Structure of PDB 7emu Chain A Binding Site BS01

Receptor Information
>7emu Chain A (length=183) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSISISYSTTYSGWTVADYLADWSAYFGDVNHRPGQGVDGSNTGGFNPGP
FDGSQYALKSTASDAAFIAGGDLHYTLFSNPSHTLWGKLDSIALGDTLTG
GASSGGYALDSQEVSFSNLGLDSPIAQGRDGTVHKVVYGLMSGDSSALQG
QIDALLKAVDPSLSINSTFDQLAAAGVAHATPA
Ligand information
Ligand IDJ7X
InChIInChI=1S/C44H28N4.Mn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeySEVKCRJDNPAWQG-DAJBKUBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=C3C=CC4=[N]3[Mn]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1
CACTVS 3.385[Mn]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5
FormulaC44 H28 Mn N4
NameMn-5,10,15,20-Tetraphenylporphyrin
ChEMBL
DrugBank
ZINC
PDB chain7emu Chain A Residue 201 [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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PDB7emu Tetraphenylporphyrin Enters the Ring: First Example of a Complex between Highly Bulky Porphyrins and a Protein.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		Q36 G37 V38 F46 F51 Y56 Y75 F78 H83 L85 H134 V137 Y138 M141
Binding residue
(residue number reindexed from 1)		Q36 G37 V38 F46 F51 Y56 Y75 F78 H83 L85 H134 V137 Y138 M141
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links