Structure of PDB 1qhu Chain A Binding Site BS01

Receptor Information
>1qhu Chain A (length=398) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEQCSDGWSFDATTLDDNGTMLFFKDEFVWKSHRGIRELISERWKNFIGP
VDAAFRHGHTSVYLIKGDKVWVYTSPKSLQDEFPGIPFPLDAAVECHRGE
CQDEGILFFQGNRKWFWDLTTGTKKERSWPAVGNCTSALRWLGRYYCFQG
NQFLRFNPVSGEVPPGYPLDVRDYFLSCPGRGHRSHGHESTRCDPDLVLS
AMVSDNHGATYVFSGSHYWRLDTNRDGWHSWPIAHQWPQGPSTVDAAFSW
EDKLYLIQDTKVYVFLTKGGYTLVNGYPKRLEKELGSPPVISLEAVDAAF
VCPGSSRLHIMAGRRLWWLDLKSGAQATWTELPWPHEKVDGALCMEKPLG
PNSCSTSGPNLYLIHGPNLYCYRHVDKLNAAKNLPQPQRVSRLLGCTH
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 chain1qhu Chain A Residue 500 [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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PDB1qhu Crystal structure of hemopexin reveals a novel high-affinity heme site formed between two beta-propeller domains.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W171 R174 Y176 R185 Y197 Y204 F205 H213 R214 H222 E225 H265 W267 P268
Binding residue
(residue number reindexed from 1)		W141 R144 Y146 R155 Y167 Y174 F175 H183 R184 H186 E189 H229 W231 P232
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:1qhu, PDBe:1qhu, PDBj:1qhu
PDBsum1qhu
PubMed10504726
UniProtP20058|HEMO_RABIT Hemopexin (Gene Name=HPX)

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