Structure of PDB 4qi7 Chain A Binding Site BS02

Receptor Information
>4qi7 Chain A (length=805) 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
KATKTVTGTCSGPVTTSIAATPVPTGVSFDYIVVGGGAGGIPVADKLSES
GKSVLLIEKGFASTGEHGGTLKPEWLNNTSLTRFDVPGLCNQIWKDSDGI
ACSDTDQMAGCVLGGGTAINAGLWYKPYTKDWDYLFPSGWKGSDIAGATS
RALSRIPGTTTPSQDGKRYLQQGFEVLANGLKASGWKEVDSLKDSEQKNR
TFSHTSYMYINGERGGPLATYLVSAKKRSNFKLWLNTAVKRVIREGGHIT
GVEVEAFRNGGYSGIIPVTNTTGRVVLSAGTFGSAKILLRSGIGPKDQLE
VVKASADGPTMVSNSSWIDLPVGHNLVDHTNTDTVIQHNNVTFYDFYKAW
DNPNTTDMNLYLNGRSGIFAQAAPNIGPLFWEEITGADGIVRQLHWTARV
EGSFETPDGYAMTMSQYLGRGATSRGRMTLSPTLNTVVSDLPYLKDPNDK
AAVVQGIVNLQKALANVKGLTWAYPSANQTAADFVDKQPVTYQSRRSNHW
MGTNKMGTDDGRSGGTAVVDTNTRVYGTDNLYVVDASIFPGVPTTNPTAY
IVVAAEHAAAKILAQPANEAVPKWGWCGGPTYTGSQTCQAPYKCEKQNDW
YWQCV
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 A 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 G237 A239 E259 K260 W295 M309 C312 G317 N321 A439 V440 A480 N699 A737 N747 T749 I752
Binding residue
(residue number reindexed from 1)		G235 G236 A238 E258 K259 W294 M308 C311 G316 N320 A438 V439 A479 N698 A736 N746 T748 I751
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) T556 S615 Y617 S697 H699 T745 N746
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
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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