Structure of PDB 1upx Chain A Binding Site BS01

Receptor Information
>1upx Chain A (length=543) Species: 876 (Desulfovibrio desulfuricans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMFCYQCQETVGNKGCTQVGVCGKKPETAALQDALIYVTKGLGQIATR
LRAEGKAVDHRIDRLVTGNLFATITNANFDDDILAERVRMTCAAKKELAA
SLTDKSGLSDAALWEASEKSAMLAKAGTVGVMATTDDDVRSLRWLITFGL
KGMAAYAKHADVLGKHENSLDAFMQEALAKTLDDSLSVADLVALTLETGK
FGVSAMALLDAANTGTYGHPEITKVNIGVGSNPGILISGHDLRDLEMLLK
QTEGTGVDVYTHSEMLPAHYYPAFKKYAHFKGNYGNAWWKQKEEFESFNG
PVLLTTNCLVPPKDSYKDRVYTTGIVGFTGCKHIPGEIGEHKDFSAIIAH
AKTCPAPTEIESGEIIGGFAHNQVLALADKVIDAVKSGAIKKFVVMAGCD
GRAKSRSYYTDFAEGLPKDTVILTAGCAKYRYNKLNLGDIGGIPRVLDAG
QCNDSYSLAVIALKLKEVFGLEDVNDLPIVYNIAWYEQKAVIVLLALLSL
GVKNIHLGPTLPAFLSPNVAKVLVEQFNIGGITSPQDDLKAFF
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 chain1upx Chain A Residue 1544 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1upx Structure of the Hybrid Cluster Protein (Hcp) from Desulfovibrio Desulfuricans Atcc 27774 Containing Molecules in the Oxidized and Reduced States
Resolution1.25 Å
Binding residue
(original residue number in PDB)		C6 Y7 Q8 C9 T12 C18 G22 V23 C24 K26 T75
Binding residue
(residue number reindexed from 1)		C6 Y7 Q8 C9 T12 C18 G22 V23 C24 K26 T75
Annotation score1
Enzymatic activity
Enzyme Commision number 1.7.99.1: hydroxylamine reductase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004601 peroxidase activity
GO:0016491 oxidoreductase activity
GO:0016661 oxidoreductase activity, acting on other nitrogenous compounds as donors
GO:0046872 metal ion binding
GO:0050418 hydroxylamine reductase activity
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0042542 response to hydrogen peroxide
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1upx, PDBe:1upx, PDBj:1upx
PDBsum1upx
PubMed14646063
UniProtQ01770|HCP_DESDA Hydroxylamine reductase (Gene Name=hcp)

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