Structure of PDB 1sr5 Chain A Binding Site BS04

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 IDU9G
InChIInChI=1S/C8H16O9S/c1-14-6-5(9)4(3-16-18(11,12)13)17-8(10)7(6)15-2/h4-10H,3H2,1-2H3,(H,11,12,13)/t4-,5-,6+,7-,8+/m1/s1
InChIKeySYRNRUURZIIPLL-CBQIKETKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC)O)COS(=O)(=O)O)O
CACTVS 3.385CO[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1OC
ACDLabs 12.01OC1C(OC(C(C1OC)OC)O)COS(O)(=O)=O
OpenEye OEToolkits 2.0.7COC1C(C(OC(C1OC)O)COS(=O)(=O)O)O
CACTVS 3.385CO[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1OC
FormulaC8 H16 O9 S
Name2,3-di-O-methyl-6-O-sulfo-alpha-D-glucopyranose
ChEMBL
DrugBank
ZINCZINC000006483310
PDB chain1sr5 Chain D Residue 5 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1sr5 The ternary complex of antithrombin-anhydrothrombin-heparin reveals the basis of inhibitor specificity.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		A43 T44 N45 V48 K125 R129
Binding residue
(residue number reindexed from 1)		A28 T29 N30 V33 K110 R114
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

View graph for
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)

[Back to BioLiP]