Structure of PDB 1qjs Chain A Binding Site BS01

Receptor Information
>1qjs Chain A (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 A 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 W171 Y176 R185 Y197 F205 H213 H217 H225 S227 H266 W268 P269 H272
Binding residue
(residue number reindexed from 1)		H33 W148 Y153 R162 Y174 F182 H190 H194 H198 S200 H239 W241 P242 H245
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
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Biological Process
External links
PDB RCSB:1qjs, PDBe:1qjs, PDBj:1qjs
PDBsum1qjs
PubMed10504726
UniProtP20058|HEMO_RABIT Hemopexin (Gene Name=HPX)

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