Structure of PDB 1a4w Chain H Binding Site BS03

Receptor Information
>1a4w Chain H (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPS
VLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGP
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ
Ligand information
Ligand IDQWE
InChIInChI=1S/C29H39N7O4S2/c1-35(2)24-12-5-10-22-21(24)9-6-13-26(22)42(39,40)34-23(11-7-16-33-29(30)31)28(38)36-18-4-3-8-20(36)14-15-25(37)27-32-17-19-41-27/h5-6,9-10,12-13,17,19-20,23,34H,3-4,7-8,11,14-16,18H2,1-2H3,(H4,30,31,33)/p+1/t20-,23+/m1/s1
InChIKeyKACDHMPRLCAESX-OFNKIYASSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1nccs1)CCC4N(C(=O)C(NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)CCCNC(=[NH2+])\N)CCCC4
OpenEye OEToolkits 1.7.0CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCCNC(=[NH2+])N)C(=O)N3CCCCC3CCC(=O)c4nccs4
OpenEye OEToolkits 1.7.0CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N3CCCC[C@@H]3CCC(=O)c4nccs4
CACTVS 3.370CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N3CCCC[CH]3CCC(=O)c4sccn4
CACTVS 3.370CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3CCCC[C@@H]3CCC(=O)c4sccn4
FormulaC29 H40 N7 O4 S2
Nameamino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-oxo-5-{(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)propyl]pip eridin-1-yl}pentyl]amino}methaniminium;
RWJ-50215
ChEMBL
DrugBank
ZINC
PDB chain1a4w Chain H Residue 373 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1a4w Crystal structures of thrombin with thiazole-containing inhibitors: probes of the S1' binding site.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y60A W60D K60F L99 D189 A190 C191 W215 G216 G219
Binding residue
(residue number reindexed from 1)		Y47 W50 K52 L96 D191 A192 C193 W219 G220 G222
Annotation score1
Binding affinityMOAD: Ki=1.2uM
PDBbind-CN: -logKd/Ki=5.92,Ki=1.2uM
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:1a4w, PDBe:1a4w, PDBj:1a4w
PDBsum1a4w
PubMed8913620
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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