Structure of PDB 2z95 Chain A Binding Site BS01

Receptor Information
>2z95 Chain A (length=333) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKRALITGIRGQDGAYLAKLLLEKGYEVYGADRASWRLKELGIENDVKII
HMDLLEFSNIIRTIEKVQPDEVYNLAAQSFVGVSFEQPILTAEVDAIGVL
RILEALRTVKPDTKFYQASTSEMFGKVQEIPQTEKTPFYPRSPYAVAKLF
GHWITVNYREAYNMFACSGILFNHESPLRGIEFVTRKITYSLARIKYGLQ
DKLVLGNLNAKRDWGYAPEYVEAMWLMMQQPEPDDYVIATGETHTVREFV
EKAAKIAGFDIEWVGEGINEKGIDRNTGKVIVEVSEEFFRPAEVDILVGN
PEKAMKKLGWKPRTTFDELVEIMMEADLKRVRD
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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 3.341NC(=O)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain2z95 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2z95 Crystal Structure of GDP-D-Mannose Dehydratase from Aquifex aeolicus VF5
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G10 G13 D15 R35 D60 L61 L82 A83 A84 S86 A125 S126 T127 K155 L178 H181 R186
Binding residue
(residue number reindexed from 1)		G8 G11 D13 R33 D53 L54 L75 A76 A77 S79 A118 S119 T120 K148 L171 H174 R179
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T127 S128 E129 Y151 K155
Catalytic site (residue number reindexed from 1) T120 S121 E122 Y144 K148
Enzyme Commision number 4.2.1.47: GDP-mannose 4,6-dehydratase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008446 GDP-mannose 4,6-dehydratase activity
GO:0016829 lyase activity
GO:0070401 NADP+ binding
Biological Process
GO:0019673 GDP-mannose metabolic process
GO:0042351 'de novo' GDP-L-fucose biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2z95, PDBe:2z95, PDBj:2z95
PDBsum2z95
PubMed
UniProtO67175

[Back to BioLiP]