Structure of PDB 3khv Chain A Binding Site BS01

Receptor Information
>3khv Chain A (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGEFTTIENQPWFAAIYRRSVTYVCGGSLISPCWVISATHCFIDYPKK
EDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSAAHHNDIALLKIRSKE
GRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMT
VVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQ
GRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK
Ligand information
Ligand ID4AL
InChIInChI=1S/C8H11NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,5-6,9H2
InChIKeyWMOUKOAUAFESMR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352NCc1ccc(CO)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1CN)CO
FormulaC8 H11 N O
Name[4-(aminomethyl)phenyl]methanol
ChEMBLCHEMBL1230249
DrugBank
ZINCZINC000016696872
PDB chain3khv Chain A Residue 4069 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3khv Crystal Structures of Urokinase-type Plasminogen Activator in Complex with 4-(Aminomethyl) Benzoic Acid and 4-(Aminomethyl-phenyl)-methanol
Resolution2.35 Å
Binding residue
(original residue number in PDB)		D189 S190 C191
Binding residue
(residue number reindexed from 1)		D185 S186 C187
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=1.85,Ki=13.99mM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H42 D90 Q188 G189 D190 S191 G192
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:3khv, PDBe:3khv, PDBj:3khv
PDBsum3khv
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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