Structure of PDB 1zgv Chain A Binding Site BS02

Receptor Information
>1zgv Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DCGLRPLFEKKSLEDKTERELLESYIIVEGSDAEIGMSPWQVMLFRKSPQ
ELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERN
IEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRE
TAASLLQAGYKGRVTGWGNLKEGQPSVLQVVNLPIVERPVCKDSTRIRIT
DNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCD
RDGKYGFYTHVFRLKKWIQKVIDQFG
Ligand information
Ligand ID501
InChIInChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)
InChIKeyZTYBIJUAAWLJNU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCNc1cc(C)nc2nc(Nc3cc(Cl)ccc3C)nn12
OpenEye OEToolkits 1.5.0CCCCNc1cc(nc2n1nc(n2)Nc3cc(ccc3C)Cl)C
ACDLabs 10.04Clc1cc(c(cc1)C)Nc2nc3nc(cc(n3n2)NCCCC)C
FormulaC17 H21 Cl N6
NameN7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE
ChEMBLCHEMBL380589
DrugBankDB07128
ZINCZINC000028528950
PDB chain1zgv Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zgv Development of an oxazolopyridine series of dual thrombin/factor Xa inhibitors via structure-guided lead optimization.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y60A A190 C191 S195 V213 W215 G216 G219 G226 F227
Binding residue
(residue number reindexed from 1)		Y73 A218 C219 S223 V243 W245 G246 G248 G256 F257
Annotation score1
Binding affinityMOAD: ic50~1uM
PDBbind-CN: -logKd/Ki=6.00,IC50=1uM
BindingDB: IC50=1000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H69 D125 E220 G221 D222 S223 G224
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
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1zgv, PDBe:1zgv, PDBj:1zgv
PDBsum1zgv
PubMed16137886
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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