Structure of PDB 1vzq Chain H Binding Site BS03

Receptor Information
>1vzq 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
DKNFTENDLLVRIGKHSRTAYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
Ligand information
Ligand IDSHY
InChIInChI=1S/C24H24N4O5/c25-22(26)14-4-2-13(3-5-14)21-20-19(16-8-15(29)10-27(16)21)23(30)28(24(20)31)9-12-1-6-17-18(7-12)33-11-32-17/h1-7,15-16,19-21,29H,8-11H2,(H3,25,26)/t15-,16+,19+,20+,21+/m1/s1
InChIKeyCETLUACQMGBMFH-ZALSBGIRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=N)c1ccc(cc1)[CH]2[CH]3[CH]([CH]4C[CH](O)CN24)C(=O)N(Cc5ccc6OCOc6c5)C3=O
ACDLabs 10.04O=C1N(C(=O)C4C1C(c2ccc(C(=[N@H])N)cc2)N3CC(O)CC34)Cc5ccc6OCOc6c5
CACTVS 3.341NC(=N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4C[C@@H](O)CN24)C(=O)N(Cc5ccc6OCOc6c5)C3=O
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2C[C@@H](C4)O)C(=O)N(C3=O)Cc5ccc6c(c5)OCO6)/N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)C2C3C(C4N2CC(C4)O)C(=O)N(C3=O)Cc5ccc6c(c5)OCO6)N
FormulaC24 H24 N4 O5
Name4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE
ChEMBL
DrugBankDB08546
ZINCZINC000016051594
PDB chain1vzq Chain H Residue 1256 [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]
PDB1vzq Stable Expression and Purification of a Secreted Human Recombinant Prethrombin-2 and its Activation to Thrombin
Resolution1.54 Å
Binding residue
(original residue number in PDB)		H57 Y60A E97A N98 L99 D189 A190 E192 S214 W215 G216
Binding residue
(residue number reindexed from 1)		H43 Y47 E94 N95 L96 D192 A193 E195 S219 W220 G221
Annotation score1
Binding affinityMOAD: Ki=36nM
PDBbind-CN: -logKd/Ki=7.44,Ki=36nM
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:1vzq, PDBe:1vzq, PDBj:1vzq
PDBsum1vzq
PubMed
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

[Back to BioLiP]