Structure of PDB 4kt0 Chain A Binding Site BS30

Receptor Information
>4kt0 Chain A (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 chain4kt0 Chain A Residue 1136 [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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PDB4kt0 Crystal structures of virus-like photosystem I complexes from the mesophilic cyanobacterium Synechocystis PCC 6803.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F446 L447 P480 F482 A483 F532 H535 H536
Binding residue
(residue number reindexed from 1)		F434 L435 P468 F470 A471 F520 H523 H524
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4kt0, PDBe:4kt0, PDBj:4kt0
PDBsum4kt0
PubMed24473073
UniProtP29254|PSAA_SYNY3 Photosystem I P700 chlorophyll a apoprotein A1 (Gene Name=psaA)

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