Structure of PDB 8u97 Chain A Binding Site BS01

Receptor Information
>8u97 Chain A (length=201) Species: 1028307 (Klebsiella aerogenes KCTC 2190) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYTVALTGGIGSGKSTVADEFAHLGVTVIDADIIARQVVEPGTPALLAIA
ERFGPQMINDDGSLNRRRLRERIFAHSEDKAWLNALLHPLIQQETRRQMQ
ASTSPYLLWVVPLLVENRLTDKADRILVVDVPKETQIERTIRRDGVSREH
AEHILAAQATREQRLAAADDVIENMGSADAVASHVARLHDKYLMLASQAA
S
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 chain8u97 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8u97 Crystal Structure of Dephospho-CoA kinase from Klebsiella aerogenes (AMP-PNP bound)
Resolution1.5 Å
Binding residue
(original residue number in PDB)		I11 G14 K15 S16 T17 R140 R144 N175
Binding residue
(residue number reindexed from 1)		I10 G13 K14 S15 T16 R139 R143 N174
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.24: dephospho-CoA kinase.
Gene Ontology
Molecular Function
GO:0004140 dephospho-CoA kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8u97, PDBe:8u97, PDBj:8u97
PDBsum8u97
PubMed
UniProtA0A0H3FR62

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