Structure of PDB 4qi6 Chain A Binding Site BS02

Receptor Information
>4qi6 Chain A (length=800) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNNVPNTFTDPDSGITFNTWGLDEDSPQTQGGFTFGVALPSDALTTDASE
FIGYLKCARNDESGWCGISLGGPMTNSLLITAWPHEDTVYTSLRFATGYA
MPDVYEGDAEITQVSSSVNSTHFSLIFRCKNCLQWSHGGSSGGASTSGGV
LVLGWVQAFDDPGNPTCPEQITLQQHDNGMGIWGAQLNTDAASPSYTDWA
AQATKTVTGDSVVGVPVPTGVSFDYIVVGGGAGGIPAADKLSEAGKSVLL
IEKGFASTANTGGTLGPEWLEGHDLTRFDVPGLCNQIWVDSKGIACEDTD
QMAGCVLGGGTAVNAGLWFKPYSLDWDYLFPDGWKYNDVQPAINRALSRI
PGTDAPSTDGKRYYQEGFEVLSKGLAAGGWTSVTANNAPDKKNRTFAHAP
FMFAGGERNGPLGTYFQTAKKRNNFDVWLNTSVKRVIREGGHITGVEVEP
FRDGGYEGIVPVTKVTGRVILSAGTFGSAKILLRSGIGPEDQLEVVAASE
KDGPTMIGNSSWINLPVGYNLDDHLNTDTVISHPDVVFYDFYEAWDDPIE
SDKNSYLESRTGILAQAAPNIGPMFWEEIVGADGIVRQLQWTARVEGSLG
APNGHTMTMSQYLGRGATSRGRMTITPSLTTIVSDVPYLKDPNDKEAVIQ
GIINLQNALQNVANLTWLFPNSTITPREYVESMVVSPSNRRSNHWMGTNK
LGTDDGRKGGSAVVDLDTRVYGTDNLFVIDASIFPGVPTTNPTSYIVVAA
EHASSRILALPDLEPVPKYGQCGGREWTGSFVCADGSTCEYQNEWYSQCL
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 chain4qi6 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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PDB4qi6 Structural basis for cellobiose dehydrogenase action during oxidative cellulose degradation.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		G236 G238 A239 E259 K260 C312 G316 G317 N321 A322 L324 A480 G481 H701 A738 N748 P749 T750 I753
Binding residue
(residue number reindexed from 1)		G229 G231 A232 E252 K253 C305 G309 G310 N314 A315 L317 A473 G474 H694 A731 N741 P742 T743 I746
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) S551 S610 Y612 S692 H694 T740 N741
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
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:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0000272 polysaccharide catabolic 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:4qi6, PDBe:4qi6, PDBj:4qi6
PDBsum4qi6
PubMed26151670
UniProtA9XK88

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