Structure of PDB 1r8q Chain E Binding Site BS01

Receptor Information

>1r8q Chain E (length=191) Species: 9606 (Homo sapiens)

SKTLQRNRKMAMGRKKFNMDPKKGIQFLVENELLQNTPEEIARFLYKGEG
LNKTAIGDYLGEREELNLAVLHAFVDLHEFTDLNLVQALRQFLWSFRLPG
EAQKIDRMMEAFAQRYCLCNPGVFQSTDTCYVLSYSVIMLNTDLHNPNVR
DKMGLERFVAMNRGINEGGDLPEELLRNLYDSIRNEPFKIP

Ligand information

• Ligand ID: AFB
• InChI: InChI=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
• InChIKey: KQNZDYYTLMIZCT-KQPMLPITSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O
  OpenEye OEToolkits 1.5.0: C[C@H]1CCC\C=C\[C@@H]2C[C@@H](C[C@H]2[C@@H](\C=C\C(=O)O1)O)O
  CACTVS 3.341: C[CH]1CCCC=C[CH]2C[CH](O)C[CH]2[CH](O)C=CC(=O)O1
  CACTVS 3.341: C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
  ACDLabs 10.04: O=C1OC(CCCC=CC2C(C(O)C=C1)CC(O)C2)C
• Formula: C16 H24 O4
• Name: 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-METHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE;
  BREFELDIN A
• ChEMBL: CHEMBL19980
• DrugBank: DB07348
• ZINC: ZINC000012371944
• PDB chain: 1r8q Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1r8q Structural snapshots of the mechanism and inhibition of a guanine nucleotide exchange factor
• Resolution: 1.86 Å
• Binding residue (original residue number in PDB): Y190 M194
• Binding residue (residue number reindexed from 1): Y135 M139
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005085 guanyl-nucleotide exchange factor activity

Biological Process

• GO:0032012 regulation of ARF protein signal transduction

External links

• PDB: RCSB:1r8q, PDBe:1r8q, PDBj:1r8q
• PDBsum: 1r8q
• PubMed: 14654833
• UniProt: Q99418|CYH2_HUMAN Cytohesin-2 (Gene Name=CYTH2)