Structure of PDB 6bmt Chain A Binding Site BS02

Receptor Information
>6bmt Chain A (length=573) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTP
GVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDF
TPEPAAGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPG
SNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQD
NGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLR
EHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTA
MRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEP
NPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRER
LFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVL
RNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRK
LRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSN
SYPRDFVNCSTLPALNLASWREA
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 chain6bmt Chain A Residue 802 [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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PDB6bmt Identification and structural characterization of a novel myeloperoxidase inhibitor from Staphylococcus delphini.
Resolution2.403 Å
Binding residue
(original residue number in PDB)		M253 G256 Q257 D260 D264 F265 T266 E408 M409 T495 F498 R499 H502 F573 R590
Binding residue
(residue number reindexed from 1)		M88 G91 Q92 D95 D99 F100 T101 E237 M238 T324 F327 R328 H331 F402 R419
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.2.2: myeloperoxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
Biological Process
GO:0006979 response to oxidative stress

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6bmt, PDBe:6bmt, PDBj:6bmt
PDBsum6bmt
PubMed29524428
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

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