Structure of PDB 1sr5 Chain A Binding Site BS02

Receptor Information
>1sr5 Chain A (length=409) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDICTAKPRDIPMNPMCIYRSPQKIPEATNRRVWELSKANSRFATTFYQH
LADSKNDNDNIFLSPLSISTAFAMTKLGACNDTLQQLMEVFKFDTISEKT
SDQIHFFFAKLNCRLYRKANKSSKLVSANRLFGDKSLTFNETYQDISELV
YGAKLQPLDFKENAEQSRAAINKWVSNKTEGRITDVIPSEAINELTVLVL
VNTIYFKGLWKSKFSPENTRKELFYKADGESCSASMMYQEGKFRYRRVAE
GTQVLELPFKGDDITMVLILPKPEKSLAKVEKELTPEVLQEWLDELEEMM
LVVHMPRFRIEDGFSLKEQLQDMGLVDLFSPEKSKLPGIDDLYVSDAFHK
AFLEVNEEGAAASTAVVIAGRSLNPNRVTFKANRPFLVFIREVPLNTIIF
MGRVANPCV
Ligand information
Ligand IDU9J
InChIInChI=1S/C8H16O7/c1-13-4-3(9)5(7(10)11)15-8(12)6(4)14-2/h3-12H,1-2H3/t3-,4-,5+,6+,8+/m0/s1
InChIKeyABSMSNIBELWCOB-XLIHNKEPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CO[C@H]1[C@@H]([C@@H](O[C@H]([C@@H]1OC)O)C(O)O)O
CACTVS 3.385CO[C@H]1[C@H](O)O[C@@H](C(O)O)[C@@H](O)[C@@H]1OC
CACTVS 3.385CO[CH]1[CH](O)O[CH](C(O)O)[CH](O)[CH]1OC
OpenEye OEToolkits 2.0.7COC1C(C(OC(C1OC)O)C(O)O)O
ACDLabs 12.01OC1C(OC(C(C1OC)OC)O)C(O)O
FormulaC8 H16 O7
Name(2R,3R,4S,5S,6R)-6-(dihydroxymethyl)-3,4-dimethoxytetrahydro-2H-pyran-2,5-diol
ChEMBL
DrugBank
ZINC
PDB chain1sr5 Chain D Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1sr5 The ternary complex of antithrombin-anhydrothrombin-heparin reveals the basis of inhibitor specificity.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		R47 K114
Binding residue
(residue number reindexed from 1)		R32 K99
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1sr5, PDBe:1sr5, PDBj:1sr5
PDBsum1sr5
PubMed15311268
UniProtP01008|ANT3_HUMAN Antithrombin-III (Gene Name=SERPINC1)

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