Structure of PDB 3evj Chain I Binding Site BS04

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 IDSGN
InChIInChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1
InChIKeyDQTRACMFIGDHSN-UKFBFLRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O
CACTVS 3.341O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1N[S](O)(=O)=O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O
ACDLabs 10.04O=S(=O)(O)OCC1OC(O)C(NS(=O)(=O)O)C(O)C1O
CACTVS 3.341O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1N[S](O)(=O)=O
FormulaC6 H13 N O11 S2
Name2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose;
N,O6-DISULFO-GLUCOSAMINE;
6-O-sulfo-N-sulfo-alpha-D-glucosamine;
2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucose;
2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose;
2-deoxy-6-O-sulfo-2-(sulfoamino)-glucose
ChEMBL
DrugBankDB03959
ZINC
PDB chain3evj Chain E Residue 5 [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)		A43 T44 N45 V48 R129
Binding residue
(residue number reindexed from 1)		A26 T27 N28 V31 R112
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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