Structure of PDB 1ype Chain H Binding Site BS03

Receptor Information
>1ype 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 IDUIP
InChIInChI=1S/C26H30N4O3/c1-2-18-22-19-4-3-11-29(19)24(16-6-8-17(9-7-16)25(27)28)23(22)26(31)30(18)13-15-5-10-20-21(12-15)33-14-32-20/h5-10,12,18-19,22-24H,2-4,11,13-14H2,1H3,(H3,27,28)/t18-,19+,22+,23+,24+/m1/s1
InChIKeyRCAUWWFTOCHSJH-KEXZDOINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC1C2C3CCCN3C(C2C(=O)N1Cc4ccc5c(c4)OCO5)c6ccc(cc6)C(=N)N
CACTVS 3.341CC[CH]1[CH]2[CH]3CCCN3[CH]([CH]2C(=O)N1Cc4ccc5OCOc5c4)c6ccc(cc6)C(N)=N
CACTVS 3.341CC[C@@H]1[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C(=O)N1Cc4ccc5OCOc5c4)c6ccc(cc6)C(N)=N
OpenEye OEToolkits 1.5.0CC[C@@H]1[C@H]2[C@@H]3CCC[N@@]3[C@H]([C@H]2C(=O)N1Cc4ccc5c(c4)OCO5)c6ccc(cc6)C(=N)N
ACDLabs 10.04O=C1N(C(CC)C4C1C(c2ccc(C(=[N@H])N)cc2)N3CCCC34)Cc5ccc6OCOc6c5
FormulaC26 H30 N4 O3
Name(1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE
ChEMBL
DrugBank
ZINCZINC000003832151
PDB chain1ype Chain H Residue 5555 [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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PDB1ype A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates
Resolution1.81 Å
Binding residue
(original residue number in PDB)		H57 Y60A E97A N98 L99 D189 A190 E192 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H43 Y47 E94 N95 L96 D192 A193 E195 W220 G221 G223
Annotation score1
Binding affinityMOAD: Ki=8nM
PDBbind-CN: -logKd/Ki=8.10,Ki=8nM
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:1ype, PDBe:1ype, PDBj:1ype
PDBsum1ype
PubMed16374786
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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