Structure of PDB 8wmv Chain B Binding Site BS39

Receptor Information
>8wmv Chain B (length=732) Species: 52970 (Rhodomonas salina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKFPKFSQALAQDPATRRIWYGLATAHDLESHDGMTEENLYQKIFASHFG
HLAVIFLWTSGNLFHVAWQGNFEQWVLNPLKVKPIAHAIWDPHFGQPAVK
AFTKGGVSYPVNIATSGVYHWWYTIGMRSNTDLYAGSLFLLFLAGVFLFA
GWLHLQPKFRPGLSWFKNNESRLNHHLSGLFGFSSLAWSAHLIHVAIPEA
RGQHVCWDNFTKVAPHPAGLQPFFTGNWGAYAASPDTTNHIFGTSEGAGT
AILTFLGGFHPQTQALWLTDIAHHHLAIGVVFIFAGHMYRTNWGIGHSLK
EILDAHRPPGGRLGAGHKGIFETLTNSLHFQLGLALASLGVITSLVAQHM
YALPSYAFIAKDYVTQSALYTHHQYIAGFLMVGAFAHGAIFFVRDYDPEQ
NKNNVLARILDHKEAIISHLSWVSLFLGFHTLGIYVHNDVVVAFGTPEKQ
ILVEPVFAQWIQASSGKALYGFDVLLSSTNSVAANASSNIWLPGWLEAIN
SGKNSLFLPIGPGDFLIHHAIALALHTTTLILVKGALDARGSKLMPDKKD
FGYAFPCDGPGRGGTCDISAWDAFYLSMFWMLNTIGWVTFYWHWKHITIW
QGNAGQFNESSTYIMGWLRDYLWLNSSPLINGYNPFGMNSLSVWSWMFLF
GHLIWATGFMFLISWRGYWQELIETLVWAHERTPLANLVRWKDKPVALSI
VQARLVGLIHFTAGYIFTYAAFVIASTTGKFG
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 chain8wmv Chain B Residue 832 [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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PDB8wmv Growth phase-dependent reorganization of cryptophyte photosystem I antennae.
Resolution2.94 Å
Binding residue
(original residue number in PDB)		F427 L428 P456 F458 A459 F516 H519 H520
Binding residue
(residue number reindexed from 1)		F426 L427 P455 F457 A458 F515 H518 H519
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:8wmv, PDBe:8wmv, PDBj:8wmv
PDBsum8wmv
PubMed38734819
UniProtA6MVZ6|PSAB_RHDSA Photosystem I P700 chlorophyll a apoprotein A2 (Gene Name=psaB)

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