Structure of PDB 1sl9 Chain A Binding Site BS01

Receptor Information

>1sl9 Chain A (length=186) Species: 32570 (Obelia longissima)

YAVKLKTDFDNPRWIKRHKHMFDFLDINGNGKITLDEIVSKASDDICAKL
EATPEQTKRHQVCVEAFFRGCGMEYGKEIAFPQFLDGWKQLATSELKKWA
RNEPTLIREWGDAVFDIFGTITLDEWKAYGKISGISPSQEDCEATFRHCD
LDNAGDLDVDEMTRQHLGFWYTLDPEADGLYGNGVP

Ligand information

• Ligand ID: CZH
• InChI: InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1
• InChIKey: HOSWCJDTHOAORT-SANMLTNESA-N
• SMILES:
  CACTVS 3.341: OO[C]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)CC2=NC(=CN3C2=N[C@@](C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(cc4)O)OO)c5ccc(cc5)O
  ACDLabs 10.04: O=C1N3C=C(N=C(C3=NC1(OO)Cc2ccc(O)cc2)Cc4ccccc4)c5ccc(O)cc5
  CACTVS 3.341: OO[C@]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
• Formula: C26 H21 N3 O5
• Name: C2-HYDROPEROXY-COELENTERAZINE;
  8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
• DrugBank: DB02241
• ZINC: ZINC000058660460
• PDB chain: 1sl9 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1sl9 Preparation and X-ray Crystallographic Analysis of the Ca2+-discharged Photoprotein Obelin
• Resolution: 1.17 Å
• Binding residue (original residue number in PDB): H22 M25 I50 F88 W92 I111 W114 G115 Y138 I144 H175 W179 Y190
• Binding residue (residue number reindexed from 1): H18 M21 I46 F84 W88 I107 W110 G111 Y129 I135 H166 W170 Y181
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H22 W92 Y138 H175 Y190
• Catalytic site (residue number reindexed from 1): H18 W88 Y129 H166 Y181

Gene Ontology

Molecular Function

• GO:0005509 calcium ion binding
• GO:0046872 metal ion binding

Biological Process

• GO:0008218 bioluminescence

External links

• PDB: RCSB:1sl9, PDBe:1sl9, PDBj:1sl9
• PDBsum: 1sl9
• UniProt: Q27709|OBL_OBELO Obelin