain1rwf Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rwf High-resolution crystal structure of Arthrobacter aurescens chondroitin AC lyase: an enzyme-substrate complex defines the catalytic mechanism
Resolution1.45 Å
Binding residue
(original residue number in PDB)		N124 W126 N183 H233 Y242 N410
Binding residue
(residue number reindexed from 1)		N121 W123 N180 H230 Y239 N407
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rwf, PDBe:1rwf, PDBj:1rwf
PDBsum1rwf
PubMed15003453
UniProtP84141

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