Structure of PDB 3afl Chain A Binding Site BS01

Receptor Information

>3afl Chain A (length=766) Species: 176299 (Agrobacterium fabrum str. C58)

QTLLDEPRPGSLTIGYEPSEEAQPTENPPRFSWLPDIDDGARYVLRISTD
PGFTDKKTLVFEDLAWNFFTPDEALPDGHYHWCYALWDQKSATAHSNWST
VRSFEISEALPKTPLPGRSARHAAAQTSHPRLWLNSEQLSAFADAVAKDP
NHCGWAEFYEKSVEPWLERPVMPEPQPYPNNTRVATLWRQMYIDCQEVIY
AIRHLAIAGRVLGRDDLLDASRKWLLAVAAWDTKGATSRAYNDEAGFRVV
VALAWGYDWLYDHLSEDERRTVRSVLLERTREVADHVIAHARIHVFPYDS
HAVRSLSAVLTPACIALQGESDEAGEWLDYTVEFLATLYSPWAGTDGGWA
EGPHYWMTGMAYLIEAANLIRSYIGYDLYQRPFFQNTGRFPLYTKAPGTR
RANFGDDSTLGDLPGLKLGYNVRQFAGVTGNGHYQWYFDHIKADATGTEM
AFYNYGWWDLNFDDLVYRHDYPQVEAVSPADLPALAVFDDIGWATIQKDM
EDPDRHLQFVFKSSPYGSLSASHGDQNAFVLYAHGEDLAIQSGYYVAFNS
QMHLNWRRQTRSKNAVLIGGKGQYAEKDKALARRAAGRIVSVEEQPGHVR
IVGDATAAYQVANPLVQKVLRETHFVNDSYFVIVDEVECSEPQELQWLCH
TLGAPQTGRSSFRYNGRKAGFYGQFVYSSGGTPQISAVEGFPDIDPKEFE
GLDIHHHVCATVPAATRHRLVTLLVPYSLKEPKRIFSFIDDQGFSTDIYF
SDVDDERFKLSLPKQF

Ligand information

• Ligand ID: LGU
• InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4+,6+/m0/s1
• InChIKey: AEMOLEFTQBMNLQ-AZLKCVHYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1(C(C(OC(C1O)O)C(=O)O)O)O
  CACTVS 3.341: O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
  OpenEye OEToolkits 1.5.0: [C@@H]1([C@@H]([C@@H](O[C@H]([C@H]1O)O)C(=O)O)O)O
  ACDLabs 10.04: O=C(O)C1OC(O)C(O)C(O)C1O
  CACTVS 3.341: O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O
• Formula: C6 H10 O7
• Name: alpha-L-gulopyranuronic acid;
  alpha-L-guluronic acid;
  L-guluronic acid;
  guluronic acid;
  ALPHA-L-GULURONATE
• ZINC: ZINC000004097166
• PDB chain: 3afl Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3afl Crystal structure of exotype alginate lyase Atu3025 from Agrobacterium tumefaciens
• Resolution: 2.99 Å
• Binding residue (original residue number in PDB): S310 H311 F558
• Binding residue (residue number reindexed from 1): S300 H301 F548
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.2.2.-

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0047757 chondroitin-glucuronate 5-epimerase activity

Biological Process

• GO:0030204 chondroitin sulfate metabolic process
• GO:0030205 dermatan sulfate metabolic process

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:3afl, PDBe:3afl, PDBj:3afl
• PDBsum: 3afl
• PubMed: 20507980
• UniProt: A9CEJ9