Structure of PDB 1re0 Chain A Binding Site BS02

Receptor Information
>1re0 Chain A (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRILMVGLDAAGKTTILYKLKLGEIVTTIPTIGFNVETVEYKNISFTVWD
VGGQDKIRPLWRHYFQNTQGLIFVVDSNDRERVNEAREELMRMLAEDELR
DAVLLVFANKQDLPNAMNAAEITDKLGLHSLRHRNWYIQATCATSGDGLY
EGLDWLSNQLRN
Ligand information
Ligand IDAFB
InChIInChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
InChIKeyKQNZDYYTLMIZCT-KQPMLPITSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O
OpenEye OEToolkits 1.5.0C[C@H]1CCC\C=C\[C@@H]2C[C@@H](C[C@H]2[C@@H](\C=C\C(=O)O1)O)O
CACTVS 3.341C[CH]1CCCC=C[CH]2C[CH](O)C[CH]2[CH](O)C=CC(=O)O1
CACTVS 3.341C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
ACDLabs 10.04O=C1OC(CCCC=CC2C(C(O)C=C1)CC(O)C2)C
FormulaC16 H24 O4
Name1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-METHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE;
BREFELDIN A
ChEMBLCHEMBL19980
DrugBankDB07348
ZINCZINC000012371944
PDB chain1re0 Chain A Residue 702 [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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PDB1re0 Crystal structure of ARF1*Sec7 complexed with Brefeldin A and its implications for the guanine nucleotide exchange mechanism.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F51 V53 W66 W78 Y81
Binding residue
(residue number reindexed from 1)		F34 V36 W49 W61 Y64
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q71
Catalytic site (residue number reindexed from 1) Q54
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003723 RNA binding
GO:0003924 GTPase activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0019904 protein domain specific binding
Biological Process
GO:0002090 regulation of receptor internalization
GO:0006878 intracellular copper ion homeostasis
GO:0006886 intracellular protein transport
GO:0015031 protein transport
GO:0016192 vesicle-mediated transport
GO:0034315 regulation of Arp2/3 complex-mediated actin nucleation
GO:0060292 long-term synaptic depression
GO:0097061 dendritic spine organization
GO:0098586 cellular response to virus
GO:1990386 mitotic cleavage furrow ingression
Cellular Component
GO:0000139 Golgi membrane
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005925 focal adhesion
GO:0012505 endomembrane system
GO:0014069 postsynaptic density
GO:0016020 membrane
GO:0030017 sarcomere
GO:0031252 cell leading edge
GO:0032991 protein-containing complex
GO:0043005 neuron projection
GO:0045202 synapse
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1re0, PDBe:1re0, PDBj:1re0
PDBsum1re0
PubMed14690595
UniProtP84077|ARF1_HUMAN ADP-ribosylation factor 1 (Gene Name=ARF1)

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