Structure of PDB 1hak Chain B Binding Site BS01

Receptor Information
>1hak Chain B (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVLRGTVTDFPGFDERADAETLRKAMKGLGTDEESILTLLTSRSNAQRQE
ISAAFKTLFGRDLLDDLKSELTGKFEKLIVALMKPSRLYDAYELKHALKG
AGTNEKVLTEIIASRTPEELRAIKQVYEEEYGSSLEDDVVGDTSGYYQRM
LVVLLQANRDPDAGIDEAQVEQDAQALFQAGELKWGTDEEKFITIFGTRS
VSHLRKVFDKYMTISGFQIEETIDRETSGNLEQLLLAVVKSIRSIPAYLA
ETLYYAMKGAGTDDHTLIRVMVSRSEIDLFNIRKEFRKNFATSLYSMIKG
DTSGDYKKALLLLCGEDD
Ligand information
Ligand IDK21
InChIInChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3
InChIKeyKCWGETCFOVJEPI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)CN(CCS2)C(=O)CCN3CCC(CC3)Cc4ccccc4
CACTVS 3.341COc1ccc2SCCN(Cc2c1)C(=O)CCN3CCC(CC3)Cc4ccccc4
ACDLabs 10.04O=C(N1Cc2c(SCC1)ccc(OC)c2)CCN4CCC(Cc3ccccc3)CC4
FormulaC25 H32 N2 O2 S
Name4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3,4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE;
K201
ChEMBLCHEMBL1233797
DrugBankDB02929
ZINCZINC000000600324
PDB chain1hak Chain B Residue 901 [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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PDB1hak Crystal structure of annexin V with its ligand K-201 as a calcium channel activity inhibitor.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L5 T118 P119 E121 R161 V203 S243 I244 I247 R276 I279
Binding residue
(residue number reindexed from 1)		L3 T116 P117 E119 R159 V201 S241 I242 I245 R274 I277
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001786 phosphatidylserine binding
GO:0004859 phospholipase inhibitor activity
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0005543 phospholipid binding
GO:0005544 calcium-dependent phospholipid binding
Biological Process
GO:0007165 signal transduction
GO:0007596 blood coagulation
GO:0043066 negative regulation of apoptotic process
GO:0050819 negative regulation of coagulation
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005925 focal adhesion
GO:0009897 external side of plasma membrane
GO:0012506 vesicle membrane
GO:0016020 membrane
GO:0042383 sarcolemma
GO:0062023 collagen-containing extracellular matrix
GO:0070062 extracellular exosome
GO:0072563 endothelial microparticle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1hak, PDBe:1hak, PDBj:1hak
PDBsum1hak
PubMed9398511
UniProtP08758|ANXA5_HUMAN Annexin A5 (Gene Name=ANXA5)

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