Structure of PDB 9csi Chain A Binding Site BS01

Receptor Information
>9csi Chain A (length=569) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNQDFKVYLRLISYLKPYWGVALLVLIGFGMNSATEVSVAKLIKFIIDAI
QNASRADLDWFPLLIILLVFFRGLGLFMGGYYTAVISRSLVFSIRQEVYA
KLLRLPAQYYLDNSSGHITAKIMYNVEQLTAASSESLKTIVRDGMITLGL
LGYLFYTNWRLTICIMVFLPVIGILVRKASKRMRKLSMQVQDTMGDVNHV
VQESINGNAVVKSFAGEESEQERFYKSSEENLKRGLKMVIVQNLNSPVVQ
VVMACAMALIVWLALRPQILGNTTAGEFVAYITAAGLLSKPVKNLTDVNE
KLQRGLAAAHSVFELLDLPEEQNSGELKPQLQGAIRFDHVVLNYADGTQA
IKDFSLDIRPGETVALVGRSGAGKTSLVNMLVRFQEVSSGQIYLDDLPIR
DIELSSLRTQIAMVNQQVVLFNRTVRENIAYGQLHNASDEDVIAAAKAAY
AHDFIMNLPNGYDTVLGAQGLNLSGGQRQRIAIARAILKNAPILILDEAT
SALDNESEHFIQQAFDEAMQDRTTIVIAHRLSTIENADRIVVMDRGQIVE
QGTHQELLAKHGAYYQLHQ
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 chain9csi Chain A Residue 601 [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]
PDB9csi Cerastecin Inhibition of the Lipooligosaccharide Transporter MsbA to Combat Acinetobacter baumannii : From Screening Impurity to In Vivo Efficacy.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y344 D346 T348 S370 G371 G373 K374 T375 S376 Q416
Binding residue
(residue number reindexed from 1)		Y344 D346 T348 S370 G371 G373 K374 T375 S376 Q416
Annotation score4
External links