Structure of PDB 2jh0 Chain D Binding Site BS03

Receptor Information
>2jh0 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 ID701
InChIInChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1
InChIKeyYMJHMJLNQLVUAV-GHYUOPHCSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc3sc(/C(=C/S(=O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)C)cc3
CACTVS 3.341C[CH](N1CC[CH](N[S](=O)(=O)C=C(C)c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)\C=C(/C)\c3ccc(s3)Cl
CACTVS 3.341C[C@H](N1CC[C@H](N[S](=O)(=O)/C=C(C)/c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
OpenEye OEToolkits 1.5.0CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)C=C(C)c3ccc(s3)Cl
FormulaC18 H24 Cl N3 O5 S2
Name(2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE
ChEMBLCHEMBL391640
DrugBankDB07211
ZINCZINC000016052246
PDB chain2jh0 Chain D Residue 1247 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jh0 Sulfonamide-Related Conformational Effects and Their Importance in Structure-Based Design.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D D189 A190 E192 V213 W215 G216 G219 C220 G226 F227 Y228
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 D192 A193 E195 V218 W220 G221 G223 C224 G231 F232 Y233
Annotation score1
Binding affinityMOAD: Ki=2nM
PDBbind-CN: -logKd/Ki=8.70,Ki=2nM
BindingDB: Ki=2nM
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:2jh0, PDBe:2jh0, PDBj:2jh0
PDBsum2jh0
PubMed17336062
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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