Structure of PDB 1c4y Chain 2 Binding Site BS03

Receptor Information
>1c4y Chain 2 (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTA
GQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGD
SGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVI
DQFG
Ligand information
Ligand IDIH3
InChIInChI=1S/C31H35N7O3/c1-20-16-27(28(39)34-24-14-12-23(13-15-24)26-17-33-29(32)35-26)38-31(41)36(30(40)37(38)18-20)19-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16-17,23-25,27H,12-15,18-19H2,1H3,(H,34,39)(H3,32,33,35)/t23-,24-,27-/m0/s1
InChIKeyOVMGNVGMEOUGCS-DPZBCOQUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CC(N2C(=O)N(C(=O)N2C1)CC(c3ccccc3)c4ccccc4)C(=O)NC5CCC(CC5)c6cnc([nH]6)N
ACDLabs 10.04O=C1N(C(=O)N2N1C(C=C(C)C2)C(=O)NC4CCC(c3cnc(N)n3)CC4)CC(c5ccccc5)c6ccccc6
CACTVS 3.341CC1=C[C@H](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)N[C@@H]5CC[C@H](CC5)c6[nH]c(N)nc6
OpenEye OEToolkits 1.5.0CC1=C[C@H](N2C(=O)N(C(=O)N2C1)CC(c3ccccc3)c4ccccc4)C(=O)NC5CCC(CC5)c6cnc([nH]6)N
CACTVS 3.341CC1=C[CH](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)N[CH]5CC[CH](CC5)c6[nH]c(N)nc6
FormulaC31 H35 N7 O3
Name2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE
ChEMBL
DrugBank
ZINC
PDB chain1c4y Chain 2 Residue 370 [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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PDB1c4y Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D L99 R173 I174 D189 A190 V213 W215 G216 E217
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 L96 R174 I175 D195 A196 V221 W223 G224 E225
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.92,Ki=12nM
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:1c4y, PDBe:1c4y, PDBj:1c4y
PDBsum1c4y
PubMed10713516
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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