BioLiP

Receptor Information

>1naa Chain A (length=541) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TPYDYIIVGAGPGGIIAADRLSEAGKKVLLLERGGPSTKQTGGTYVAPWA
TSSGLTKFDIPGLFESLFTDSNPFWWCKDITVFAGCLVGGGTSVNGALYW
YPNDGDFSSSVGWPSSWTNHAPYTSKLSSRLPSTDHPSTDGQRYLEQSFN
VVSQLLKGQGYNQATINDNPNYKDHVFGYSAFDFLNGKRAGPVATYLQTA
LARPNFTFKTNVMVSNVVRNGSQILGVQTNDPTLGPNGFIPVTPKGRVIL
SAGAFGTSRILFQSGIGPTDMIQTVQSNPTAAAALPPQNQWINLPVGMNA
QDNPSINLVFTHPSIDAYENWADVWSNPRPADAAQYLANQSGVFAGASPK
LNFWRAYSGSDGFTRYAQGTVRPGAASVNSSLPYNASQIFTITVYLSTGI
QSRGRIGIDAALRGTVLTPPWLVNPVDKTVLLQALHDVVSNIGSIPGLTM
ITPDVTQTLEEYVDAYDPATMNSNHWVSSTTIGSSPQSAVVDSNVKVFGT
NNLFIVDAGIIPHLPTGNPQGTLMSAAEQAAAKILALAGGP

Ligand ID

6FA

InChI

InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t12-,13+,14+,19-,20+,21+,26+/m0/s1

InChIKey

BJSUUWFQAMLNKU-OKXKTURISA-N

SMILES

Software	SMILES
CACTVS 3.341	Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)C6=Nc2c(O)c1C
OpenEye OEToolkits 1.5.0	Cc1cc2c(c(c1C)O)N=C3C(=O)NC(=O)N=C3N2C[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
ACDLabs 10.04	O=C2C3=Nc1c(cc(c(c1O)C)C)N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O
OpenEye OEToolkits 1.5.0	Cc1cc2c(c(c1C)O)N=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341	Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)C6=Nc2c(O)c1C

Formula

C27 H33 N9 O16 P2

Name

6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE

PDB chain

1naa Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	1naa Mechanism of the reductive half-reaction in cellobiose dehydrogenase
Resolution	1.8 Å
Binding residue (original residue number in PDB)	V222 G223 G225 P226 E246 R247 F278 F282 G299 C300 G304 G305 N309 G310 A311 L312 M427 V428 A466 G467 N688 D721 A722 N732 P733 Q734 L737
Binding residue (residue number reindexed from 1)	V8 G9 G11 P12 E32 R33 F64 F68 G85 C86 G90 G91 N95 G96 A97 L98 M213 V214 A252 G253 N474 D507 A508 N518 P519 Q520 L523
Annotation score	1

Catalytic site (original residue number in PDB)	Y609 H689 N732
Catalytic site (residue number reindexed from 1)	Y395 H475 N518
Enzyme Commision number	1.1.99.18: cellobiose dehydrogenase (acceptor).

	Molecular Function
GO:0016614	oxidoreductase activity, acting on CH-OH group of donors
GO:0050660	flavin adenine dinucleotide binding

PDB	RCSB:1naa, PDBe:1naa, PDBj:1naa
PDBsum	1naa
PubMed	12493734
UniProt	Q01738\|CDH_PHACH Cellobiose dehydrogenase (Gene Name=CDH-1)

[Back to BioLiP]

Structure of PDB 1naa Chain A Binding Site BS01