Structure of PDB 5a06 Chain A Binding Site BS01

Receptor Information
>5a06 Chain A (length=336) Species: 190650 (Caulobacter vibrioides CB15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRKLGYAILGLGYYATRIIMPRFAECEHSRLAALVSGTPEKLKTYGEQYG
IPETHRYSYETFDRIIDNPDVDIVYVITPNSLHRPFTERAARAGKHVMCE
KPMANTVADCEAMIAACKKAGRKLMIGYRSRFQAHNIEAIKLVRDGALGP
VRTVVTDHGFTIGDPKQWRLNRALAGGGSLMDIGIYSLNAARYLTGEEPV
AVNAVESTDRSDPRFGEVEDIINFQLLFPSGATANCVSAYSVNCNRYRVS
GPKGWVEIDPATSYQGQAMRAQLGGPPAPREPAPQPKNQFSAQLDHLSEC
ILTGREPIVGGDDGLKDLRVIEAIYRAAREGRTVKL
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 chain5a06 Chain A Residue 1340 [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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PDB5a06 Structure and Function of Caulobacter Crescentus Aldose-Aldose Oxidoreductase.
Resolution1.841 Å
Binding residue
(original residue number in PDB)		L14 G15 Y16 Y17 S39 G40 T41 K44 Y62 I80 T81 P82 N83 L85 H86 E103 K104 R132 W171 R172 Y189 Y267
Binding residue
(residue number reindexed from 1)		L11 G12 Y13 Y14 S36 G37 T38 K41 Y59 I77 T78 P79 N80 L82 H83 E100 K101 R129 W168 R169 Y186 Y264
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K104 Y189
Catalytic site (residue number reindexed from 1) K101 Y186
Enzyme Commision number 1.1.99.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:5a06, PDBe:5a06, PDBj:5a06
PDBsum5a06
PubMed26438878
UniProtQ9A8X3

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