Structure of PDB 1azx Chain I Binding Site BS01

Receptor Information
>1azx Chain I (length=417) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSPVDICTAKPRDIPMNPMCIYRSKIPEATNRRVWELSKANSRFATTFYQ
HLADSKNDNDNIFLSPLSISTAFAMTKLGACNDTLQQLMEVFKFDTISEK
TSDQIHFFFAKLNCRLYRKANKSSKLVSANRLFGDKSLTFNETYQDISEL
VYGAKLQPLDFKENAEQSRAAINKWVSNKTEGRITDVIPSEAINELTVLV
LVNTIYFKGLWKSKFSPENTRKELFYKADGESCSASMMYQEGKFRYRRVA
EGTQVLELPFKGDDITMVLILPKPEKSLAKVEKELTPEVLQEWLDELEEM
MLVVHMPRFRIEDGFSLKEQLQDMGLVDLFSPEKSKLPGIVAEGRDDLYV
SDAFHKAFLEVNEEGSEAAASTAVVIAGRSLNPNRVTFKANRPFLVFIRE
VPLNTIIFMGRVANPCV
Ligand information
Ligand IDZ9L
InChIInChI=1S/C7H14O15S3/c1-18-7-6(22-25(15,16)17)5(21-24(12,13)14)4(8)3(20-7)2-19-23(9,10)11/h3-8H,2H2,1H3,(H,9,10,11)(H,12,13,14)(H,15,16,17)/t3-,4-,5+,6-,7+/m1/s1
InChIKeyKOFWJYYHIXJXAE-ZFYZTMLRSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CO[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O[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)OS(=O)(=O)O)OS(=O)(=O)O
CACTVS 3.370CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
ACDLabs 12.01O=S(=O)(O)OCC1OC(OC)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1O
OpenEye OEToolkits 1.7.6COC1C(C(C(C(O1)COS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O
FormulaC7 H14 O15 S3
Namemethyl 2,3,6-tri-O-sulfo-alpha-D-glucopyranoside
ChEMBL
DrugBank
ZINC
PDB chain1azx Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1azx The anticoagulant activation of antithrombin by heparin.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		R46 R47 S112 E113 K114
Binding residue
(residue number reindexed from 1)		R32 R33 S98 E99 K100
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:1azx, PDBe:1azx, PDBj:1azx
PDBsum1azx
PubMed9405673
UniProtP01008|ANT3_HUMAN Antithrombin-III (Gene Name=SERPINC1)

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