Structure of PDB 9csg Chain A Binding Site BS01

Receptor Information
>9csg Chain A (length=582) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKT
CVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECF
LQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAP
ELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCAS
LQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLE
CADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADL
PSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKT
YETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYK
FQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDY
LSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEF
NAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFA
AFVEKCCKADDKETCFAEEGKKLVAASQAALG
Ligand information
Ligand IDA1AZR
InChIInChI=1S/C37H40N4O11S2/c1-3-4-5-24-6-12-28(13-7-24)53(48,49)40-32-16-10-26(22-30(32)36(44)45)38-34(42)18-19-35(43)39-27-11-17-33(31(23-27)37(46)47)41-54(50,51)29-14-8-25(9-15-29)20-21-52-2/h6-17,22-23,40-41H,3-5,18-21H2,1-2H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47)
InChIKeyZUDKFHHJONZZCP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)NC(=O)CCC(=O)Nc3ccc(c(c3)C(=O)O)NS(=O)(=O)c4ccc(cc4)CCOC
CACTVS 3.385CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(N[S](=O)(=O)c4ccc(CCOC)cc4)c(c3)C(O)=O)cc2C(O)=O
ACDLabs 12.01O=S(=O)(Nc1ccc(NC(=O)CCC(=O)Nc2cc(C(=O)O)c(NS(=O)(=O)c3ccc(CCCC)cc3)cc2)cc1C(=O)O)c1ccc(CCOC)cc1
FormulaC37 H40 N4 O11 S2
Name2-(4-butylbenzene-1-sulfonamido)-5-(4-{3-carboxy-4-[4-(2-methoxyethyl)benzene-1-sulfonamido]anilino}-4-oxobutanamido)benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain9csg Chain A Residue 907 [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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PDB9csg Cerastecin Inhibition of the Lipooligosaccharide Transporter MsbA to Combat Acinetobacter baumannii : From Screening Impurity to In Vivo Efficacy.
Resolution1.914 Å
Binding residue
(original residue number in PDB)		V116 R117 P118 Y138 I142 H146 Y161 L182 R186 K190 A191 S193 A194 K436 V456 Q459
Binding residue
(residue number reindexed from 1)		V114 R115 P116 Y136 I140 H144 Y159 L180 R184 K188 A189 S191 A192 K434 V454 Q457
Annotation score1
External links
PDB RCSB:9csg, PDBe:9csg, PDBj:9csg
PDBsum9csg
PubMed39172133
UniProtP02768|ALBU_HUMAN Albumin (Gene Name=ALB)

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