Structure of PDB 4pbu Chain A Binding Site BS06

Receptor Information
>4pbu Chain A (length=334) Species: 197221 (Thermosynechococcus vestitus BP-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANLWERFCNWVTSTDNRLYVGWFGVIMIPTLLAATICFVIAFIAAPPVDI
DGIREPVSGSLLYGNNIITGAVVPSSNAIGLHFYPIWEAASLDEWLYNGG
PYQLIIFHFLLGASCYMGRQWELSYRLGMRPWICVAYSAPLASAFAVFLI
YPIGQGSFSDGMPLGISGTFNFMIVFQAEHNILMHPFHQLGVAGVFGGAL
FCAMHGSLVTSSLIRETTETESANYGYKFGQEEETYNIVAAHGYFGRLIF
QYASFNNSRSLHFFLAAWPVVGVWFAALGISTMAFNLNGFNFNHSVIDAK
GNVINTWADIINRANLGMEVMHERNAHNFPLDLA
Ligand information
Ligand IDPHO
InChIInChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1
InChIKeyCQIKWXUXPNUNDV-RCBXBCQGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC1=C(c2cc3c(c(c([nH]3)cc4nc(c5c6c(c(c([nH]6)cc1n2)C)C(=O)C5C(=O)OC)C(C4C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C=C)C
CACTVS 3.370CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c5[C@@H](C(=O)OC)C(=O)c6c(C)c([nH]c56)cc1n2)c(C)c3C=C
ACDLabs 12.01O=C(OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)CCC6c4nc(cc1c(c(\C=C)c(n1)cc5nc(cc3c(c2C(=O)C(c4c2n3)C(=O)OC)C)C(=C5C)CC)C)C6C
OpenEye OEToolkits 1.7.6CCC1=C(/c/2c/c3c(c(c([nH]3)/cc/4\nc(c5c6c(c(/c(/[nH]6)c/c1n2)C)C(=O)[C@@H]5C(=O)OC)[C@H]([C@@H]4C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C=C)C
CACTVS 3.370CCc1c(C)c2cc3[nH]c(cc4nc([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]4C)c5[CH](C(=O)OC)C(=O)c6c(C)c([nH]c56)cc1n2)c(C)c3C=C
FormulaC55 H74 N4 O5
NamePHEOPHYTIN A
ChEMBLCHEMBL3349047
DrugBank
ZINC
PDB chain4pbu Chain A Residue 608 [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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PDB4pbu Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser.
Resolution5.0 Å
Binding residue
(original residue number in PDB)		L41 A44 T45 F48 I115 Y126 A146 Y147 P150 F158 G175 P279
Binding residue
(residue number reindexed from 1)		L31 A34 T35 F38 I105 Y116 A136 Y137 P140 F148 G165 P269
Annotation score1
Enzymatic activity
Enzyme Commision number 1.10.3.9: photosystem II.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0010242 oxygen evolving activity
GO:0016168 chlorophyll binding
GO:0016491 oxidoreductase activity
GO:0016682 oxidoreductase activity, acting on diphenols and related substances as donors, oxygen as acceptor
GO:0045156 electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity
GO:0046872 metal ion binding
Biological Process
GO:0009635 response to herbicide
GO:0009772 photosynthetic electron transport in photosystem II
GO:0015979 photosynthesis
GO:0019684 photosynthesis, light reaction
Cellular Component
GO:0009523 photosystem II
GO:0009579 thylakoid
GO:0016020 membrane
GO:0031676 plasma membrane-derived thylakoid membrane
GO:0042651 thylakoid membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4pbu, PDBe:4pbu, PDBj:4pbu
PDBsum4pbu
PubMed25043005
UniProtP0A444|PSBA1_THEVB Photosystem II protein D1 1 (Gene Name=psbA1)

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