Structure of PDB 3kgp Chain A Binding Site BS01

Receptor Information
>3kgp 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]
IIGGEFTTIENQPWFAAIYRRHVTYVCGGSLISPCWVISATHCFIDYPKK
EDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADAHHNDIALLKIRSK
EGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKM
TVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSL
QGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT
Ligand information
Ligand ID4AZ
InChIInChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKeyQCTBMLYLENLHLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1CN)C(=O)O
CACTVS 3.352NCc1ccc(cc1)C(O)=O
FormulaC8 H9 N O2
Name4-(aminomethyl)benzoic acid
ChEMBLCHEMBL328875
DrugBankDB13244
ZINCZINC000012359009
PDB chain3kgp 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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PDB3kgp 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)		S190 C191 Q192 W215 G226
Binding residue
(residue number reindexed from 1)		S187 C188 Q189 W212 G223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.57,Ki=2.68mM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H42 D91 Q189 G190 D191 S192 G193
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:3kgp, PDBe:3kgp, PDBj:3kgp
PDBsum3kgp
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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