Structure of PDB 1a5h Chain A Binding Site BS02

Receptor Information
>1a5h Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKGGLFADIASHPWQAAIFAKHRRSPGERFLCGGILISSCWILSAAHCFQ
ERFPPHHLTVILGRTYRVVPGEEEQKFEVEKYIVHKEFDDDTYDNDIALL
QLKSDSSRCAQESSVVRTVCLPPADLQLPDWTECELSGYGKHEALSPFYS
ERLKEAHVRLYPSSRCTSQHLLNRTVTDNMLCAGDTRSGGPQANLHDACQ
GDSGGPLVCLNDGRMTLVGIISWGLGCGQKDVPGVYTKVTNYLDWIRDNM
RP
Ligand information
Ligand IDBBA
InChIInChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m0/s1
InChIKeyBXYGSMRTHHSAHZ-PMACEKPBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CC2CCCCC(C2=O)Cc3ccc(cc3)C(=N)N)C(=N)N
CACTVS 3.341NC(=N)c1ccc(C[CH]2CCCC[CH](Cc3ccc(cc3)C(N)=N)C2=O)cc1
ACDLabs 10.04O=C1C(CCCCC1Cc2ccc(C(=[N@H])N)cc2)Cc3ccc(C(=[N@H])N)cc3
CACTVS 3.341NC(=N)c1ccc(C[C@@H]2CCCC[C@@H](Cc3ccc(cc3)C(N)=N)C2=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H]2CCCC[C@H](C2=O)Cc3ccc(cc3)C(=N)N)C(=N)N
FormulaC23 H28 N4 O
Name2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE;
BIS-BENZAMIDINE
ChEMBL
DrugBankDB02081
ZINCZINC000012501570
PDB chain1a5h Chain A Residue 250 [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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PDB1a5h Structural mapping of the active site specificity determinants of human tissue-type plasminogen activator. Implications for the design of low molecular weight substrates and inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		D97 T98 Y99 D189 A190 Q192 I213 W215 G216 G219
Binding residue
(residue number reindexed from 1)		D91 T92 Y93 D197 A198 Q200 I221 W223 G224 G226
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.30,Ki=0.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 G193 S195
Catalytic site (residue number reindexed from 1) H47 D96 G201 S203
Enzyme Commision number 3.4.21.68: t-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:1a5h, PDBe:1a5h, PDBj:1a5h
PDBsum1a5h
PubMed9268299
UniProtP00750|TPA_HUMAN Tissue-type plasminogen activator (Gene Name=PLAT)

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