Structure of PDB 7ems Chain A Binding Site BS01

Receptor Information
>7ems Chain A (length=182) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SISISYSTTYSGWTVADYLADWSAYFGDVNHRPGQVVDGSNTGGFNPGPF
DGSQYALKSTASDAAFIAGGDLHYTLFSNPSHTAWGKLDSIALGDTLTGG
ASSGGYALDSQEVSFSNLGLDSPIAQGRDGTVHKVVYGLMSGDSSALQGQ
IDALLKAVDPSLSINSTFDQLAAAGVAHATPA
Ligand information
Ligand IDMQP
InChIInChI=1S/C44H28N4.Fe/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-;
InChIKeyZWYCMWUUWAFXIA-DAJBKUBHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(cccc1)C3=C2N5C(C=C2)=C(C%11=N7C(=C(c9n6c(C(=C4N(=C3C=C4)[Fe]567)c8ccccc8)cc9)c%10ccccc%10)C=C%11)c%12ccccc%12
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1
CACTVS 3.385[Fe]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5
FormulaC44 H28 Fe N4
Name[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron;
Fe-5,10,15,20-Tetraphenylporphyrin
ChEMBL
DrugBank
ZINC
PDB chain7ems 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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PDB7ems Tetraphenylporphyrin Enters the Ring: First Example of a Complex between Highly Bulky Porphyrins and a Protein.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H32 P34 V37 T43 F51 Y56 Y75 H83 A85 R129 H134 V137 Y138 M141
Binding residue
(residue number reindexed from 1)		H31 P33 V36 T42 F50 Y55 Y74 H82 A84 R128 H133 V136 Y137 M140
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links