Structure of PDB 7cgq Chain D Binding Site BS01

Receptor Information
>7cgq Chain D (length=305) Species: 192 (Azospirillum brasilense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRA
LLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVL
EALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKADVRRWH
PGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPI
AAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSI
AGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQ
TDAFG
Ligand information
Ligand IDNAP
InChIInChI=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
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(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 3.341NC(=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 3.341NC(=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 1.5.0c1cc(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
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain7cgq Chain D Residue 401 [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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PDB7cgq Crystal structure of bacterial L-arabinose 1-dehydrogenase in complex with L-arabinose and NADP+
Resolution2.208 Å
Binding residue
(original residue number in PDB)		I15 S37 R38 H39 C67 A68 P69 E90 K91 H119 H153 Q156 W158 Y266
Binding residue
(residue number reindexed from 1)		I12 S34 R35 H36 C64 A65 P66 E87 K88 H116 H150 Q153 W155 Y263
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.120: galactose 1-dehydrogenase (NADP(+)).
1.1.1.376: L-arabinose 1-dehydrogenase [NAD(P)(+)].
1.1.1.48: D-galactose 1-dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0019151 galactose 1-dehydrogenase activity
GO:0044103 L-arabinose 1-dehydrogenase (NADP+) activity
GO:0047910 galactose 1-dehydrogenase (NADP+) activity
GO:0050022 L-arabinose 1-dehydrogenase (NAD+) activity
GO:0070401 NADP+ binding
GO:0070403 NAD+ binding
Biological Process
GO:0019568 arabinose catabolic process
GO:0019570 L-arabinose catabolic process to 2-oxoglutarate
GO:0019572 L-arabinose catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7cgq, PDBe:7cgq, PDBj:7cgq
PDBsum7cgq
PubMed
UniProtQ53TZ2|ARAA_AZOBR L-arabinose 1-dehydrogenase (NAD(P)(+)) (Gene Name=araA)

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