Structure of PDB 4c4n Chain A Binding Site BS01

Receptor Information

>4c4n Chain A (length=151) Species: 10090 (Mus musculus)

LTPLAYKQFIPNVAEKTLGASGRYEGKITRNSERFKELTPNYNPDIIFKD
EENTGADRLMTQRCKDKLNALAISVMNQWPGVKLRVTEGWDEDGHHSEES
LHYEGRAVDITTSDRDRSKYGMLARLAVEAGFDWVYYESKAHIHCSVKAE
N

Ligand information

• Ligand ID: IDS
• InChI: InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1
• InChIKey: COJBCAMFZDFGFK-VCSGLWQLSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O
  OpenEye OEToolkits 1.5.0: [C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O
  CACTVS 3.341: O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O
  CACTVS 3.341: O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O
  ACDLabs 10.04: O=S(=O)(OC1C(O)C(O)C(OC1O)C(=O)O)O
• Formula: C6 H10 O10 S
• Name: 2-O-sulfo-alpha-L-idopyranuronic acid;
  O2-SULFO-GLUCURONIC ACID;
  2-O-sulfo-alpha-L-iduronic acid;
  2-O-sulfo-L-iduronic acid;
  2-O-sulfo-iduronic acid
• DrugBank: DB02264
• ZINC: ZINC000004096028
• PDB chain: 4c4n Chain C Residue 5

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4c4n Structural Insights Into Proteoglycan-Shaped Hedgehog Signaling.
• Resolution: 2.36 Å
• Binding residue (original residue number in PDB): K88 R124 R154
• Binding residue (residue number reindexed from 1): K49 R85 R115
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.10,Kd=0.8uM

Enzymatic activity

• Enzyme Commision number: 3.1.-.-

Gene Ontology

Biological Process

• GO:0007267 cell-cell signaling
• GO:0007275 multicellular organism development

External links

• PDB: RCSB:4c4n, PDBe:4c4n, PDBj:4c4n
• PDBsum: 4c4n
• PubMed: 24062467
• UniProt: Q62226|SHH_MOUSE Sonic hedgehog protein (Gene Name=Shh)