Structure of PDB 4qi7 Chain B Binding Site BS01

Receptor Information
>4qi7 Chain B (length=792) Species: 367110 (Neurospora crassa OR74A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAPKTFTHPDTGIVFNTWSASDSQTKGGFTVGMALPSNALTTDATEFIGY
LECSSAKNGANSGWCGVSLRGAMTNNLLITAWPSDGEVYTNLMFATGYAM
PKNYAGDAKITQIASSVNATHFTLVFRCQNCLSWDQDGVTGGISTSNKGA
QLGWVQAFPSPGNPTCPTQITLSQHDNGMGQWGAAFDSNIANPSYTAWAA
KATKIAATPVPTGVSFDYIVVGGGAGGIPVADKLSESGKSVLLIEKGFAS
TGEHGGTLKPEWLNNTSLTRFDVPGLCNQIWKDSDGIACSDTDQMAGCVL
GGGTAINAGLWYKPYTKDWDYLFPSGWKGSDIAGATSRALSRIPGTTTPS
QDGKRYLQQGFEVLANGLKASGWKEVDSLKDSEQKNRTFSHTSYMYINGE
RGGPLATYLVSAKKRSNFKLWLNTAVKRVIREGGHITGVEVEAFRNGGYS
GIIPVTNTTGRVVLSAGTFGSAKILLRSGIGPKDQLEVVKASADGPTMVS
NSSWIDLPVGHNLVDHTNTDTVIQHNNVTFYDFYKAWDNPNTTDMNLYLN
GRSGIFAQAAPNIGPLFWEEITGADGIVRQLHWTARVEGSFETPDGYAMT
MSQYLGRGATSRGRMTLSPTLNTVVSDLPYLKDPNDKAAVVQGIVNLQKA
LANVKGLTWAYPSANQTAADFVDKQPVTYQSRRSNHWMGTNKMGTDDGRS
GGTAVVDTNTRVYGTDNLYVVDASIFPGVPTTNPTAYIVVAAEHAAAKIL
AQPANEAVPKWGWCGGPTYTGSQTCQAPYKCEKQNDWYWQCV
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 chain4qi7 Chain B Residue 901 [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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PDB4qi7 Structural basis for cellobiose dehydrogenase action during oxidative cellulose degradation.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		W65 G67 M74 L79 T81 Y99 M101 W155 V156 S174 Q175 H176 M180
Binding residue
(residue number reindexed from 1)		W64 G66 M73 L78 T80 Y98 M100 W154 V155 S173 Q174 H175 M179
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T557 S616 Y618 S698 H700 T746 N747
Catalytic site (residue number reindexed from 1) T543 S602 Y604 S684 H686 T732 N733
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0016787 hydrolase activity
GO:0030248 cellulose binding
GO:0046872 metal ion binding
GO:0047735 cellobiose dehydrogenase (acceptor) activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4qi7, PDBe:4qi7, PDBj:4qi7
PDBsum4qi7
PubMed26151670
UniProtQ7RXM0

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