Structure of PDB 1fpc Chain H Binding Site BS03

Receptor Information
>1fpc Chain H (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPS
VLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGP
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ
Ligand information
Ligand ID0ZI
InChIInChI=1S/C25H38N6O3S/c1-4-18-13-16-31(17-14-18)24(32)21(10-7-15-28-25(26)27)29-35(33,34)23-12-6-8-19-20(23)9-5-11-22(19)30(2)3/h5-6,8-9,11-12,18,21,29H,4,7,10,13-17H2,1-3H3,(H4,26,27,28)/p+1/t21-/m0/s1
InChIKeyIIYZWOIELWZHJV-NRFANRHFSA-O
SMILES
SoftwareSMILES
CACTVS 3.341CC[CH]1CCN(CC1)C(=O)[CH](CCCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3c(cccc23)N(C)C
CACTVS 3.341CC[C@@H]1CCN(CC1)C(=O)[C@H](CCCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3c(cccc23)N(C)C
ACDLabs 10.04O=C(N1CCC(CC)CC1)C(NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)CCCNC(=[NH2+])\N
FormulaC25 H39 N6 O3 S
Nameamino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium;
DAPA
ChEMBL
DrugBank
ZINC
PDB chain1fpc Chain H Residue 371 [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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PDB1fpc Active-site mimetic inhibition of thrombin.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D L99 D189 A190 C191 E192 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 L96 D191 A192 C193 E194 W219 G220 G222 C223
Annotation score1
Binding affinityMOAD: Ki=0.1uM
PDBbind-CN: -logKd/Ki=7.00,Ki=0.1uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1fpc, PDBe:1fpc, PDBj:1fpc
PDBsum1fpc
PubMed15299843
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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