Structure of PDB 1ye9 Chain I Binding Site BS01

Receptor Information
>1ye9 Chain I (length=223) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SENYALTTNQGVRIADDQNSLRAGSRGPTLLEDFILREKITHFDHERIPE
RIVHARGSAAHGYFQPYKSLSDITKADFLSDPNKITPVFVRFSTVQGGAG
SADTVRDIRGFATKFYTEEGIFDLVGNNTPIFFIQDAHKFPDFVHAVKPE
PHWAIPQGQSAHDTFWDYVSLQPETLHNVMWAMSDRGIPRSYRTMEGFGI
HTFRLINAEGKATFVRFHWKPLA
Ligand information
Ligand IDHDD
InChIInChI=1S/C34H32N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H,39,40);/q-4;+4/b23-13-,26-14-,29-15-,30-16-;/t33-,34+;/m0./s1
InChIKeyUMGOPAWIGKFTRK-QQDQPIDJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2n3c(c1CCC(=O)O)C=C4[C@]5(CCC(=O)O5)[C@@](C6=Cc7c(c(c8n7[Fe]3(N64)N9C(=C2)C(=C(C9=C8)C=C)C)C)C=C)(C)O
CACTVS 3.341Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe]468)C(=C7C=C)C)c(C)c5C=C)[C](C)(O)[C]39CCC(=O)O9
CACTVS 3.341Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe@]468)C(=C7C=C)C)c(C)c5C=C)[C@](C)(O)[C@@]39CCC(=O)O9
ACDLabs 10.04O=C(O)CCc1c(c2C=C7C(=C(\C=C)C6=Cc5c(c(\C=C)c4C=C9N3C(=Cc1n2[Fe]3(n45)N67)C8(OC(=O)CC8)C9(O)C)C)C)C
OpenEye OEToolkits 1.5.0Cc1c2n3c(c1CCC(=O)O)C=C4C5(CCC(=O)O5)C(C6=Cc7c(c(c8n7[Fe]3(N64)N9C(=C2)C(=C(C9=C8)C=C)C)C)C=C)(C)O
FormulaC34 H32 Fe N4 O5
NameCIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE;
HEME
ChEMBL
DrugBank
ZINC
PDB chain1ye9 Chain M Residue 760 [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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PDB1ye9 Characterization of a Large Subunit Catalase Truncated by Proteolytic Cleavage(,)
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R125 I126 V127 H128 R165 V199 G200 N201 F214 H275
Binding residue
(residue number reindexed from 1)		R51 I52 V53 H54 R91 V125 G126 N127 F140 H201
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H128 N201
Catalytic site (residue number reindexed from 1) H54 N127
Enzyme Commision number 1.11.1.6: catalase.
Gene Ontology
Molecular Function
GO:0004096 catalase activity
GO:0020037 heme binding
Biological Process
GO:0006979 response to oxidative stress

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ye9, PDBe:1ye9, PDBj:1ye9
PDBsum1ye9
PubMed15823018
UniProtP21179|CATE_ECOLI Catalase HPII (Gene Name=katE)

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