Structure of PDB 4r9j Chain B Binding Site BS02

Receptor Information

>4r9j Chain B (length=217) Species: 9606 (Homo sapiens)

PCLTGPRTCKDLLDRGHFLSGWHTIYLPDCRPLTVLCDMDTDGGGWTVFQ
RRVDGSVDFYRDWATYKQGFGSRLGEFWLGNDNIHALTAQGTSELRVDLV
DFEDNYQFAKYRSFKVADEAEKYNLVLGAFVEGSAGDSLTFHNNQSFSTK
DQDNDLNTGNCAVMFQGAWWYKNCHVSNLNGRYLRGTHGSFANGINWKSG
KGYNYSYKVSEMKVRPA

Ligand information

• Ligand ID: 3LJ
• InChI: InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1
• InChIKey: MTDHILKWIRSIHB-UKFBFLRUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OS(=O)(=O)O
  CACTVS 3.385: N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.7.6: C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O
  CACTVS 3.385: N[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O
  ACDLabs 12.01: O=S(=O)(O)OCC1OC(O)C(N)C(O)C1O
• Formula: C6 H13 N O8 S
• Name: 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose;
  N-acetyl-6-O-sulfo-alpha-D-glucosamine;
  2-amino-2-deoxy-6-O-sulfo-alpha-D-glucose;
  2-amino-2-deoxy-6-O-sulfo-D-glucose;
  2-amino-2-deoxy-6-O-sulfo-glucose
• ZINC: ZINC000013543969
• PDB chain: 4r9j Chain B Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4r9j Human ficolin-2 recognition versatility extended: An update on the binding of ficolin-2 to sulfated/phosphated carbohydrates.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): R132 D133 T136 K221
• Binding residue (residue number reindexed from 1): R61 D62 T65 K150
• Annotation score: 1

External links

• PDB: RCSB:4r9j, PDBe:4r9j, PDBj:4r9j
• PDBsum: 4r9j
• PubMed: 25447524
• UniProt: Q15485|FCN2_HUMAN Ficolin-2 (Gene Name=FCN2)