Structure of PDB 4bcl Chain A Binding Site BS04

Receptor Information
>4bcl Chain A (length=350) Species: 1102 (Prosthecochloris aestuarii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTAHSDYEIILEGGSSSWGQVKGRAKVNVPAAIPLLPTDCNIRIDAKPL
DGVVRFTTKIESVVDSVKNTLNVEVDIANETKDRRIAVGEGSLSVGDFSH
SFSFEGSVVNMYYYRSDAVRRNIPNPIYMQGRQFHDILMKVPLDNNDLVD
TWEGFQQSIGANFGDWIREFWFIGPAFAAINEGGQRISPIVVNSSNVEGG
PVGVTRWKFSHAGSGVVDSISRWTELFPVEQLNKPASIEGGFRSDSQGIE
VKVDGNLPGVSRDAGGGLRRILNHPLIPLVHHGMVGKFNDFTVDTQLKIV
LPKGYKIRYAAPQFRSQNLEEYRWSGGAYARWVEHVCKGGTGQFEVLYAQ
Ligand information
Ligand IDBCL
InChIInChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1
InChIKeyDSJXIQQMORJERS-AGGZHOMASA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@@H]1[C@H](C2=CC3=C(C(=C4[N-]3[Mg+2]56[N]2=C1C=C7[N-]5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C
CACTVS 3.385[Mg++].CC[CH]1[CH](C)C2=Cc3[n-]c(C=C4N=C([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]4C)C5=C6[N-]C(=CC1=N2)C(=C6C(=O)[CH]5C(=O)OC)C)c(C)c3C(C)=O
CACTVS 3.385[Mg++].CC[C@@H]1[C@@H](C)C2=Cc3[n-]c(C=C4N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)C5=C6[N-]C(=CC1=N2)C(=C6C(=O)[C@@H]5C(=O)OC)C)c(C)c3C(C)=O
OpenEye OEToolkits 2.0.7CCC1C(C2=CC3=C(C(=C4[N-]3[Mg+2]56[N]2=C1C=C7[N-]5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(=O)C)C
FormulaC55 H74 Mg N4 O6
NameBACTERIOCHLOROPHYLL A
ChEMBL
DrugBankDB01853
ZINC
PDB chain4bcl Chain A Residue 370 [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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PDB4bcl Chlorophyll Arrangement in a Bacteriochlorophyll Protein from Chlorobium Limicola
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A40 F185 I186 P188 A189 Q198 H297 H298 M300 V301
Binding residue
(residue number reindexed from 1)		A33 F172 I173 P175 A176 Q185 H281 H282 M284 V285
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0042314 bacteriochlorophyll binding
GO:0046872 metal ion binding
Biological Process
GO:0015979 photosynthesis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4bcl, PDBe:4bcl, PDBj:4bcl
PDBsum4bcl
PubMed
UniProtP11741|BCPA_PROAE Bacteriochlorophyll a protein

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