Structure of PDB 3utu Chain H Binding Site BS03

Receptor Information
>3utu Chain H (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWD
KNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIA
LMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPSV
LQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPF
VMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
Ligand information
Ligand ID1TS
InChIInChI=1S/C32H34ClN7O6S/c1-46-28-13-12-24(15-25(28)33)47(44,45)39-26(16-29(41)37-18-21-6-4-20(17-34)5-7-21)32(43)40-14-2-3-27(40)31(42)38-19-22-8-10-23(11-9-22)30(35)36/h4-13,15,26-27,39H,2-3,14,16,18-19H2,1H3,(H3,35,36)(H,37,41)(H,38,42)/t26-,27-/m0/s1
InChIKeyYNEVNNWCKYNFGX-SVBPBHIXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1Cl)S(=O)(=O)NC(CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCCC3C(=O)NCc4ccc(cc4)C(=N)N
CACTVS 3.370COc1ccc(cc1Cl)[S](=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(N)=N
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)NCc3ccc(cc3)C#N)NS(=O)(=O)c4ccc(c(c4)Cl)OC)\N
CACTVS 3.370COc1ccc(cc1Cl)[S](=O)(=O)N[CH](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[CH]3C(=O)NCc4ccc(cc4)C(N)=N
ACDLabs 12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC(=O)NCc3ccc(C#N)cc3)CCC4
FormulaC32 H34 Cl N7 O6 S
Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000098208025
PDB chain3utu Chain H Residue 901 [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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PDB3utu Beyond heparinization: design of highly potent thrombin inhibitors suitable for surface coupling
Resolution1.55 Å
Binding residue
(original residue number in PDB)		Y60A W60D E97A N98 L99 D189 A190 V213 W215 G216 E217 G219 R221A
Binding residue
(residue number reindexed from 1)		Y46 W49 E93 N94 L95 D190 A191 V216 W218 G219 E220 G221 R224
Annotation score1
Binding affinityMOAD: Ki=0.012nM
PDBbind-CN: -logKd/Ki=10.92,Ki=0.012nM
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:3utu, PDBe:3utu, PDBj:3utu
PDBsum3utu
PubMed22907907
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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