Structure of PDB 1wbg Chain B Binding Site BS02

Receptor Information
>1wbg Chain B (length=251) 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
FVMKSPFNNRWYQMGIVSWGEGCRDDGKYGFYTHVFRLKKWIQKVIDQFG
E
Ligand information
Ligand IDL03
InChIInChI=1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)
InChIKeyYXVAYMRODBYXIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CSc1[nH]c(nn1)c2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0CSc1[nH]c(nn1)c2ccc(cc2)Cl
ACDLabs 10.04Clc1ccc(cc1)c2nnc(SC)n2
FormulaC9 H8 Cl N3 S
Name3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE
ChEMBLCHEMBL225664
DrugBankDB08062
ZINCZINC000018004728
PDB chain1wbg Chain B Residue 1248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1wbg Fragment-Based Lead Discovery Using X-Ray Crystallography
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A190 E192 V213 W215 G216 G219 C220 G226 F227
Binding residue
(residue number reindexed from 1)		A192 E194 V217 W219 G220 G222 C223 G230 F231
Annotation score1
Binding affinityMOAD: ic50=1mM
PDBbind-CN: -logKd/Ki=3.00,IC50=1mM
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 E194 G195 D196 S197 G198
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:1wbg, PDBe:1wbg, PDBj:1wbg
PDBsum1wbg
PubMed15658854
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

[Back to BioLiP]