Structure of PDB 4qi3 Chain B Binding Site BS02

Receptor Information
>4qi3 Chain B (length=208) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNNVPNTFTDPDSGITFNTWGLDEDSPQTQGGFTFGVALPSDALTTDASE
FIGYLKCARNDESGWCGISLGGPMTNSLLITAWPHEDTVYTSLRFATGYA
MPDVYEGDAEITQVSSSVNSTHFSLIFRCKNCLQWSHGGSSGGASTSGGV
LVLGWVQAFDDPGNPTCPEQITLQQHDNGMGIWGAQLNTDAASPSYTDWA
AQATKTVT
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 chain4qi3 Chain B Residue 602 [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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PDB4qi3 Structural basis for cellobiose dehydrogenase action during oxidative cellulose degradation.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		W65 P73 M74 L79 Y99 M101 V156 L173 Q174 Q175 H176 I182
Binding residue
(residue number reindexed from 1)		W65 P73 M74 L79 Y99 M101 V156 L173 Q174 Q175 H176 I182
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links