BioLiP

Receptor Information

>1kdg 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

1kdg Chain A Residue 6801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1kdg Crystal Structure of the Flavoprotein Domain of the Extracellular Flavocytochrome Cellobiose Dehydrogenase
Resolution	1.5 Å
Binding residue (original residue number in PDB)	V222 G223 P226 E246 R247 C300 G304 G305 N309 G310 L312 M427 V428 A466 G467 N688 H689 D721 A722 N732 P733 Q734 L737
Binding residue (residue number reindexed from 1)	V8 G9 P12 E32 R33 C86 G90 G91 N95 G96 L98 M213 V214 A252 G253 N474 H475 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:1kdg, PDBe:1kdg, PDBj:1kdg
PDBsum	1kdg
PubMed	11786022
UniProt	Q01738\|CDH_PHACH Cellobiose dehydrogenase (Gene Name=CDH-1)

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Structure of PDB 1kdg Chain A Binding Site BS02