Structure of PDB 1c5n Chain H Binding Site BS03

Receptor Information
>1c5n Chain H (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
GE
Ligand information
Ligand IDESI
InChIInChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1
InChIKeyYERQOXAYAFWFEJ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)C(=[NH2+])N)c(c1)I
CACTVS 3.341NC(=[NH2+])c1sc2cccc(I)c2c1
ACDLabs 10.04Ic1cccc2sc(cc12)\C(=[NH2+])N
FormulaC9 H8 I N2 S
Name4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE
ChEMBL
DrugBankDB03136
ZINC
PDB chain1c5n Chain H Residue 522 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1c5n Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D189 S195 G216 G219
Binding residue
(residue number reindexed from 1)		D192 S198 G221 G223
Annotation score1
Binding affinityMOAD: Ki=20uM
PDBbind-CN: -logKd/Ki=4.70,Ki=20uM
BindingDB: Ki=20000nM
Enzymatic activity
Enzyme Commision number 3.4.21.5: thrombin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005509 calcium ion binding
Biological Process
GO:0006508 proteolysis
GO:0007596 blood coagulation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1c5n, PDBe:1c5n, PDBj:1c5n
PDBsum1c5n
PubMed10779411
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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