Structure of PDB 1nq9 Chain L Binding Site BS01

Receptor Information
>1nq9 Chain L (length=413) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDICTAKPRDIPMNPMCIYRSPSEQKIPEATNRRVWELSKANSRFATTFY
QHLADSKNDNDNIFLSPLSISTAFAMTKLGACNDTLQQLMEVFKFDTISE
KTSDQIHFFFAKLNCRLYRKKSSKLVSANRLFGDKSLTFNETYQDISELV
YGAKLQPLDFKENAEQSRAAINKWVSNKTEGRITDVIPSEAINELTVLVL
VNTIYFKGLWKSKFSPENTRKELFYKADGESCSASMMYQEGKFRYRRVAE
GTQVLELPFKGDDITMVLILPKPEKSLAKVEKELTPEVLQEWLDELEEMM
LVVHMPRFRIEDGFSLKEQLQDMGLVDLFSPEKSKLPGIVAEGRDDLYVS
DAFHKAFLEVNEEGSEAAASTAVVIAGRSLNPNTFKANRPFLVFIREVPL
NTIIFMGRVANPC
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 chain1nq9 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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PDB1nq9 Crystal Structure of Antithrombin in a Heparin-Bound Intermediate State
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R47 S112 K114
Binding residue
(residue number reindexed from 1)		R34 S99 K101
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
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Cellular Component
External links
PDB RCSB:1nq9, PDBe:1nq9, PDBj:1nq9
PDBsum1nq9
PubMed12873131
UniProtP01008|ANT3_HUMAN Antithrombin-III (Gene Name=SERPINC1)

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