Structure of PDB 4zxh Chain A Binding Site BS01

Receptor Information
>4zxh 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 IDPNS
InChIInChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyJDMUPRLRUUMCTL-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
FormulaC11 H23 N2 O7 P S
Name4'-PHOSPHOPANTETHEINE
ChEMBL
DrugBankDB03912
ZINC
PDB chain4zxh Chain A Residue 1401 [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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PDB4zxh Structures of two distinct conformations of holo-non-ribosomal peptide synthetases.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G23 Y37 F333 R344 N349 F357 H1005 S1006
Binding residue
(residue number reindexed from 1)		G25 Y39 F335 R346 N351 F359 H1001 S1002
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4zxh, PDBe:4zxh, PDBj:4zxh
PDBsum4zxh
PubMed26762461
UniProtA0A0X1KH98

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