Structure of PDB 2gqf Chain A Binding Site BS01

Receptor Information
>2gqf Chain A (length=401) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSQYSENIIIGAGAAGLFCAAQLAKLGKSVTVFDNGKKIGRKILMSGGGF
CNFTNLEVTPAHYLSQNPHFVKSALARYTNWDFISLVAEQGITYHEKELG
QLFCDEGAEQIVEMLKSECDKYGAKILLRSEVSQVERIQNDEKVRFVLQV
NSTQWQCKNLIVATGGLSMPGLGATPFGYQIAEQFGIPVIPPRASLVPFT
YRETDKFLTALSGISLPVTITALCGKSFYNQLLFTHRGISGPAVLQISNY
WQPTESVEIDLLPNHNVEEEINQAKQSSPKQMLKTILVRLLPKKLVELWI
EQGIVQDEVIANISKVRVKNLVDFIHHWEFTPNGTEGYRTAEVTMGGVDT
KVISSKTMESNQVSGLYFIGEVLDVTGWLGGYNFQWAWSSAYACALSISR
Q
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 chain2gqf Chain A Residue 403 [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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PDB2gqf Crystal structure of hypothetical flavoprotein HI0933 from Haemophilus influenzae Rd.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I10 G11 G13 A14 A15 D34 N35 R41 K42 M45 S46 G47 N52 T164 G165 T175 F177 E342 G370 E371 G381 N383 F384
Binding residue
(residue number reindexed from 1)		I10 G11 G13 A14 A15 D34 N35 R41 K42 M45 S46 G47 N52 T164 G165 T175 F177 E342 G370 E371 G381 N383 F384
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2gqf, PDBe:2gqf, PDBj:2gqf
PDBsum2gqf
PubMed
UniProtP44941|Y933_HAEIN Uncharacterized protein HI_0933 (Gene Name=HI_0933)

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