Structure of PDB 5zqt Chain B Binding Site BS01

Receptor Information
>5zqt Chain B (length=456) Species: 39947 (Oryza sativa Japonica Group) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPMAAAVIEEVEQRFSTPTALLRGIADAMVEEMERGLRADPHAPLKMLIS
YVDNLPTGDEHGLFYALDLGGTNFRVIRVQLGGREKRVVSQQYEEVAIPP
HLMVGTSMELFDFIAAELESFVKTEGEDFHLPEGRQRELGFTFSFPVHQT
SISSGTLIKWTKGFSINGTVGEDVVAELSRAMERQGLDMKVTALVNDTVG
TLAGGRYVDNDVAAAVILGTGTNAAYVEHANAIPKWTGLLPRSGNMVINM
EWGNFKSERLPRSDYDNALDFESLNPGEQIYEKMISGMYLGEIVRRILLK
LAHDASLFGDVVPTKLEQRFILRTPDMSAMHHDTSHDLKHLGAKLKDILG
VADTSLEARYITLHVCDLVAERGARLAAAGIYGILKKLGRDRVPQRTVIA
LDGGLYEHYKKFRTCLEATLADLLGEEAASSVVVKLANDGSGIGAALLAA
SHSQYA
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain5zqt Chain B Residue 601 [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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PDB5zqt Crystal structure of Oryza sativa hexokinase 6
Resolution2.84 Å
Binding residue
(original residue number in PDB)		G111 G112 K203 T261 G328 T365 P366 G451 H455
Binding residue
(residue number reindexed from 1)		G70 G71 K162 T220 G287 T324 P325 G404 H408
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.1: hexokinase.
Gene Ontology
Molecular Function
GO:0004340 glucokinase activity
GO:0004396 hexokinase activity
GO:0005524 ATP binding
GO:0005536 D-glucose binding
GO:0008865 fructokinase activity
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
Biological Process
GO:0001678 intracellular glucose homeostasis
GO:0005975 carbohydrate metabolic process
GO:0006006 glucose metabolic process
GO:0006096 glycolytic process
GO:0009749 response to glucose
GO:0016310 phosphorylation
GO:0019318 hexose metabolic process
GO:0046835 carbohydrate phosphorylation
GO:0051156 glucose 6-phosphate metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0009507 chloroplast
GO:0009527 plastid outer membrane
GO:0009707 chloroplast outer membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5zqt, PDBe:5zqt, PDBj:5zqt
PDBsum5zqt
PubMed
UniProtQ8LQ68|HXK6_ORYSJ Hexokinase-6 (Gene Name=HXK6)

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