Structure of PDB 4lxb Chain H Binding Site BS03

Receptor Information
>4lxb Chain H (length=250) 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
Ligand information
Ligand ID7R9
InChIInChI=1S/C26H32ClF2N5O6S2/c1-32(2)16-11-13-33(15-16)25(37)17(14-30-24(36)19-9-10-21(27)41-19)31-42(38,39)20-7-5-6-18(23(20)40-26(28)29)34-12-4-3-8-22(34)35/h5-7,9-10,16-17,26,31H,3-4,8,11-15H2,1-2H3,(H,30,36)/t16-,17-/m0/s1
InChIKeyGMYAFDWQODYJNI-IRXDYDNUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C)C1CCN(C1)C(=O)C(CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cccc(c3OC(F)F)N4CCCCC4=O
ACDLabs 12.01O=C(NCC(C(=O)N1CCC(N(C)C)C1)NS(=O)(=O)c3cccc(N2C(=O)CCCC2)c3OC(F)F)c4sc(Cl)cc4
OpenEye OEToolkits 1.9.2CN(C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cccc(c3OC(F)F)N4CCCCC4=O
CACTVS 3.385CN(C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cccc(N4CCCCC4=O)c3OC(F)F
CACTVS 3.385CN(C)[CH]1CCN(C1)C(=O)[CH](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cccc(N4CCCCC4=O)c3OC(F)F
FormulaC26 H32 Cl F2 N5 O6 S2
Name5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-((S)-3-dimethylamino-pyrrolidin-1-yl)-3-oxo-propyl]-amide
ChEMBLCHEMBL3091501
DrugBank
ZINCZINC000098208578
PDB chain4lxb Chain H Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lxb 5-Chlorothiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]amide (SAR107375), a selective and potent orally active dual thrombin and factor Xa inhibitor.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D E97A N98 I174 D189 A190 V213 W215 G216 E217 G219 G226 F227 Y228
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 E94 N95 I172 D192 A193 V218 W220 G221 E222 G223 G231 F232 Y233
Annotation score1
Binding affinityMOAD: ic50=7nM
PDBbind-CN: -logKd/Ki=8.15,IC50=7nM
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
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Biological Process
External links
PDB RCSB:4lxb, PDBe:4lxb, PDBj:4lxb
PDBsum4lxb
PubMed24175584
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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