Structure of PDB 1d7d Chain A Binding Site BS01

Receptor Information
>1d7d Chain A (length=186) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSASQFTDPTTGFQFTGITDPVHDVTYGFVFPPLATSGAQSTEFIGEVVA
PIASKWIGIALGGAMNNDLLLVAWANGNQIVSSTRWATGYVQPTAYTGTA
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 chain1d7d 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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PDB1d7d A new scaffold for binding haem in the cytochrome domain of the extracellular flavocytochrome cellobiose dehydrogenase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W56 G58 A64 M65 V72 Y90 Q92 P93 F160 E162 H163 F166 F168
Binding residue
(residue number reindexed from 1)		W56 G58 A64 M65 V72 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:1d7d, PDBe:1d7d, PDBj:1d7d
PDBsum1d7d
PubMed10673428
UniProtQ01738|CDH_PHACH Cellobiose dehydrogenase (Gene Name=CDH-1)

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