Structure of PDB 8wwu Chain E Binding Site BS01

Receptor Information
>8wwu Chain E (length=488) Species: 1615674 (Pseudomonas lactis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFITKNNLWTNEQRDAADKVLAEIDSLGLEMIRLSWADQYGLLRGKSLTV
ASLKSAFKEGSEVAIGPFFFDLVSSMVFNLFTTAFEDELSGNPTVVMVPD
PTTFKVLPWADKTGWMLADLHWKSGEPFPLCPRGIMKKAVKSLSDEGYLF
KCGIELEWYLTKIVDRSLSPESLGAPGVQPDAIQVQPVAQGYSVLLEHHL
DQVDDIMSKVRKGLLELNLPLRSIEDEWAPSQMETTFDVMEGLEAADAAL
LIKSAIKQICSRHGYHATFMCKPAINGFFASGWHMHQSLVDKDTRKNLFI
PSEGEVLSPLGRAYAGGLLANGSAASSFTTPTVNGYRRRQPYSLAPDRRA
WAKDNKAAMVRVVSATGDPASRIENRIGEPGANPYLYMASQIVSGLDGIK
NKKDPGELQESPYDAQVPMLPTTLAEALDALEHDSELFRSCFGDTFIKYW
LQLRRSEWARFLDAEGAEAAEPTGAVTQWEQKEYFNLL
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 chain8wwu Chain E Residue 501 [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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PDB8wwu Discovery of the 1-naphthylamine biodegradation pathway reveals a glutamine synthetase-like protein that catalyzes 1-naphthylamine glutamylation
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G160 E162 R229 F244 V246 H293 S295 R368 R379
Binding residue
(residue number reindexed from 1)		G153 E155 R222 F237 V239 H286 S288 R361 R372
Annotation score3
Enzymatic activity
Enzyme Commision number 6.3.1.2: glutamine synthetase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004356 glutamine synthetase activity
GO:0016879 ligase activity, forming carbon-nitrogen bonds
GO:0046872 metal ion binding
Biological Process
GO:0006542 glutamine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8wwu, PDBe:8wwu, PDBj:8wwu
PDBsum8wwu
PubMed
UniProtA0A7Y1Q2L1

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