Structure of PDB 8ki1 Chain B Binding Site BS01

Receptor Information
>8ki1 Chain B (length=181) 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
IDALLKAIDPSLSVNSTFDDLAAAGVAHVNP
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 chain8ki1 Chain B 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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PDB8ki1 Heme-substituted protein assembly bridged by synthetic porphyrin: achieving controlled configuration while maintaining rotational freedom
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H32 P34 V37 T43 F46 Y56 Y75 H83 L85 R128 H133 V136 Y137 M140
Binding residue
(residue number reindexed from 1)		H32 P34 V37 T43 F46 Y56 Y75 H83 L85 R128 H133 V136 Y137 M140
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links