Structure of PDB 3ldx Chain H Binding Site BS03

Receptor Information
>3ldx Chain H (length=249) 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
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand IDNLI
InChIInChI=1S/C18H23F2N7O3/c1-12-9-24-15(25-11-18(19,20)13-5-3-2-4-6-13)16(29)27(12)10-14(28)23-7-8-30-26-17(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
InChIKeyIDCKXHIGLKQWMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCCONC(=[N@H])N)CN1C(=CN=C(C1=O)NCC(F)(F)c2ccccc2)C
CACTVS 3.370CC1=CN=C(NCC(F)(F)c2ccccc2)C(=O)N1CC(=O)NCCONC(N)=N
OpenEye OEToolkits 1.7.2CC1=CN=C(C(=O)N1CC(=O)NCCONC(=N)N)NCC(c2ccccc2)(F)F
OpenEye OEToolkits 1.7.2[H]/N=C(\N)/NOCCNC(=O)CN1C(=CN=C(C1=O)NCC(c2ccccc2)(F)F)C
FormulaC18 H23 F2 N7 O3
NameN-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetamide;
RWJ-671818
ChEMBLCHEMBL1083499
DrugBank
ZINCZINC000049109415
PDB chain3ldx Chain H Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ldx Discovery and Clinical Evaluation of RWJ-671818, a Thrombin Inhibitor with an Oxyguanidine P1 Motif
Resolution2.246 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D D189 A190 C191 S195 S214 W215 G216
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 D191 A192 C193 S197 S218 W219 G220
Annotation score1
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:3ldx, PDBe:3ldx, PDBj:3ldx
PDBsum3ldx
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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