Structure of PDB 3pq4 Chain A Binding Site BS02

Receptor Information
>3pq4 Chain A (length=726) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLAPEDGSHRPAAEPTPPGAQPTAPGSLKAPDTRNEKLNSLEDVRKGSEN
YALTTNQGVRIADDQNSLRAGSRGPTLLEDFILREKITHFDHERIPERIV
HARGSAAHGYFQPYKSLSDITKADFLSDPNKITPVFVRFSTVQGGAGSAD
TVRDIRGFATKFYTEEGIFDLVGNNTPIFFIQDAHKFPDFVHAVKPEPHW
AIPQGQSAHDTFWDYVSLQPETLHNVMWAMSDRGIPRSYRTMEGFGCHTF
RLINAEGKATFVRFHWKPLAGKASLVWDEAQKLTGRDPDFHRRELWEAIE
AGDFPEYELGFQLIPEEDEFKFDFDLLDPTKLIPEELVPVQRVGKMVLNR
NPDNFFAENEQAAFHPGHIVPGLDFTNDPLLQGRLFSYTDTQISRLGGPN
FHEIPINRPTAPYHNFQRDGMHRMGIDTNPANYEPNSINDNWPRETPPGP
KRGGFESYQERVEGNKVRERSPSFGEYYSHPRLFWLSQTPFEQRHIVDGF
SFELSKVVRPYIRERVVDQLAHIDLTLAQAVAKNLGIELTDDQLNITPPP
DVNGLKKDPSLSLYAIPDGDVKGRVVAILLNDEVRSADLLAILKALKAKG
VHAKLLYSRMGEVTADDGTVLPIAATFAGAPSLTVDAVIVPAGNIADIAD
NGDANYYLMEAYKHLKPIALAGDARKFKATIKIADQGEEGIVEADSADGS
FMDELLTLMAAHRVWSRIPKIDKIPA
Ligand information
Ligand IDHDE
InChIInChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,42)34(12-11-32(41)43-34)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h15-16,42H,7-14H2,1-6H3,(H,39,40);/q-4;+4/b29-15-,30-16-;/t33-,34+;/m0./s1
InChIKeySQSYUADQFVTXKU-CAMYIWQSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCc1c(c2n3c1Cc4c(c(c5n4[Fe]36n7c(c(c(c7C=C8N6C(=C5)[C@@]9([C@@]8(C)O)CCC(=O)O9)C)CC)C2)CCC(=O)O)C)C
CACTVS 3.370CCc1c(C)c2Cc3n4c(C=C5[N@]6C(=Cc7n8c(Cc1n2[Fe@@]468)c(C)c7CCC(O)=O)[C@]9(CCC(=O)O9)[C@@]5(C)O)c(C)c3CC
CACTVS 3.370CCc1c(C)c2Cc3n4c(C=C5[N]6C(=Cc7n8c(Cc1n2[Fe]468)c(C)c7CCC(O)=O)[C]9(CCC(=O)O9)[C]5(C)O)c(C)c3CC
ACDLabs 12.01O=C(O)CCc9c(c4n6c9C=C8N5C(=Cc1c(c(c3n1[Fe]56n2c(c(c(c2C3)C)CC)C4)CC)C)C(O)(C)C87OC(=O)CC7)C
OpenEye OEToolkits 1.7.0CCc1c(c2n3c1Cc4c(c(c5n4[Fe]36n7c(c(c(c7C=C8N6C(=C5)C9(C8(C)O)CCC(=O)O9)C)CC)C2)CCC(=O)O)C)C
FormulaC34 H38 Fe N4 O5
NameCIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S
ChEMBL
DrugBank
ZINC
PDB chain3pq4 Chain A Residue 761 [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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PDB3pq4 Modulation of heme orientation and binding by a single residue in catalase HPII of Escherichia coli.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		R125 V127 H128 R165 V199 G200 N201 A211 F214 C274 F391 L407 R411 S414 Y415 T418 Q419
Binding residue
(residue number reindexed from 1)		R98 V100 H101 R138 V172 G173 N174 A184 F187 C247 F364 L380 R384 S387 Y388 T391 Q392
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H128 N201 H392
Catalytic site (residue number reindexed from 1) H101 N174 H365
Enzyme Commision number 1.11.1.6: catalase.
Gene Ontology
Molecular Function
GO:0004096 catalase activity
GO:0004601 peroxidase activity
GO:0005506 iron ion binding
GO:0020037 heme binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006972 hyperosmotic response
GO:0006974 DNA damage response
GO:0006979 response to oxidative stress
GO:0042744 hydrogen peroxide catabolic process
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3pq4, PDBe:3pq4, PDBj:3pq4
PDBsum3pq4
PubMed21332158
UniProtP21179|CATE_ECOLI Catalase HPII (Gene Name=katE)

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