Structure of PDB 8pk9 Chain B Binding Site BS01

Receptor Information
>8pk9 Chain B (length=81) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRAQVLALYRAMLRESKRFSAYNYRTYAVRRIRDAFRENKNVKDPVEIQT
LVNKAKRDLGVIRRQVHIGQLYSTDKLIIEN
Ligand information
Ligand ID8Q1
InChIInChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/t21-/m0/s1
InChIKeyMVHUOSAYFQKAMT-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01O=C(CCCCCCCCCCC)SCCNC(CCNC(C(C(COP(=O)(O)O)(C)C)O)=O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
FormulaC23 H45 N2 O8 P S
NameS-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate;
S-dodecanoyl-4'-phosphopantetheine
ChEMBL
DrugBank
ZINCZINC000535385355
PDB chain8pk9 Chain C Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pk9 Mechanism and structural dynamics of sulfur transfer during de novo [2Fe-2S] cluster assembly on ISCU2.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		R6 V9 A39 F40 N43 K44 V46 I52 D62
Binding residue
(residue number reindexed from 1)		R2 V5 A35 F36 N39 K40 V42 I48 D58
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0016226 iron-sulfur cluster assembly
GO:0044571 [2Fe-2S] cluster assembly
GO:0044572 [4Fe-4S] cluster assembly
Cellular Component
GO:0005634 nucleus
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0016604 nuclear body
GO:0099128 mitochondrial [2Fe-2S] assembly complex
GO:1990221 L-cysteine desulfurase complex
GO:1990229 iron-sulfur cluster assembly complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8pk9, PDBe:8pk9, PDBj:8pk9
PDBsum8pk9
PubMed38627381
UniProtQ9HD34|LYRM4_HUMAN LYR motif-containing protein 4 (Gene Name=LYRM4)

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