Structure of PDB 2jh6 Chain D Binding Site BS04

Receptor Information
>2jh6 Chain D (length=251) 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
G
Ligand information
Ligand ID894
InChIInChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1
InChIKeyIAUZEBLXCOCAFL-JSGCOSHPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)CCc3ccc(s3)Cl
OpenEye OEToolkits 1.5.0CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)CCc3ccc(s3)Cl
ACDLabs 10.04Clc1sc(cc1)CCS(=O)(=O)NC3C(=O)N(C(C(=O)N2CCOCC2)C)CC3
CACTVS 3.341C[CH](N1CC[CH](N[S](=O)(=O)CCc2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
CACTVS 3.341C[C@H](N1CC[C@H](N[S](=O)(=O)CCc2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
FormulaC17 H24 Cl N3 O5 S2
Name2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE
ChEMBLCHEMBL391737
DrugBankDB07277
ZINCZINC000016052247
PDB chain2jh6 Chain D Residue 1249 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jh6 Sulfonamide-Related Conformational Effects and Their Importance in Structure-Based Design.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D L99 D189 A190 E192 V213 W215 G216 G219 C220 G226 F227
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 L96 D192 A193 E195 V218 W220 G221 G223 C224 G231 F232
Annotation score1
Binding affinityMOAD: Ki=17nM
PDBbind-CN: -logKd/Ki=7.77,Ki=17nM
BindingDB: Ki=17nM
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2jh6, PDBe:2jh6, PDBj:2jh6
PDBsum2jh6
PubMed17336062
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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