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Structure of PDB 1jwt Chain A Binding Site BS01

Receptor Information >1jwt Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPW QVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIG KHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDY IHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWGQPSVLQVVNLPIVER PVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWY QMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGEDFEEIPEEYL

Ligand information Ligand ID BLI InChI InChI=1S/C22H32N6O5S/c23-22(25-31)26-10-8-16(9-11-26)12-24-21(30)19-7-6-18-13-27(14-20(29)28(18)19)34(32,33)15-17-4-2-1-3-5-17/h1-5,16,18-19,31H,6-15H2,(H2,23,25)(H,24,30)/t18-,19-/m0/s1 InChIKey DHTSUHWLPAEEQB-OALUTQOASA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CS(=O)(=O)[N@]2C[C@@H]3CC[C@H](N3C(=O)C2)C(=O)NCC4CCN(CC4)C(=NO)N CACTVS 3.341 NC(=NO)N1CC[CH](CC1)CNC(=O)[CH]2CC[CH]3CN(CC(=O)N23)[S](=O)(=O)Cc4ccccc4 CACTVS 3.341 NC(=N/O)/N1CC[C@@H](CC1)CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)[S](=O)(=O)Cc4ccccc4 OpenEye OEToolkits 1.5.0 c1ccc(cc1)CS(=O)(=O)N2CC3CCC(N3C(=O)C2)C(=O)NCC4CCN(CC4)C(=NO)N ACDLabs 10.04 O=S(=O)(N3CC(=O)N2C(C(=O)NCC1CCN(C(=N\O)/N)CC1)CCC2C3)Cc4ccccc4 Formula C22 H32 N6 O5 S Name 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-PIPERIDIN-4-YLMETHYL]-AMIDE ChEMBL CHEMBL18136 DrugBank DB02723 ZINC ZINC000015627006 PDB chain 1jwt Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1jwt Novel bicyclic lactam inhibitors of thrombin: potency and selectivity optimization through P1 residues. Resolution 2.5 Å Binding residue (original residue number in PDB) H79 N131 I209 D229 C231 W257 G258 G260 G268 Binding residue (residue number reindexed from 1) H79 N131 I209 D229 C231 W257 G258 G260 G268 Annotation score 1 Binding affinity MOAD: Ki=14nM PDBbind-CN: -logKd/Ki=7.85,Ki=14nM

Enzymatic activity Catalytic site (original residue number in PDB) H79 D135 E232 G233 D234 S235 G236 Catalytic site (residue number reindexed from 1) H79 D135 E232 G233 D234 S235 G236 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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