Structure of PDB 8ki0 Chain A Binding Site BS01

Receptor Information
>8ki0 Chain A (length=180) Species: 220664 (Pseudomonas protegens Pf-5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSISISYSATYGGNTVAQYLTDWSAYFGDVNHRPGEVVDGTNTGGFNPGP
FDGTQYAIKSTASDAAFVADGNLHYTLFSNPSHTLWGSVDTISLGDTLAG
GSGSNYNLVSQEVSFTNLGLNSLKEEGRAGEVHKVVYGLMSGDSSALAGE
IDALLKAIDPSLSVNSTFDDLAAAGVAHVN
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 chain8ki0 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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PDB8ki0 Heme-substituted protein assembly bridged by synthetic porphyrin: achieving controlled configuration while maintaining rotational freedom
Resolution1.45 Å
Binding residue
(original residue number in PDB)		H32 P34 V37 T43 P50 F51 Y75 H83 L85 R128 H133 V136 Y137 M140
Binding residue
(residue number reindexed from 1)		H32 P34 V37 T43 P50 F51 Y75 H83 L85 R128 H133 V136 Y137 M140
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links