Structure of PDB 6t8a Chain H Binding Site BS03

Receptor Information
>6t8a 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 IDMUZ
InChIInChI=1S/C35H44N5O6PS/c36-32(37)27-18-20-28(21-19-27)34(47(43)46-29-15-8-3-9-16-29)38-33(41)31-17-10-22-40(31)35(42)30(23-25-11-4-1-5-12-25)39-48(44,45)24-26-13-6-2-7-14-26/h2-3,6-9,13-16,18-21,25,30-31,34,39,43H,1,4-5,10-12,17,22-24H2,(H3,36,37)(H,38,41)/t30-,31+,34-,47-/m1/s1
InChIKeyISCJXVGAKGBLBF-MLJJTDPGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=N)c1ccc(cc1)[CH](NC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)[P](O)Oc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)CS(=O)(=O)NC(CC2CCCCC2)C(=O)N3CCCC3C(=O)NC(c4ccc(cc4)C(=N)N)P(O)Oc5ccccc5
OpenEye OEToolkits 2.0.7[H]/N=C(/c1ccc(cc1)C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NS(=O)(=O)Cc4ccccc4)P(O)Oc5ccccc5)\N
CACTVS 3.385NC(=N)c1ccc(cc1)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)[P@](O)Oc5ccccc5
FormulaC35 H44 N5 O6 P S
Name[(~{R})-(4-carbamimidoylphenyl)-[[(2~{S})-1-[(2~{R})-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]methyl]-phenoxy-phosphinous acid
ChEMBL
DrugBank
ZINC
PDB chain6t8a Chain H Residue 301 [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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PDB6t8a Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl-2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492)
Resolution1.62 Å
Binding residue
(original residue number in PDB)		L41 H57 Y60A W60D N98 D189 A190 C191 E192 G193 S195 S214 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		L27 H43 Y47 W50 N95 D192 A193 C194 E195 G196 S198 S219 W220 G221 G223 C224
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 E192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H43 D99 E195 G196 D197 S198 G199
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:6t8a, PDBe:6t8a, PDBj:6t8a
PDBsum6t8a
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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