Structure of PDB 6tv9 Chain C Binding Site BS01

Receptor Information
>6tv9 Chain C (length=372) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPLRGSGDLGVLIERADGSVQILDGTAKTSLARVEGLGDLSHASLVFSRD
QRYAYVFGRDGGLTKLDLLAQRIDKRLIQGGNSIGGAISQDGRLVAVSNY
EPGGVKVFDSRTLELVAEIPATRLPGQDRNSRVVGLVDAPGQRFVFSLFD
SGEIWIADFSQGDTPHLTRFRDIGKQPYDALISPDGRYYMAGLFGEDGMA
QLDLWHPERGVRRVLGDYGRGQRKLPVYKMPHLEGWTIASDQAFVPAVGH
HQVLVLDARDWKQTDAIDVAGQPVFVMTRPDDRQIWVNFAYPDNDKVQVI
DSETHEVIETLRPGPGVLHMEFSGRGDQVWISVRDADQLQVWDPYRLKRI
GSLPARSPSGIFFSHRAQHIGL
Ligand information
Ligand IDDHE
InChIInChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12H,5-8,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/t33-,34-;/m1./s1
InChIKeyXLQCGNUTSJTZNF-YDXXJHAFSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7C(C6=O)(C)CC(=O)O)C(=O)C(C8=C2)(C)CC(=O)O)C)CCC(=O)O
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7[C@@](C6=O)(C)CC(=O)O)C(=O)[C@](C8=C2)(C)CC(=O)O)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]2C1=CC5=NC(=CC6=NC(=Cc4c(C)c3CCC(O)=O)[C@@](C)(CC(O)=O)C6=O)[C@@](C)(CC(O)=O)C5=O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]2C1=CC5=NC(=CC6=NC(=Cc4c(C)c3CCC(O)=O)[C](C)(CC(O)=O)C6=O)[C](C)(CC(O)=O)C5=O
FormulaC34 H32 Fe N4 O10
NameHEME D
ChEMBL
DrugBank
ZINC
PDB chain6tv9 Chain C Residue 401 [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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PDB6tv9 Crystal structure of NirF: insights into its role in heme d 1 biosynthesis.
Resolution1.893 Å
Binding residue
(original residue number in PDB)		R21 H48 S50 I90 Y234 H238 E240 F281 L324 H325 F368
Binding residue
(residue number reindexed from 1)		R15 H42 S44 I84 Y228 H232 E234 F275 L318 H319 F362
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:6tv9, PDBe:6tv9, PDBj:6tv9
PDBsum6tv9
PubMed32255259
UniProtQ51480|NIRF_PSEAE Protein NirF (Gene Name=nirF)

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