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Receptor Information

>4eh1 Chain A (length=237) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RDGRTFVVREKQVESAYVTSFVLVPADGGAVLDYQPGQYIGIEVTPEGSD
YREIRQYSLSHASNGREYRISVKREGVGSDNPGLVSHYLHNNVKVGDSVK
LYAPAGDFFYVERERPVVLISAGVGATPMQAILHTLAKQNKSGVTYLYAC
NSAKEHTFAQETAQLIAQQGWMQQVWYRDESADDVLQGEMQLAELILPIE
DGDFYLCGPIGFMQYVVKQLLALGVDKARIHYEVFGP

Ligand ID

FAD

InChI

InChI=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

InChIKey

VWWQXMAJTJZDQX-UYBVJOGSSA-N

SMILES

Software	SMILES
CACTVS 3.341	Cc1cc2N=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 1.5.0	Cc1cc2c(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 1.5.0	Cc1cc2c(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 3.341	Cc1cc2N=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 10.04	O=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

Formula

C27 H33 N9 O15 P2

Name

FLAVIN-ADENINE DINUCLEOTIDE

PDB chain

4eh1 Chain A Residue 301 [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	4eh1 Crystal Structure of the Flavohem-like-FAD/NAD Binding Domain of Nitric Oxide Dioxygenase from Vibrio cholerae O1 biovar El Tor
Resolution	2.2 Å
Binding residue (original residue number in PDB)	Y40 R56 Q57 Y58 S59 S72 V73 E76 N82 G84 L85 V86 S87 T128 E234 F236
Binding residue (residue number reindexed from 1)	Y39 R55 Q56 Y57 S58 S71 V72 E75 N81 G83 L84 V85 S86 T127 E233 F235
Annotation score	2

Enzyme Commision number

1.14.12.17: nitric oxide dioxygenase.

	Molecular Function
GO:0016491	oxidoreductase activity

PDB	RCSB:4eh1, PDBe:4eh1, PDBj:4eh1
PDBsum	4eh1
PubMed
UniProt	Q9KMY3\|HMP_VIBCH Flavohemoprotein (Gene Name=hmp)

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Structure of PDB 4eh1 Chain A Binding Site BS01