Structure of PDB 3kcg Chain I Binding Site BS04

Receptor Information
>3kcg Chain I (length=419) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPVDICTAKPRDIPMNPMCIYRSPEQKIPEATNRRVWELSKANSRFATTF
YQHLADSKNDNDNIFLSPLSISTAFAMTKLGACNDTLQQLMEVFKFDTIS
EKTSDQIHFFFAKLNCRLYRKANKASKLVSANRLFGDKSLTFNETYQDIS
ELVYGAKLQPLDFKENAEQSRAAINKWVSNKTEGRITDVIPSEAINELTV
LVLVNTIYFKGLWKSKFSPENTRKELFYKADGESCSASMMYQEGKFRYRR
VAEGTQVLELPFKGDDITMVLILPKPEKSLAKVEKELTPEVLQEWLDELE
EMMLVVHMPRFRIEDGFSLKEQLQDMGLVDLFSPEKSKLPGIVAEGRDDL
YVSDAFHKAFLEVNEEGSEAAASTAVVIAGRSLNPNRVTFKANRPFLVFI
REVPLNTIIFMGRVANPCV
Ligand information
Ligand IDGU1
InChIInChI=1S/C8H14O7/c1-13-4-3(9)5(7(10)11)15-8(12)6(4)14-2/h3-6,8-9,12H,1-2H3,(H,10,11)/t3-,4-,5-,6+,8+/m0/s1
InChIKeyYEGNNGDFCAGXPA-GRJZWZNASA-N
SMILES
SoftwareSMILES
CACTVS 3.352CO[CH]1[CH](O)O[CH]([CH](O)[CH]1OC)C(O)=O
CACTVS 3.352CO[C@H]1[C@H](O)O[C@@H]([C@@H](O)[C@@H]1OC)C(O)=O
ACDLabs 11.02O=C(O)C1OC(O)C(OC)C(OC)C1O
OpenEye OEToolkits 1.7.0COC1C(C(OC(C1OC)O)C(=O)O)O
OpenEye OEToolkits 1.7.0CO[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC)O)C(=O)O)O
FormulaC8 H14 O7
Name2,3-di-O-methyl-beta-D-glucopyranuronic acid;
2,3-di-O-methyl-beta-D-glucuronic acid;
2,3-di-O-methyl-D-glucuronic acid;
2,3-di-O-methyl-glucuronic acid
ChEMBL
DrugBank
ZINCZINC000006483311
PDB chain3kcg Chain D Residue 4 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kcg Molecular basis of factor IXa recognition by heparin-activated antithrombin revealed by a 1.7-A structure of the ternary complex.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N45 K125
Binding residue
(residue number reindexed from 1)		N33 K113
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:3kcg, PDBe:3kcg, PDBj:3kcg
PDBsum3kcg
PubMed20080729
UniProtP01008|ANT3_HUMAN Antithrombin-III (Gene Name=SERPINC1)

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