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Receptor Information

>4enq Chain A (length=725) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LAPEDGSHRPAAEPTPPGAQPTAPGSLKAPDTRNEKLNSLEDVRKGSENY
ALTTNQGVRIADDQNSLRAGSRGPTLLEDFILREKITHFDHERIPERIVH
ARGSAAHGYFQPYKSLSDITKADFLSDPNKITPVFVRFSTVQGGAGSADT
VRDIRGFATKFYTEEGIFDLVGNNTPIFFIQDAHKFPDFVHAVKPEPHWA
IPQGQSAHDTFWDYVSLQPETLHNVMWAMSDRGIPRSYRTMEGFGIHTFR
LINAEGKATFVRFHWKPLAGKASLVWDEAQKLTGRDPDFHRRELWEAIEA
GDFPEYELGFQLIPEEDEFKFDFDLLDPTKLIPEELVPVQRVGKMVLNRN
PDNFFAENEQAAFHPGHIVPGLDFTNDPLLQGRLFSYTDTQISRLGGPNF
HEIPINRPTCPYHNFQRDGMHRMGIDTNPANYEPNSINDNWPRETPPGPK
RGGFESYQERVEGNKVRERSPSFGEYYSHPRLFWLSQTPFEQRHIVDGFS
FDLSKVVRPYIRERVVDQLAHIDLTLAQAVAKNLGIELTDDQLNITPPPD
VNGLKKDPSLSLYAIPDGDVKGRVVAILLNDEVRSADLLAILKALKAKGV
HAKLLYSRMGEVTADDGTVLPIAATFAGAPSLTVDAVIVPCGNIADIADN
GDANYYLMEAYKHLKPIALAGDARKFKATIKIADQGEEGIVEADSADGSF
MDELLTLMAAHRVWSRIPKIDKIPA

Ligand ID

HDD

InChI

InChI=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

InChIKey

UMGOPAWIGKFTRK-QQDQPIDJSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c2n3c(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 3.341	Cc1c(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 3.341	Cc1c(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 10.04	O=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 1.5.0	Cc1c2n3c(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

Formula

C34 H32 Fe N4 O5

Name

CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE;
HEME

ChEMBL

DrugBank

ZINC

PDB chain

4enq Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4enq Influence of main channel structure on H(2)O(2) access to the heme cavity of catalase KatE of Escherichia coli.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	R125 V127 H128 R165 V199 G200 N201 F206 F214 I274 H275 F391 L407 R411 S414 Y415 T418 Q419
Binding residue (residue number reindexed from 1)	R97 V99 H100 R137 V171 G172 N173 F178 F186 I246 H247 F363 L379 R383 S386 Y387 T390 Q391
Annotation score	1

Catalytic site (original residue number in PDB)	H128 N201 H392
Catalytic site (residue number reindexed from 1)	H100 N173 H364
Enzyme Commision number	1.11.1.6: catalase.

	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

PDB	RCSB:4enq, PDBe:4enq, PDBj:4enq
PDBsum	4enq
PubMed	22820098
UniProt	P21179\|CATE_ECOLI Catalase HPII (Gene Name=katE)

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Structure of PDB 4enq Chain A Binding Site BS01