Structure of PDB 4qi5 Chain A Binding Site BS01

Receptor Information
>4qi5 Chain A (length=585) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVPTGVSFDYIVVGGGAGGIPAADKLSEAGKSVLLIEKGFASTANTGGTL
GPEWLEGHDLTRFDVPGLCNQIWVDSKGIACEDTDQMAGCVLGGGTAVNA
GLWFKPYSLDWDYLFPDGWKYNDVQPAINRALSRIPGTDAPSTDGKRYYQ
EGFEVLSKGLAAGGWTSVTANNAPDKKNRTFAHAPFMFAGGERNGPLGTY
FQTAKKRNNFDVWLNTSVKRVIREGGHITGVEVEPFRDGGYEGIVPVTKV
TGRVILSAGTFGSAKILLRSGIGPEDQLEVVAASEKDGPTMIGNSSWINL
PVGYNLDDHLNTDTVISHPDVVFYDFYEAWDDPIESDKNSYLESRTGILA
QAAPNIGPMFWEEIVGADGIVRQLQWTARVEGSLGAPNGHTMTMSQYLGR
GATSRGRMTITPSLTTIVSDVPYLKDPNDKEAVIQGIINLQNALQNVANL
TWLFPNSTITPREYVESMVVSPSNRRSNHWMGTNKLGTDDGRKGGSAVVD
LDTRVYGTDNLFVIDASIFPGVPTTNPTSYIVVAAEHASSRILALPDLEP
VPKYGQCGGREWTGSFVCADGSTCEYQNEWYSQCL
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 chain4qi5 Chain A 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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PDB4qi5 Structural basis for cellobiose dehydrogenase action during oxidative cellulose degradation.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G238 A239 G240 E259 K260 G311 C312 G316 G317 N321 A322 L324 S439 V440 A480 G481 D737 A738 N748 P749 T750 I753
Binding residue
(residue number reindexed from 1)		G16 A17 G18 E37 K38 G89 C90 G94 G95 N99 A100 L102 S217 V218 A258 G259 D515 A516 N526 P527 T528 I531
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S558 S617 Y619 S699 H701 T747 N748
Catalytic site (residue number reindexed from 1) S336 S395 Y397 S477 H479 T525 N526
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0030248 cellulose binding
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:4qi5, PDBe:4qi5, PDBj:4qi5
PDBsum4qi5
PubMed26151670
UniProtA9XK88

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