Structure of PDB 1jju Chain A Binding Site BS02

Receptor Information
>1jju Chain A (length=489) Species: 266 (Paracoccus denitrificans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTGEEVLQNACAACHVQHEDGRWERIDAARKTPEGWDMTVTRMMRNHGVA
LEPEERAAIVRHLSDTRGLSLAETEERRYILEREPVAWDEGPDTSMTQTC
GRCHSYARVALQRRTPEDWKHLVNFHLGQFPTLEYQALARDRDWWGIAQA
EIIPFLARTYPLGEAPDAYADDASGAYVLAGRQPGRGDYTGRLVLKKAGE
DYEVTMTLDFADGSRSFSGTGRILGAGEWRATLSDGTVTIRQIFALQDGR
FSGRWHDADSDVIGGRLAAVKADAAPQVLAVAPARLKIGEETQLRVAGTG
LGSDLTLPEGVAGSVESAGNGVTVLKLTATGTPGPVSLELGGQKVDLVAY
DRPDRISIVPDLTIARIGGNGGPIPKVPAQFEAMGWLNGPDGQPGTGDDI
ALGAFPASWATDNFDEEAEKMQDAKYAGSIDDTGLFTPAEAGPNPERPMQ
TNNAGNLKVIATVDAEGEPLSAEAHLYATVQRFVDAPIR
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain1jju Chain A Residue 992 [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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PDB1jju Structure of a quinohemoprotein amine dehydrogenase with an uncommon redox cofactor and highly unusual crosslinking.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		K31 T39 R42 R45 T99 C100 R102 C103 H104 R108 V109 Q112 R114 L122 H126 F130 L133
Binding residue
(residue number reindexed from 1)		K31 T39 R42 R45 T99 C100 R102 C103 H104 R108 V109 Q112 R114 L122 H126 F130 L133
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:1jju, PDBe:1jju, PDBj:1jju
PDBsum1jju
PubMed11717396
UniProtQ8VUT0

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