Structure of PDB 2wlf Chain A Binding Site BS01

Receptor Information
>2wlf Chain A (length=210) Species: 648194 (Neisseria meningitidis serogroup Y) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYSEQGINNTINISTTSLTNATQLTVIGNNNSVYIGNNCKIVSSNIRLKG
NNITLFIADDVEIMGLVCSLHSDCSLQIQAKTTMGNGEITIAEKGKISIG
KDCMLAHGYEIRNTDMHPIYSLENGERINHGKDVIIGNHVWLGRNVTILK
GVCIPNNVVVGSHTVLYKSFKEPNCVIAGSPAKIVKENIVWGRKMYHSTM
YDDPTLNEFY
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain2wlf Chain A Residue 1221 [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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PDB2wlf Structural and Kinetic Characterizations of the Polysialic Acid O-Acetyltransferase Oatwy from Neisseria Meningitidis.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R116 D119 H121 I123 L153 K154 Y171 K172
Binding residue
(residue number reindexed from 1)		R112 D115 H117 I119 L149 K150 Y167 K168
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0008374 O-acyltransferase activity
GO:0016740 transferase activity
GO:0050208 polysialic-acid O-acetyltransferase activity
Biological Process
GO:0070207 protein homotrimerization
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2wlf, PDBe:2wlf, PDBj:2wlf
PDBsum2wlf
PubMed19525232
UniProtQ93S40|OATWY_NEIME Polysialic acid O-acetyltransferase (Gene Name=oatWY)

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