Structure of PDB 4qi7 Chain B Binding Site BS02

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 IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain4qi7 Chain B Residue 902 [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)		G236 G238 A239 E259 K260 W295 G316 G317 N321 A439 V440 A480 G481 N699 A737 N747 T749 I752
Binding residue
(residue number reindexed from 1)		G222 G224 A225 E245 K246 W281 G302 G303 N307 A425 V426 A466 G467 N685 A723 N733 T735 I738
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

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

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