Structure of PDB 6kmw Chain aA Binding Site BS36

Receptor Information
>6kmw Chain aA (length=721) Species: 1641165 (Halomicronema hongdechloris C2206) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTWIWDLHADAHDFDSHTSDLEDISRKIFSAHFGHLAVIFIWLSGMYFH
GAKFSNYEAWLSNPTGIKPSAQVVWPIFGQEILNGDVGGGFHGIQITSGL
FQMWRANGITNSFELYCTAIGALVMAGLMLFAGWFHYHKKAPKLEWFQNV
ESMMNHHLAGLLGLGCLGYAGQQIHVSLPINACLDAIDAGKPLTVGGKVI
DSVAAIPLPHEWILNPSLMTDIYPSFAEGLKPFFTLNWSVYADFLTFNGG
LNPQTGGLWLTDTAHHHLALAVLFIVAGHFYRTNWGIGHSFKEVLEAHKG
PVTGEGHKGMYEIFTTSWHCQLSWNLAWIGSLSILVAHHMYSMPPYPYIA
TDYPTQLSLFTHHMWIGGFLIVGAGAHAAIFMVRDYDPATHINNLLDRVI
RHRDAIISHLNWVCIFLGFHSFGLYVHNDTMRAFGRPQDMFSDTGIQLQP
VFAQWVQNLHAAAAGGTAPNAAAGVSPAFGGDILAVVGKVAMMPITLGTA
DFLVHHIHAFTIHVTVLILLKGVLFARNSRLIPDKGELGFRFPCDGPGRG
GTCQVSGWDHVFLGLFWMYNSLSIVIFHFSWKMQSDVWGSVSPDGSVSHI
TAGNFAQSAITINGWLRDFLWAQASQVIGSYGSALSAYGLLFLGAHFVWA
FSLMFLFSGRGYWQELIESIVWAHNKLKVAPAIQPRALSITQGRAVGVAH
FLLGGIATTWAFFLARIIAVG
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 chain6kmw Chain aA Residue 836 [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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PDB6kmw Structural basis for the adaptation and function of chlorophyll f in photosystem I.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		H381 Y384 A496 V499 Q500 F522 I538 H548 H551 V618 H621 K625
Binding residue
(residue number reindexed from 1)		H338 Y341 A453 V456 Q457 F479 I495 H505 H508 V575 H578 K582
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: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:6kmw, PDBe:6kmw, PDBj:6kmw
PDBsum6kmw
PubMed31932639
UniProtA0A1Z3HRW4

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