Structure of PDB 6qph Chain A Binding Site BS19

Receptor Information
>6qph Chain A (length=739) Species: 3046 (Dunaliella salina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKIAVDRNPVETNFEKWAKPGHFSRALAKGPNTTTWIWNLHADAHDFDNH
TSDLEEISRKVFSAHFGQLGIILIWLSGMYFHGARFSNYEGWLSDPTHIK
PSAQVVWPIVGQEILNGDVGGGFQGIQITSGFFQLWRASGITSELQLYST
AIGGLVLAAACFFAGWFHYHKAAPKLEWFQNVESMLNHHLAGLLGLGSLA
WAGHQIHVSLPVNKLLDAGVDPKEIPLPHEFLLNQSIIADLYPSFSKGLA
PFFTLNWAEYSDFLTFKGGLNPVTGGLWLSDTAHHHLAIAVLFLVAGHQY
RTNWGIGHSIKDILESHKGPFTGNGHAGLYEILTTSWHAQLAINLALFGS
LSIIVAHHMYAMPPYPYLATDYGTQLSLFTHHMWIGGFCVVGAGAHAAIF
MVRDYDPTNNYNNLLDRVIRHRDAIISHLNWVSIFLGFHSFGLYIHNDTM
SALGRPQDMFSDTAIQLQPVFAQWIQNTHFTAPQLTAPNALAATSLTWGG
DVVAVGGKVAMMPIALGTSDFLVHHIHAFTIHVTVLILLKGVLFARSSRL
IPDKANLGFRFPCDGPGRGGTCQVSAWDHVFLGLFWMYNSLSIVIFHFSW
KMQSDVWGTVTDSGVSHITGGNFAQSANTINGWLRDFLWAQSSQVIQSYG
SALSAYGLMFLGAHFVWAFSLMFLFSGRGYWQELIESIVWAHNKLRVAPS
IQPRALSITQGRAVGVAHYLLGGIATTWSFFLARIIAVG
Ligand information
Ligand IDCLA
InChIInChI=1S/C55H73N4O5.Mg/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;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1
InChIKeyATNHDLDRLWWWCB-AENOIHSZSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=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=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
ACDLabs 12.01O=C(OC)C1C(=O)C2=C(C)C3=CC=4C(CC)=C(C)C5=Cc6c(C=C)c(C)c7C=C8C(C)C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C=9C1=C2N3[Mg](n76)(N5=4)N8=9
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=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=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Mg][N@@]5C(=CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
FormulaC55 H72 Mg N4 O5
NameCHLOROPHYLL A
ChEMBL
DrugBankDB02133
ZINC
PDB chain6qph Chain A Residue 1117 [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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PDB6qph Structure of a minimal photosystem I from the green alga Dunaliella salina.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		L206 G209 S210 W213 Q217 H297 H298 I301 V367 P376
Binding residue
(residue number reindexed from 1)		L194 G197 S198 W201 Q205 H285 H286 I289 V355 P364
Annotation score1
Enzymatic activity
Enzyme Commision number 1.97.1.12: photosystem I.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0009055 electron transfer activity
GO:0016168 chlorophyll binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0015979 photosynthesis
Cellular Component
GO:0009507 chloroplast
GO:0009522 photosystem I
GO:0009535 chloroplast thylakoid membrane
GO:0009579 thylakoid
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6qph, PDBe:6qph, PDBj:6qph
PDBsum6qph
PubMed32123351
UniProtD0FXV2

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