Structure of PDB 2fut Chain A Binding Site BS02

Receptor Information

>2fut Chain A (length=743) Species: 984 (Pedobacter heparinus)

DVVWKDVDGVSMPIPPKTHPRLYLREQQVPDLKNRMNDPKLKKVWADMIK
MQEDWKPADIPEVKDFRFYFNQKGLTVRVELMALNYLMTKDPKVGREAIT
SIIDTLETATFKPAGDISRGIGLFMVTGAIVYDWCYDQLKPEEKTRFVKA
FVRLAKMLECGYPPVKDKSIVGHASEWMIMRDLLSVGIAIYDEFPEMYNL
AAGRFFKEHLVARNWFYPSHNYHQGMSYLNVRFTNDLFALWILDRMGAGN
VFNPGQQFILYDAIYKRRPDGQILAGGDVDYSRKKPKYYTMPALLAGSYY
KDEYLNYEFLKDPNVEPHCKLFEFLWRDTQLGSRKPDDLPLSRYSGSPFG
WMIARTGWGPESVIAEMKVNEYSFLNHQHQDAGAFQIYYKGPLAIDAGSY
TGSSGGYNSPHNKNFFKRTIAHNSLLIYDPKETFSSSGYGGSDHTDFAAN
DGGQRLPGKGWIAPRDLKEMLAGDFRTGKILAQGFGPDNQTPDYTYLKGD
ITAAYSAKVKEVKRSFLFLNLKDAKVPAAMIVFDKVVASNPDFKKFWLLH
SIEQPEIKGNQITIKRTKNGDSGMLVNTALLPDAANSNITSIGGKGKDFW
VFGTNYTNDPKPGTDEALERGEWRVEITPKKAAAEDYYLNVIQIADNTQQ
KLHEVKRIDGDKVVGVQLADRIVTFSKTSETVDRPFGFSVVGKGTFKFVM
TDLLPGTWQVLKDGKILYPALSAKGDDGALYFEGTEGTYRFLR

Ligand information

• Ligand ID: UAP
• InChI: InChI=1S/C6H8O9S/c7-2-1-3(5(8)9)14-6(10)4(2)15-16(11,12)13/h1-2,4,6-7,10H,(H,8,9)(H,11,12,13)/t2-,4+,6+/m0/s1
• InChIKey: VJIMUKBSNUBECH-YKKSOZKNSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C1=C(OC(C(C1O)OS(=O)(=O)O)O)C(=O)O
  CACTVS 3.370: O[CH]1OC(=C[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O
  CACTVS 3.370: O[C@@H]1OC(=C[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O
  ACDLabs 12.01: O=C(O)C=1OC(O)C(OS(=O)(=O)O)C(O)C=1
  OpenEye OEToolkits 1.7.6: C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)C(=O)O
• Formula: C6 H8 O9 S
• Name: 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid;
  4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enuronic acid;
  4-deoxy-2-O-sulfo-L-threo-hex-4-enuronic acid;
  4-deoxy-2-O-sulfo-threo-hex-4-enuronic acid
• DrugBank: DB03981
• ZINC: ZINC000005834516
• PDB chain: 2fut Chain C Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2fut Crystal Structure of Heparinase II from Pedobacter heparinus and Its Complex with a Disaccharide Product.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): D145 E205 Y257 R261 H406 Y429 Y436
• Binding residue (residue number reindexed from 1): D116 E176 Y228 R232 H377 Y400 Y407
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.2.2.7: heparin lyase.
  4.2.2.8: heparin-sulfate lyase.

Gene Ontology

Molecular Function

• GO:0016829 lyase activity

External links

• PDB: RCSB:2fut, PDBe:2fut, PDBj:2fut
• PDBsum: 2fut
• PubMed: 16565082
• UniProt: C6XZB6|HEPB_PEDHD Heparin and heparin-sulfate lyase (Gene Name=hepB)