Structure of PDB 2e7z Chain A Binding Site BS01

Receptor Information
>2e7z Chain A (length=727) Species: 29542 (Syntrophotalea acetylenica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKHVVCQSCDINCVVEAEVKADGKIQTKSISEPHPTTPPNSICMKSVNAD
TIRTHKDRVLYPLKNVGSKRGEQRWERISWDQALDEIAEKLKKIIAKYGP
ESLGVSQTEINQQSEYGTLRRFMNLLGSPNWTSAMYMCIGNTAGVHRVTH
GSYSFASFADSNCLLFIGKNLSNHNWVSQFNDLKAALKRGCKLIVLDPRR
TKVAEMADIWLPLRYGTDAALFLGMINVIINEQLYDKEFVENWCVGFEEL
KERVQEYPLDKVAEITGCDAGEIRKAAVMFATESPASIPWAVSTDMQKNS
CSAIRAQCILRAIVGSFVNGAEILGAPHSDLVPISKIQMHEALPEEKKKL
QLGTETYPFLTYTGMSALEEPSERVYGVKYFHNMGAFMANPTALFTAMAT
EKPYPVKAFFALASNALMGYANQQNALKGLMNQDLVVCYDQFMTPTAQLA
DYVLPGDHWLERPVVQPNWEGIPFGNTSQQVVEPAGEAKDEYYFIRELAV
RMGLEEHFPWKDRLELINYRISPTGMEWEEYQKQYTYMSKLPDYFGPEGV
GVATPSGKVELYSSVFEKLGYDPLPYYHEPLQTEISDPELAKEYPLILFA
GLREDSNFQSCYHQPGILRDAEPDPVALLHPKTAQSLGLPSGEWIWVETT
HGRLKLLLKHDGAQPEGTIRIPHGRWCPEQEGGPETGFSGAMLHNDAMVL
SDDDWNLDPEQGLPNLRGGILAKAYKC
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 chain2e7z Chain A Residue 800 [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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PDB2e7z Structure of the non-redox-active tungsten/[4Fe:4S] enzyme acetylene hydratase
Resolution1.26 Å
Binding residue
(original residue number in PDB)		C9 S11 C12 I14 N15 C16 C46 K48 S49 W179 V180
Binding residue
(residue number reindexed from 1)		C6 S8 C9 I11 N12 C13 C43 K45 S46 W176 V177
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K48 T111 I113 W134 C141 I142 V295 S338 K339 I340
Catalytic site (residue number reindexed from 1) K45 T108 I110 W131 C138 I139 V292 S335 K336 I337
Enzyme Commision number 4.2.1.112: acetylene hydratase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016829 lyase activity
GO:0018818 acetylene hydratase 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:2e7z, PDBe:2e7z, PDBj:2e7z
PDBsum2e7z
PubMed17360611
UniProtQ71EW5|AHY_SYNAC Acetylene hydratase

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