Structure of PDB 2vpy Chain A Binding Site BS01

Receptor Information
>2vpy Chain A (length=734) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APWYAQEVKSVYQICEGCFWRCGIVAHAVGNRVYKVEGYEANPKSRGRLC
PRGQGAPQTTYDPDRLKRPLIRVEGSQRGEGKYRVATWEEALDHIAKKML
EIREKYGPEAIAFFGHGTGDYWFVDFLPAAWGSPNAAKPSVSLCTAPREV
ASQWVFGRPIGGHEPIDWENARYIVLIGHHIGEDTHNTQLQDFALALKNG
AKVVVVDPRFSTAAAKAHRWLPIKPGTDTALLLAWIHVLIYEDLYDKEYV
AKYTVGFEELKAHVKDFTPEWAEKHTEIPAQVIREVAREMAAHKPRAVLP
PTRHNVWYGDDTYRVMALLYVNVLLGNYGRPGGFYIAQSPYLEKYPLPPL
PLEPAAGGCSGPSGGDHEPEGFKPRADKGKFFARSTAIQELIEPMITGEP
YPIKGLFAYGINLFHSIPNVPRTKEALKNLDLYVAIDVLPQEHVMWADVI
LPEATYLERYDDFVLVAHKTPFIQLRTPAHEPLFDTKPGWWIARELGLRL
GLEQYFPWKTIEEYLETRLQSLGLDLETMKGMGTLVQRGKPWLEDWEKEG
RLPFGTASGKIELYCQRFKEAGHQPLPVFTPPEEPPEGFYRLLYGRSPVH
TFARTQNNWVLMEMDPENEVWIHKEEAKRLGLKEGDYVMLVNQDGVKEGP
VRVKPTARIRKDCVYIVHGFGHKAPLMRLAHGRGASDNYLQTRYKLDPIS
GGAGLRVNFVRLEKAERPRLPSLTGLAKRPFDER
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain2vpy Chain A Residue 1764 [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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PDB2vpy Molecular Mechanism of Energy Conservation in Polysulfide Respiration.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		C44 G46 C47 W49 C51 L78 C79 R81 G82 N216
Binding residue
(residue number reindexed from 1)		C15 G17 C18 W20 C22 L49 C50 R52 G53 N187
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R81 H145 D149 K167 C173 T174 R332 Y364 P369 Y370 P380
Catalytic site (residue number reindexed from 1) R52 H116 D120 K138 C144 T145 R303 Y335 P340 Y341 P351
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0043546 molybdopterin cofactor binding
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:2vpy, PDBe:2vpy, PDBj:2vpy
PDBsum2vpy
PubMed18536726
UniProtQ72LA4

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