Structure of PDB 1qjs Chain B Binding Site BS01

Receptor Information
>1qjs Chain B (length=408) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEQCSDGWSFDATTLDDNGTMLFFKDEFVWKSHRGIRELISERWKNFIGP
VDAAFRHGHTSVYLIKGDKVWVYTSEKNEKVYPKSLQDEFPGIPFPLDAA
VECHRGECQDEGILFFQGNRKWFWDLTTGTKKERSWPAVGNCTSALRWLG
RYYCFQGNQFLRFNPVSGEVPPGYPLDVRDYFLSCPGRGHRSSHRHGHES
TRCDPDLVLSAMVSDNHGATYVFSGSHYWRLDTNRDGWHSWPIAHQWPQG
PSTVDAAFSWEDKLYLIQDTKVYVFLTKGGYTLVNGYPKRLEKELGSPPV
ISLEAVDAAFVCPGSSRLHIMAGRRLWWLDLKSGAQATWTELPWPHEKVD
GALCMEKPLGPNSCSTSGPNLYLIHGPNLYCYRHVDKLNAAKNLPQPQRV
SRLLGCTH
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 chain1qjs Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qjs Crystal Structure of Hemopexin Reveals a Novel High-Affinity Heme Site Formed between Two Beta-Propeller Domains.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		H56 Y176 F183 Y197 Y204 F205 H213 R214 H266
Binding residue
(residue number reindexed from 1)		H33 Y153 F160 Y174 Y181 F182 H190 R191 H239
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015232 heme transmembrane transporter activity
Biological Process
GO:0006879 intracellular iron ion homeostasis
GO:0015886 heme transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1qjs, PDBe:1qjs, PDBj:1qjs
PDBsum1qjs
PubMed10504726
UniProtP20058|HEMO_RABIT Hemopexin (Gene Name=HPX)

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