Structure of PDB 1awf Chain H Binding Site BS03

Receptor Information
>1awf Chain H (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTA
NVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDA
CEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWI
QKVIDQFG
Ligand information
Ligand IDGR4
InChIInChI=1S/C38H56O14/c1-18(2)11-21(43)12-20(15-39)29-24(44)14-38(17-41)22-7-8-26-35(4,23(22)13-27(45)37(29,38)6)10-9-28(50-19(3)42)36(26,5)34(49)52-33-32(48)31(47)30(46)25(16-40)51-33/h7,11,15,20,23-33,40-41,44-48H,8-10,12-14,16-17H2,1-6H3/t20-,23-,24-,25-,26+,27-,28+,29+,30-,31+,32-,33+,35+,36-,37-,38-/m0/s1
InChIKeyICEIDITWEARXBX-KIWBXHNRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)=CC(=O)C[C@@H](C=O)[C@@H]1[C@@H](O)C[C@]2(CO)C3=CC[C@@H]4[C@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]3C[C@H](O)[C@@]12C
OpenEye OEToolkits 1.5.0CC(=CC(=O)C[C@@H](C=O)[C@@H]1[C@H](C[C@]2([C@]1([C@H](C[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H]([C@@]4(C)C(=O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)OC(=O)C)C)O)C)CO)O)C
ACDLabs 10.04O=C(OC1OC(C(O)C(O)C1O)CO)C5(C)C4CC=C2C(CC(O)C3(C)C(C(C=O)CC(=O)\C=C(/C)C)C(O)CC23CO)C4(C)CCC5OC(=O)C
OpenEye OEToolkits 1.5.0CC(=CC(=O)CC(C=O)C1C(CC2(C1(C(CC3C2=CCC4C3(CCC(C4(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)C)O)C)CO)O)C
CACTVS 3.341CC(C)=CC(=O)C[CH](C=O)[CH]1[CH](O)C[C]2(CO)C3=CC[CH]4[C](C)(CC[CH](OC(C)=O)[C]4(C)C(=O)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH]3C[CH](O)[C]12C
FormulaC38 H56 O14
Name
ChEMBL
DrugBank
ZINCZINC000098208966
PDB chain1awf Chain H Residue 1 [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]
PDB1awf Novel natural product 5,5-trans-lactone inhibitors of human alpha-thrombin: mechanism of action and structural studies.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H57 W60D W148 A190 C191 E192 G193 S195 W215 G216
Binding residue
(residue number reindexed from 1)		H43 W50 W148 A200 C201 E202 G203 S205 W227 G228
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.01,Ki=0.97uM
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:1awf, PDBe:1awf, PDBj:1awf
PDBsum1awf
PubMed9578548
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

[Back to BioLiP]