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Receptor Information

>3pq5 Chain B (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 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

3pq5 Chain B Residue 760 [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	3pq5 Modulation of heme orientation and binding by a single residue in catalase HPII of Escherichia coli.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	R125 V127 H128 R165 V199 G200 N201 F206 F214 C274 F391 R411 S414 Y415 T418
Binding residue (residue number reindexed from 1)	R98 V100 H101 R138 V172 G173 N174 F179 F187 C247 F364 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:3pq5, PDBe:3pq5, PDBj:3pq5
PDBsum	3pq5
PubMed	21332158
UniProt	P21179\|CATE_ECOLI Catalase HPII (Gene Name=katE)

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Structure of PDB 3pq5 Chain B Binding Site BS01