Structure of PDB 5iqv Chain A Binding Site BS03

Receptor Information

>5iqv Chain A (length=277) Species: 1433842 (Hapalosiphon welwitschii UTEX B 1830)

ALHFLDINATEVKKYPTAIQDIIINRSFDGMIIRGVFPRDTMEQVARCLE
EGNDGGMKSILNKNEEFGTKVAQIYGHAIVGQSPDLKDYFASSAIFRQAC
RTMFQGSPDFEEQVESIFHSLSGLPVEIPTGPEGQTYTPATIRLLLEGRE
IAVHVGNDFLLMPAANHLKTLLDLSDQLSYFIPLTVPEAGGELVVYSLEW
NPQEYAQMQEYMDDVEFKIKSNQSQSVAYAPGPGDMLLFNGGRYYHRVSE
VIGNSPRRTIGGFLAFSKQRDKIYYWS

Ligand information

• Ligand ID: 6CU
• InChI: InChI=1S/C21H26N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h7-10,14,17,19,23H,6,11-12H2,1-4H3/t14-,17-,19+,21+/m0/s1
• InChIKey: BWQHHWNHLMXCLS-QBGRRASTSA-N
• SMILES:
  CACTVS 3.385: CC[C]1(C)CC[CH]2[CH]([CH]1[N+]#[C-])c3c([nH]c4ccccc34)C2(C)C
  OpenEye OEToolkits 2.0.4: CC[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c3c4ccccc4[nH]c3C2(C)C)C
  ACDLabs 12.01: CCC4(CCC1C(c3c(C1(C)C)nc2c3cccc2)C4[N+]#[C-])C
  OpenEye OEToolkits 2.0.4: CCC1(CCC2C(C1[N+]#[C-])c3c4ccccc4[nH]c3C2(C)C)C
  CACTVS 3.385: CC[C@]1(C)CC[C@H]2[C@H]([C@H]1[N+]#[C-])c3c([nH]c4ccccc34)C2(C)C
• Formula: C21 H26 N2
• Name: (6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole;
  12-epi-fischerindole U
• ZINC: ZINC000584904679
• PDB chain: 5iqv Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5iqv Structural basis for halogenation by iron- and 2-oxo-glutarate-dependent enzyme WelO5.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): F77 V81 I84 H164 F169 M221
• Binding residue (residue number reindexed from 1): F67 V71 I74 H154 F159 M208
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:5iqv, PDBe:5iqv, PDBj:5iqv
• PDBsum: 5iqv
• PubMed: 27348090
• UniProt: A0A067YX61