Structure of PDB 3e7j Chain A Binding Site BS01

Receptor Information
>3e7j Chain A (length=743) Species: 984 (Pedobacter heparinus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVVWKDVDGVSMPIPPKTHPRLYLREQQVPDLKNRMNDPKLKKVWADMIK
MQEDWKPADIPEVKDFRFYFNQKGLTVRVELMALNYLMTKDPKVGREAIT
SIIDTLETATFKPAGDISRGIGLFMVTGAIVYDWCYDQLKPEEKTRFVKA
FVRLAKMLECGYPPVKDKSIVGAASEWMIMRDLLSVGIAIYDEFPEMYNL
AAGRFFKEHLVARNWFYPSHNYHQGMSALNVRFTNDLFALWILDRMGAGN
VFNPGQQFILYDAIYKRRPDGQILAGGDVDYSRKKPKYYTMPALLAGSYY
KDEYLNYEFLKDPNVEPHCKLFEFLWRDTQLGSRKPDDLPLSRYSGSPFG
WMIARTGWGPESVIAEMKVNEYSFLNHQHQDAGAFQIYYKGPLAIDAGSY
TGSSGGYNSPHNKNFFKRTIAHNSLLIYDPKETFSSSGYGGSDHTDFAAN
DGGQRLPGKGWIAPRDLKEMLAGDFRTGKILAQGFGPDNQTPDYTYLKGD
ITAAYSAKVKEVKRSFLFLNLKDAKVPAAMIVFDKVVASNPDFKKFWLLH
SIEQPEIKGNQITIKRTKNGDSGMLVNTALLPDAANSNITSIGGKGKDFW
VFGTNYTNDPKPGTDEALERGEWRVEITPKKAAAEDYYLNVIQIADNTQQ
KLHEVKRIDGDKVVGVQLADRIVTFSKTSETVDRPFGFSVVGKGTFKFVM
TDLLPGTWQVLKDGKILYPALSAKGDDGALYFEGTEGTYRFLR
Ligand information
Ligand IDGCU
InChIInChI=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
InChIKeyAEMOLEFTQBMNLQ-WAXACMCWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O
CACTVS 3.341O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1(C(C(OC(C1O)O)C(=O)O)O)O
CACTVS 3.341O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
ACDLabs 10.04O=C(O)C1OC(O)C(O)C(O)C1O
FormulaC6 H10 O7
Namealpha-D-glucopyranuronic acid;
alpha-D-glucuronic acid;
D-glucuronic acid;
glucuronic acid
ChEMBL
DrugBank
ZINCZINC000004213449
PDB chain3e7j Chain C Residue 2 [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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PDB3e7j Catalytic mechanism of heparinase II investigated by site-directed mutagenesis and the crystal structure with its substrate.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D145 H406 Y429
Binding residue
(residue number reindexed from 1)		D116 H377 Y400
Annotation score4
Enzymatic activity
Enzyme Commision number 4.2.2.7: heparin lyase.
4.2.2.8: heparin-sulfate lyase.
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:3e7j, PDBe:3e7j, PDBj:3e7j
PDBsum3e7j
PubMed20404324
UniProtC6XZB6|HEPB_PEDHD Heparin and heparin-sulfate lyase (Gene Name=hepB)

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