Structure of PDB 4zxi Chain A Binding Site BS03

Receptor Information
>4zxi Chain A (length=1314) Species: 557600 (Acinetobacter baumannii AB307-0294) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMNNLARLEPEVLSRHAISSEQLGIWYIQRLEPTCSAYNMVVAFDVKVN
QSLGNKPIEILEAVMHDYPLLRVSMPANDQGIEQLIWDRVYPNIIFSDAR
HIEASDLTQLVEQDTKQPFDLTQPPLWRIHCYECGQNHYVIAFVIHHALM
DFWSIGLLLRDVSKRFGLVAESDAVNGIEFVQYADKQQSSVIDDTDESLI
FWKNALKHAPHVHSIPLDYPRPAVQQHKGSSLVFRVSESVSSGLVNLAKD
YEITLFGLVLSGFYVLLHKLSNENNLVIATPVAGRLERSLRNALGQFVNT
IAIHMDIDADQTLRQFTQQVQEQLRQSLKHQKIAFSRVVEAVSPKRDGSI
NPLAQIGMFWERLGGMDEFKELLLPIQTPATLVGQDLTLGSFPVRQQEGQ
LDITLEMGGEYQGELVGVLKYNTDLFSAQSAENMVQLLQAVLSEMVAHPE
RKIVELDIAPDYKDGIQFEALRGKATDYAQHDLFAMILKQIDERGDNHAL
TSHTVSYRELGQHIAGIAEYLRAHGITQGDRVGLMLDRTALLPAAILGIW
AAGAAYVPLDPNFPTERLQNIIEDAEPKVILTQTELMDGLNVSVPRLDIN
QAGVVALEQVRETLAFGDIAYVMYTSKPKGVRIGHPSIINFLLSMNDRLQ
VTTETQLLAITTYAFDISILELLIPLMYGGVVHVCPREVSQDGIQLVDYL
NAKSINVLQATPATWKMLLDSEWSGNAGLTALCGGEALDTILAEKLLGKV
GCLWNVYGPTETTVWSSAARITDAKYIDLGEPLANTQLYVLDEQQRLVPP
GVMGELWIGGDGLAVDYWQRPELTDAQFRTLPSLPNAGRLYRTGDKVCLR
TDGRLTHHGRLDFQVKIRGFRIELGEIENVLKQIDGITDAVVLVKTTGDN
DQKLVAYVTGQELDIAGLKKNLQIHLPAYMVPSAFIRLDEFPMTANKKLD
RKAFPEPIFEQSNDYVAPRDPIEIELCTTFEQILSVKRVGIHDDFFELGG
HSLLAVKLVNHLKKAFGTELSVALLAQYSTVERLGEIIRENKEIKPSIVI
ELRRGTYEQPLWLFHPIGGSTFCYMELSRHLNPNRTLRAIQSPGLIEADA
AEVAIEEMATLYIAEMQKMQPQGPYFLGGWCFGGAIAYEISRQLRQMGQQ
VTGIVMIDTRAPIPENVPEDADDAMLLSWFARDLAAPYGKKLTIPAQYLR
ELSPDQMFDHVLKEAKAINVLPLDADPSDFRLYFDTYLANGIALQTYFPE
PEDFPILLVKAKDEQEDFGESLGWDQLVKDTLTQVDLPGDHSSIMYAENV
VAVAQTIDQMYPIP
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 chain4zxi Chain A Residue 1403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4zxi Structures of two distinct conformations of holo-non-ribosomal peptide synthetases.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		S626 G739 E740 A741 V760 Y761 D849 H861 R864 K952
Binding residue
(residue number reindexed from 1)		S626 G735 E736 A737 V756 Y757 D845 H857 R860 K948
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) T625 V754 V869 F874
Catalytic site (residue number reindexed from 1) T625 V750 V865 F870
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0031177 phosphopantetheine binding
Biological Process
GO:0009058 biosynthetic process
GO:0043041 amino acid activation for nonribosomal peptide biosynthetic process
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4zxi, PDBe:4zxi, PDBj:4zxi
PDBsum4zxi
PubMed26762461
UniProtA0A0X1KH98

[Back to BioLiP]