Structure of PDB 3evj Chain I Binding Site BS02

Receptor Information
>3evj Chain I (length=404) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DICTAKPRDIPMNPMCIYRSPKIPEATNRRVWELSKANSRFATTFYQHLA
DSKNDNDNIFLSPLSISTAFAMTKLGACNDTLQQLMEVFKFDTISEKTSD
QIHFFFAKLNCRLYRKASSKLVSANRLFGDKSLTFNETYQDISELVYGAK
LQPLDAEQSRAAINKWVSNKTEGRITDVIPSEAINELTVLVLVNTIYFKG
LWKSKFSPENTRKELFYKADGESCSASMMYQEGKFRYRRVAEGTQVLELP
FKGDDITMVLILPKPEKSLAKVEKELTPEVLQEWLDELEEMMLVVHMPRF
RIEDGFSLKEQLQDMGLVDLFSPEKSKLPGIVADLYVSDAFHKAFLEVNE
EGSEAAASTAVVIAGRSLNPNRVTFKANRPFLVFIREVPLNTIIFMGRVA
NPCV
Ligand information
Ligand IDIDS
InChIInChI=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
InChIKeyCOJBCAMFZDFGFK-VCSGLWQLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1(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 3.341O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O
CACTVS 3.341O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O
ACDLabs 10.04O=S(=O)(OC1C(O)C(O)C(OC1O)C(=O)O)O
FormulaC6 H10 O10 S
Name2-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
ChEMBL
DrugBankDB02264
ZINCZINC000004096028
PDB chain3evj Chain E Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3evj The critical role of hinge-region expulsion in the induced-fit heparin binding mechanism of antithrombin.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R47 K114
Binding residue
(residue number reindexed from 1)		R30 K97
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0002020 protease binding
GO:0004867 serine-type endopeptidase inhibitor activity
GO:0005515 protein binding
GO:0008201 heparin binding
GO:0042802 identical protein binding
Biological Process
GO:0007596 blood coagulation
GO:0010466 negative regulation of peptidase activity
GO:0030193 regulation of blood coagulation
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005788 endoplasmic reticulum lumen
GO:0005886 plasma membrane
GO:0062023 collagen-containing extracellular matrix
GO:0070062 extracellular exosome
GO:0072562 blood microparticle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3evj, PDBe:3evj, PDBj:3evj
PDBsum3evj
PubMed19452598
UniProtP01008|ANT3_HUMAN Antithrombin-III (Gene Name=SERPINC1)

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