Structure of PDB 1sl3 Chain A Binding Site BS02

Receptor Information
>1sl3 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 ID170
InChIInChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)
InChIKeyQOKFRQVFMZFNBC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(C2=O)CC(=O)NCc3cc(Cl)ccc3n4nnnc4
OpenEye OEToolkits 1.5.0c1cc[n+](c(c1)C(CNC2=NC=C(N(C2=O)CC(=O)NCc3cc(ccc3n4cnnn4)Cl)Cl)(F)F)[O-]
CACTVS 3.341[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3cc(Cl)ccc3n4cnnn4)C2=O
FormulaC21 H17 Cl2 F2 N9 O3
Name(2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZYL]ACETAMIDE
ChEMBLCHEMBL103461
DrugBank
ZINCZINC000001489348
PDB chain1sl3 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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PDB1sl3 Discovery and evaluation of potent P1 aryl heterocycle-based thrombin inhibitors
Resolution1.81 Å
Binding residue
(original residue number in PDB)		H57 Y60B W60E N98 L99 I174 A190 C191 S195 V213 S214 W215 G216 C220 G226 F227
Binding residue
(residue number reindexed from 1)		H69 Y73 W76 N121 L122 I197 A218 C219 S223 V243 S244 W245 G246 C249 G256 F257
Annotation score1
Binding affinityMOAD: Ki=1.4pM
PDBbind-CN: -logKd/Ki=11.85,Ki=1.4pM
BindingDB: Ki=0.001400nM
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:1sl3, PDBe:1sl3, PDBj:1sl3
PDBsum1sl3
PubMed15163182
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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