Structure of PDB 1c5x Chain B Binding Site BS02

Receptor Information
>1c5x Chain B (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFID
YPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIAL
LKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKEASTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKEE
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 chain1c5x Chain B Residue 251 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1c5x Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		D189 S190 Q192 S195 W215 G216 G219 C220 G226
Binding residue
(residue number reindexed from 1)		D192 S193 Q195 S198 W218 G219 G221 C222 G229
Annotation score1
Binding affinityMOAD: Ki=0.21uM
PDBbind-CN: -logKd/Ki=6.68,Ki=0.21uM
BindingDB: Ki=210nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H46 D97 Q195 G196 D197 S198 G199
Enzyme Commision number 3.4.21.73: u-plasminogen activator.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:1c5x, PDBe:1c5x, PDBj:1c5x
PDBsum1c5x
PubMed10779411
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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