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Receptor Information

>2gna Chain A (length=329) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QNMLDNQTILITGGTGSFGKCFVRKVLDTTNAKKIIVYSRDELKQSEMAM
EFNDPRMRFFIGDVRDLERLNYALEGVDICIHAAALKHVPIAEYNPLECI
KTNIMGASNVINACLKNAISQVIALSTDKAANPINLYGATKLCSDKLFVS
ANNFKGSSQTQFSVVRYGNVVGSRGSVVPFFKKLVQNKASEIPITDIRMT
RFWITLDEGVSFVLKSLKRMHGGEIFVPKIPSMKMTDLAKALAPNTPTKI
IGIRPGEKLHEVMIPKDESHLALEFEDFFIIQPTISFQTPKDYTLTKLHE
KGQKVAPDFEYSSHNNNQWLEPDDLLKLL

Ligand ID

NAP

InChI

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

2gna Chain A Residue 334 [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	2gna Structural Studies of FlaA1 from Helicobacter pylori Reveal the Mechanism for Inverting 4,6-Dehydratase Activity.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	G17 T19 G20 S21 F22 S43 R44 D45 K48 D67 V68 A87 A88 A89 K91 L129 S130 Y141 K145 Y171 G172 V174
Binding residue (residue number reindexed from 1)	G13 T15 G16 S17 F18 S39 R40 D41 K44 D63 V64 A83 A84 A85 K87 L125 S126 Y137 K141 Y167 G168 V170
Annotation score	1

Enzyme Commision number

4.2.1.115: UDP-N-acetylglucosamine 4,6-dehydratase (inverting).

	Molecular Function
GO:0000166	nucleotide binding
GO:0016829	lyase activity

PDB	RCSB:2gna, PDBe:2gna, PDBj:2gna
PDBsum	2gna
PubMed	16651261
UniProt	O25511\|PSEB_HELPY UDP-N-acetylglucosamine 4,6-dehydratase (inverting) (Gene Name=pseB)

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Structure of PDB 2gna Chain A Binding Site BS02