Structure of PDB 1zrb Chain A Binding Site BS02

Receptor Information
>1zrb 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 ID062
InChIInChI=1S/C26H25ClN4O4/c27-18-8-7-16(13-28)17(12-18)14-29-24(32)23-6-3-10-31(23)25(33)26(34)21-5-2-1-4-19(21)20-15-30(35)11-9-22(20)26/h1-2,4-5,7-9,11-12,15,23,34H,3,6,10,13-14,28H2,(H,29,32)/t23-,26+/m0/s1
InChIKeyGVACNUIKZUGUGU-JYFHCDHNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@]3(O)c4ccccc4c5c[n+]([O-])ccc35
CACTVS 3.341NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[C]3(O)c4ccccc4c5c[n+]([O-])ccc35
ACDLabs 10.04O=C(NCc1cc(Cl)ccc1CN)C5N(C(=O)C4(O)c2ccccc2c3c[n+]([O-])ccc34)CCC5
OpenEye OEToolkits 1.5.0c1ccc2c(c1)-c3c[n+](ccc3C2(C(=O)N4CCCC4C(=O)NCc5cc(ccc5CN)Cl)O)[O-]
OpenEye OEToolkits 1.5.0c1ccc2c(c1)-c3c[n+](ccc3[C@]2(C(=O)N4CCC[C@H]4C(=O)NCc5cc(ccc5CN)Cl)O)[O-]
FormulaC26 H25 Cl N4 O4
Name3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE
ChEMBL
DrugBank
ZINCZINC000013641387
PDB chain1zrb Chain A Residue 1001 [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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PDB1zrb 9-hydroxyazafluorenes and their use in thrombin inhibitors
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D E97A A190 C191 S195 V213 S214 W215 G216 G219 G226 F227
Binding residue
(residue number reindexed from 1)		H69 Y73 W76 E120 A218 C219 S223 V243 S244 W245 G246 G248 G256 F257
Annotation score1
Binding affinityMOAD: Ki=0.77nM
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:1zrb, PDBe:1zrb, PDBj:1zrb
PDBsum1zrb
PubMed15801822
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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