Structure of PDB 1c4u Chain 2 Binding Site BS02

Receptor Information
>1c4u Chain 2 (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
GE
Ligand information
Ligand IDIH1
InChIInChI=1S/C23H29BrN6O5S/c24-17-7-9-18(10-8-17)36(34,35)13-12-28-22(32)29-11-1-2-19(30(29)23(28)33)21(31)27-14-15-3-5-16(6-4-15)20(25)26/h1-2,7-10,15-16,19H,3-6,11-14H2,(H3,25,26)(H,27,31)/t15-,16-,19-/m0/s1
InChIKeyCAGDDDRYEVLPOJ-BXWFABGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=N)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccc(Br)cc4)C3=O
CACTVS 3.341NC(=N)[CH]1CC[CH](CC1)CNC(=O)[CH]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccc(Br)cc4)C3=O
OpenEye OEToolkits 1.5.0c1cc(ccc1S(=O)(=O)CCN2C(=O)N3CC=CC(N3C2=O)C(=O)NCC4CCC(CC4)C(=N)N)Br
ACDLabs 10.04Brc1ccc(cc1)S(=O)(=O)CCN2C(=O)N4N(C2=O)CC=CC4C(=O)NCC3CCC(C(=[N@H])N)CC3
OpenEye OEToolkits 1.5.0c1cc(ccc1S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=O)C(=O)NCC4CCC(CC4)C(=N)N)Br
FormulaC23 H29 Br N6 O5 S
Name2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE
ChEMBL
DrugBank
ZINC
PDB chain1c4u 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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PDB1c4u Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D E97A N98 L99 D189 A190 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 E94 N95 L96 D192 A193 S219 W220 G221 G223
Annotation score1
Binding affinityMOAD: Ki=0.043nM
PDBbind-CN: -logKd/Ki=10.37,Ki=0.043nM
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:1c4u, PDBe:1c4u, PDBj:1c4u
PDBsum1c4u
PubMed10713516
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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