Structure of PDB 1w7g Chain H Binding Site BS03

Receptor Information
>1w7g Chain H (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWGQ
PSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSG
GPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ
FG
Ligand information
Ligand IDMIU
InChIInChI=1S/C20H32F3N7O3S/c21-20(22,23)15-4-1-5-16(14-15)34(32,33)28-17(6-2-8-27-19(25)26)18(31)30-12-10-29(11-13-30)9-3-7-24/h1,4-5,14,17,28H,2-3,6-13,24H2,(H4,25,26,27)/t17-/m0/s1
InChIKeyKGJKWHCPJPBEJP-KRWDZBQOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc(ccc1)S(=O)(=O)NC(C(=O)N2CCN(CCCN)CC2)CCC/N=C(\\N)N
OpenEye OEToolkits 1.7.5c1cc(cc(c1)S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCN(CC2)CCCN)C(F)(F)F
OpenEye OEToolkits 1.7.5c1cc(cc(c1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCN(CC2)CCCN)C(F)(F)F
CACTVS 3.385NCCCN1CCN(CC1)C(=O)[CH](CCCN=C(N)N)N[S](=O)(=O)c2cccc(c2)C(F)(F)F
CACTVS 3.385NCCCN1CCN(CC1)C(=O)[C@H](CCCN=C(N)N)N[S](=O)(=O)c2cccc(c2)C(F)(F)F
FormulaC20 H32 F3 N7 O3 S
NameN-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4-[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE;
L-ARGININE TEMPLATE INHIBITOR CS107
ChEMBLCHEMBL387841
DrugBank
ZINCZINC000016051611
PDB chain1w7g Chain H Residue 300 [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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PDB1w7g Design, Synthesis and Evaluation of Graftable Thrombin Inhibitors for the Preparation of Blood-Compatible Polymer Materials.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D K60F A190 C191 E192 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 K52 A194 C195 E196 W221 G222 G224
Annotation score1
Binding affinityMOAD: Ki~13uM
PDBbind-CN: -logKd/Ki=5.10,Ki=8uM
BindingDB: Ki=1900nM
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:1w7g, PDBe:1w7g, PDBj:1w7g
PDBsum1w7g
PubMed16294249
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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