Structure of PDB 3evj Chain I Binding Site BS01

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 IDZDO
InChIInChI=1S/C7H15NO11S2/c1-17-7-4(8-20(11,12)13)6(10)5(9)3(19-7)2-18-21(14,15)16/h3-10H,2H2,1H3,(H,11,12,13)(H,14,15,16)/t3-,4-,5-,6-,7+/m1/s1
InChIKeyUWLKUQLVRABNAG-GKHCUFPYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COC1C(C(C(C(O1)COS(=O)(=O)O)O)O)NS(=O)(=O)O
ACDLabs 12.01O=S(=O)(O)OCC1OC(OC)C(NS(=O)(=O)O)C(O)C1O
CACTVS 3.370CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O
CACTVS 3.370CO[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O
OpenEye OEToolkits 1.7.6CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O)O)NS(=O)(=O)O
FormulaC7 H15 N O11 S2
Namemethyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside
ChEMBL
DrugBank
ZINC
PDB chain3evj Chain E Residue 1 [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)		E113 K114
Binding residue
(residue number reindexed from 1)		E96 K97
Annotation score1
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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