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Structure of PDB 1zgi Chain A Binding Site BS02

Receptor Information >1zgi 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 ID 382 InChI InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1 InChIKey VYJOAYZRCNHDNG-GOSISDBHSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)Cc2nc3c(o2)ccnc3NCC(C4CCCCN4)(F)F)n5cncn5 CACTVS 3.341 FC(F)(CNc1nccc2oc(Cc3ccccc3n4cncn4)nc12)[C@H]5CCCCN5 OpenEye OEToolkits 1.5.0 c1ccc(c(c1)Cc2nc3c(o2)ccnc3NCC([C@H]4CCCCN4)(F)F)n5cncn5 CACTVS 3.341 FC(F)(CNc1nccc2oc(Cc3ccccc3n4cncn4)nc12)[CH]5CCCCN5 ACDLabs 10.04 FC(F)(C1NCCCC1)CNc3nccc2oc(nc23)Cc5ccccc5n4ncnc4 Formula C22 H23 F2 N7 O Name (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE; N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE ChEMBL DrugBank DB04591 ZINC ZINC000012504434 PDB chain 1zgi Chain A Residue 1001 [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 1zgi Development of an oxazolopyridine series of dual thrombin/factor Xa inhibitors via structure-guided lead optimization. Resolution 2.2 Å Binding residue (original residue number in PDB) H57 Y60A W60D E97A N98 L99 A190 E192 S195 V213 W215 G216 G219 C220 Binding residue (residue number reindexed from 1) H69 Y73 W76 E120 N121 L122 A218 E220 S223 V243 W245 G246 G248 C249 Annotation score 1 Binding affinity MOAD: Ki=4.6uM PDBbind-CN: -logKd/Ki=5.34,Ki=4.6uM BindingDB: Ki=4.6nM

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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