Structure of PDB 6p63 Chain C Binding Site BS01

Receptor Information
>6p63 Chain C (length=595) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLADAVAHLTPERWEEANRLLVRKALAEFTHERLLTPEREPDDGGGQTY
VVRSDDGQTAYRFTATVRALDHWQVDAASVTRHRDGAELPLAALDFFIEL
KQTLGLSDEILPVYLEEISSTLSGTCYKLTKPQLSSAELARSGDFQAVET
GMTEGHPCFVANNGRLGFGIHEYLSYAPETASPVRLVWLAAHRSRAAFTA
GVGIEYESFVRDELGAATVDRFHGVLRGRGLDPADYLLIPVHPWQWWNKL
TVTFAAEVARGHLVCLGEGDDEYLAQQSIRTFFNASHPGKHYVKTALSVL
NMGFMRGLSAAYMEATPAINDWLARLIEGDPVLKETGLSIIRERAAVGYR
HLEYEQATDRYSPYRKMLAALWRESPVPSIREGETLATMASLVHQDHEGA
SFAGALIERSGLTPTEWLRHYLRAYYVPLLHSFYAYDLVYMPHGENVILV
LADGVVRRAVYKDIAEEIAVMDPDAVLPPEVSRIAVDVPDDKKLLSIFTD
VFDCFFRFLAANLAEEGIVTEDAFWRTVAEVTREYQESVPELADKFERYD
MFAPEFALSCLNRLQLRDNRQMVDLADPSGALQLVGTLKNPLAGR
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain6p63 Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p63 Cofactor Complexes of DesD, a Model Enzyme in the Virulence-related NIS Synthetase Family.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G155 H156 Q277 N301 M302 R306 H443 E445 N446 D463 E467
Binding residue
(residue number reindexed from 1)		G155 H156 Q277 N301 M302 R306 H443 E445 N446 D463 E467
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016881 acid-amino acid ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0019290 siderophore biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6p63, PDBe:6p63, PDBj:6p63
PDBsum6p63
PubMed32885650
UniProtQ9L069

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