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Receptor Information

>4env Chain C (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
AIPQGQIAHDTFWDYVSLQPETLHNVMWAMSDRGIPRSYRTMEGFGIHTF
RLINAEGKATFVRFHWKPLAGKASLVWDEAQKLTGRDPDFHRRELWEAIE
AGDFPEYELGFQLIPEEDEFKFDFDLLDPTKLIPEELVPVQRVGKMVLNR
NPDNFFAENEQAAFHPGHIVPGLDFTNDPLLQGRLFSYTDTQISRLGGPN
FHEIPINRPTCPYHNFQRDGMHRMGIDTNPANYEPNSINDNWPRETPPGP
KRGGFESYQERVEGNKVRERSPSFGEYYSHPRLFWLSQTPFEQRHIVDGF
SFELSKVVRPYIRERVVDQLAHIDLTLAQAVAKNLGIELTDDQLNITPPP
DVNGLKKDPSLSLYAIPDGDVKGRVVAILLNDEVRSADLLAILKALKAKG
VHAKLLYSRMGEVTADDGTVLPIAATFAGAPSLTVDAVIVPCGNIADIAD
NGDANYYLMEAYKHLKPIALAGDARKFKATIKIADQGEEGIVEADSADGS
FMDELLTLMAAHRVWSRIPKIDKIPA

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

4env Chain C 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	4env Influence of main channel structure on H(2)O(2) access to the heme cavity of catalase KatE of Escherichia coli.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	R125 V127 H128 R165 V199 G200 N201 F214 I274 H275 F391 L407 R411 S414 Y415 T418
Binding residue (residue number reindexed from 1)	R98 V100 H101 R138 V172 G173 N174 F187 I247 H248 F364 L380 R384 S387 Y388 T391
Annotation score	1

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.

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

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Structure of PDB 4env Chain C Binding Site BS01