Structure of PDB 1pl3 Chain A Binding Site BS01

Receptor Information
>1pl3 Chain A (length=186) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSASQFTDPTTGFQFTGITDPVHDVTYGFVFPPLATSGAQSTEFIGEVVA
PIASKWIGIALGGAHNNDLLLVAWANGNQIVSSTRWATGYVQPTAYTGTA
TLTTLPETTINSTHWKWVFRCQGCTEWNNGGGIDVTSQGVLAWAFSNVAV
DDPSDPQSTFSEHTDFGFFGIDYSTAHSANYQNYLN
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 chain1pl3 Chain A 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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PDB1pl3 Biophysical and Structural Analysis of a Novel Heme b Iron Ligation in the Flavocytochrome Cellobiose Dehydrogenase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W56 G58 A64 H65 L70 Y90 Q92 P93 F160 E162 H163 F166 F168
Binding residue
(residue number reindexed from 1)		W56 G58 A64 H65 L70 Y90 Q92 P93 F160 E162 H163 F166 F168
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.99.18: cellobiose dehydrogenase (acceptor).
External links
PDB RCSB:1pl3, PDBe:1pl3, PDBj:1pl3
PDBsum1pl3
PubMed12796496
UniProtQ01738|CDH_PHACH Cellobiose dehydrogenase (Gene Name=CDH-1)

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