Structure of PDB 1ofm Chain A Binding Site BS02

Receptor Information
>1ofm Chain A (length=481) Species: 984 (Pedobacter heparinus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVVASNETLYQVVKEVKPGGLVQIADGTYKDVQLIVSNSGKSGLPITIKA
LNPGKVFFTGDAKVELRGEHLILEGIWFKDGNRAIQAWKSHGPGLVAIYG
SYNRITACVFDCFDEANSAYITTSLTEDGKVPQHCRIDHCSFTDKITFDQ
VINLNNTARAIKDGSVGGPAMYHRVDHCFFSNPQKPGNAGGGIRIGYYRN
DIGRCLVDSNLFMRQDSEAEIITSKSQENVYYGNTYLNCQGTMNFRHGDH
QVAINNFYIGNDQRFGYGGMFVWGSRHVIACNYFELSETIKSRGNAALYL
NPGAMASEHALAFDMLIANNAFINVNGYAIHFNPLDERRKEYCAANRLKF
ETPHQLMLKGNLFFKDKPYVYPFFKDDYFIAGKNSWTGNVALGVEKGIPV
NISANRSAYKPVKIKDIQPIEGIALDLNALISKGITGKPLSWDEVRPYWL
KEMPGTYALTARLSADRAAKFKAVIKRNKEH
Ligand information
Ligand IDASG
InChIInChI=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
InChIKeyWHCJUIFHMJFEFZ-UIAUGNHASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O
ACDLabs 10.04O=S(=O)(O)OC1C(OC(O)C(NC(=O)C)C1O)CO
CACTVS 3.341CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O
CACTVS 3.341CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O
FormulaC8 H15 N O9 S
Name2-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
ChEMBL
DrugBankDB01872
ZINCZINC000013513371
PDB chain1ofm Chain C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ofm The Structure of Chondroitin B Lyase Complexed with Glycosaminoglycan Oligosaccharides Unravels a Calcium-Dependent Catalytic Machinery
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E245 R271 H334 R363 R364
Binding residue
(residue number reindexed from 1)		E220 R246 H309 R338 R339
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.2.19: chondroitin B lyase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0033999 chondroitin B lyase activity

View graph for
Molecular Function
External links
PDB RCSB:1ofm, PDBe:1ofm, PDBj:1ofm
PDBsum1ofm
PubMed15155751
UniProtQ46079|CSLB_PEDHD Chondroitinase-B (Gene Name=cslB)

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