Structure of PDB 1oyt Chain H Binding Site BS04

Receptor Information
>1oyt Chain H (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand IDFSN
InChIInChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/p+1/t17-,18-,19-,20-/m0/s1
InChIKeyGJYCQHGTXMVIBG-MUGJNUQGSA-O
SMILES
SoftwareSMILES
CACTVS 3.341NC(=[NH2+])c1ccc(cc1)[CH]2[CH]3[CH]([CH]4CCCN24)C(=O)N(Cc5ccc(F)cc5)C3=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2C(=O)C3C4CCCN4C(C3C2=O)c5ccc(cc5)C(=[NH2+])N)F
CACTVS 3.341NC(=[NH2+])c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)C(=O)N(Cc5ccc(F)cc5)C3=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2C(=O)[C@H]3[C@@H]4CCC[N@@]4[C@H]([C@H]3C2=O)c5ccc(cc5)C(=[NH2+])N)F
ACDLabs 10.04Fc1ccc(cc1)CN2C(=O)C5C(C2=O)C3N(CCC3)C5c4ccc(C(=[NH2+])\N)cc4
FormulaC23 H24 F N4 O2
Name(3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE
ChEMBL
DrugBankDB07796
ZINC
PDB chain1oyt Chain H Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1oyt A Fluorine Scan of Thrombin Inhibitors to Map the Fluorophilicity/Fluorophobicity of an Enzyme Active Site: Evidence for CF...C=O Interactions.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		H57 N98 D189 A190 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H43 N95 D192 A193 S219 W220 G221 G223
Annotation score1
Binding affinityMOAD: Ki=0.057uM
PDBbind-CN: -logKd/Ki=7.24,Ki=0.057uM
Enzymatic activity
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1oyt, PDBe:1oyt, PDBj:1oyt
PDBsum1oyt
PubMed12800172
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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