Structure of PDB 6nwa Chain a Binding Site BS38

Receptor Information
>6nwa 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
PDKANLGFRFPCDGPGRGGTCQVSGWDHVFLGLFWMYNSLSVVIFHFSWK
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 chain6nwa Chain a Residue 1135 [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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PDB6nwa The structure of the stress-induced photosystem I-IsiA antenna supercomplex.
Resolution3.48 Å
Binding residue
(original residue number in PDB)		Y371 A483 V486 Q487 F509 H535 H538 V605 H608 K612
Binding residue
(residue number reindexed from 1)		Y359 A471 V474 Q475 F497 H523 H526 V593 H596 K600
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:6nwa, PDBe:6nwa, PDBj:6nwa
PDBsum6nwa
PubMed31133699
UniProtP29254|PSAA_SYNY3 Photosystem I P700 chlorophyll a apoprotein A1 (Gene Name=psaA)

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