Structure of PDB 4l6v Chain 1 Binding Site BS36

Receptor Information
>4l6v Chain 1 (length=739) Species: 1148 (Synechocystis sp. PCC 6803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVSVDNNPVPTSFEKWGKPGHFDRTLARGPKTTTWIWNLHANAHDFDSQT
SDLEDVSRKIFSAHFGHLAVVFVWLSGMYFHGAKFSNYEGWLADPTHIKP
SAQVVWPIVGQGILNGDVGGGFHGIQITSGLFYLWRASGFTDSYQLYCTA
IGGLVMAALMLFAGWFHYHVKAPKLEWFQNVESMMNHHLAGLLGLGSLGW
AGHQIHVSMPINKLLDAGVAPKDIPLPHEFILEPSKMAELYPSFAQGLTP
FFTLNWGVYSDFLTFKGGLNPVTGGLWLSDTAHHHLAIAVLFIIAGHMYR
TNWGIGHSMKEILEAHKGPFTGEGHKGLYEILTTSWHAQLAINLALLGSL
TIIVAQHMYAMPPYPYQAIDYATQLSLFTHHMWIGGFLIVGAGAHGAIFM
VRDYDPAKNVNNLLDRMLRHRDAIISHLNWVCIFLGFHSFGLYIHNDTMR
ALGRPQDMFSDTAIQLQPIFAQWVQHLHTLAPGATAPNALATASYAFGGE
TIAVAGKVAMMPITLGTADFMVHHIHAFTIHVTALILLKGVLYARSSRLV
PDKANLGFRFPCDGPGRGGTCQVSGWDHVFLGLFWMYNSLSIVIFHFSWK
MQSDVWGTVSPDGSVTHVTLGNFAQSAITINGWLRDFLWAQAANVINSYG
SALSAYGIMFLAGHFVFAFSLMFLFSGRGYWQELIESIVWAHNKLNVAPA
IQPRALSIIQGRAVGVAHYLLGGIVTTWAFFLARSLSIG
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 chain4l6v Chain 1 Residue 1140 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4l6v Crystal structures of virus-like photosystem I complexes from the mesophilic cyanobacterium Synechocystis PCC 6803.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		W49 F681 Q722 A725 V726 H730
Binding residue
(residue number reindexed from 1)		W37 F669 Q710 A713 V714 H718
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:0005886 plasma membrane
GO:0009522 photosystem I
GO:0009579 thylakoid
GO:0016020 membrane
GO:0031676 plasma membrane-derived thylakoid membrane
GO:0042651 thylakoid membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4l6v, PDBe:4l6v, PDBj:4l6v
PDBsum4l6v
PubMed24473073
UniProtP29254|PSAA_SYNY3 Photosystem I P700 chlorophyll a apoprotein A1 (Gene Name=psaA)

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