Structure of PDB 3v8x Chain A Binding Site BS02

Receptor Information
>3v8x Chain A (length=853) Species: 491 (Neisseria meningitidis serogroup B) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVTGLGKLVKSSDTLSKEQVLNIRDLTRYDPGIAVVEQGRGASSGYSIRG
MDKNRVSLTVDGVSQIQSYTAQAALGGTRTAGSSGAINEIEYENVKAVEI
SKGSNSVEQGSGALAGSVAFQTKTADDVIGEGRQWGIQSKTAYSGKNRGL
TQSIALAGRIGGAEALLIHTGRRAGEIRAHEDAGRGVQSFNRLVPVEDSS
NYAYFIVKEECKNGSYETCKANPKKDVVGKDERQTVSTRDYTGPNRFLAD
PLSYESRSWLFRPGFRFENKRHYIGGILEHTQQTFDTRDMTVPAFLTKAV
FDANKKQAGSLPGNGKYAGNHKYGGLFTNGENGALVGAEYGTGVFYDETH
TKSRYGLEYVYTNADKDTWADYARLSYDRQGVGLDNHFQQTHCSADGSDK
YCRPSADKPFSYYKSDRVIYGESHRLLQAAFKKSFDKIRHNLSVNLGFDR
FGSNLRHQDYYYQHANRAYSSNTPPQNNGKKISPNGSETSPYWVTIGRGN
VVTGQICRLGNNTYTDCTPRSINGKSYYAAVRDNVRLGRWADVGAGLRYD
YRSTHSDDGSVSTGTHRTLSWNAGIVLKPTDWLDLTYRTSTGFRLPSFAE
MYGWRAGVQSKAVKIDPEKSFNKEAGIVFKGDFGNLEASWFNNAYRDLIV
RGYEAQIKDGKEEAKGDPAYLNAQSARITGINILGKIDWNGVWYSTFAYN
RVRVRDIKKRADRTDIQSHLFDAIQPSRYVVGLGYDQPEGKWGVNGMLTY
SKAKEITELLGSRALLNGNSRNTKATARRTRPWYIVDVSGYYTVKKHFTL
RAGVYNLLNYRYVTWENVRQTAGGAVNQHKNVGVYNRYAAPGRNYTFSLE
YKF
Ligand information
Ligand IDSIA
InChIInChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
InChIKeySQVRNKJHWKZAKO-YRMXFSIDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
ACDLabs 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
FormulaC11 H19 N O9
NameN-acetyl-alpha-neuraminic acid;
N-acetylneuraminic acid;
sialic acid;
alpha-sialic acid;
O-SIALIC ACID
ChEMBLCHEMBL1234621
DrugBankDB03721
ZINCZINC000004081651
PDB chain3v8x Chain D Residue 7 [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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PDB3v8x Structural basis for iron piracy by pathogenic Neisseria.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V240 Q241 S242 N298 F300
Binding residue
(residue number reindexed from 1)		V187 Q188 S189 N245 F247
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015091 ferric iron transmembrane transporter activity
GO:0015344 siderophore uptake transmembrane transporter activity
GO:0022857 transmembrane transporter activity
Biological Process
GO:0006826 iron ion transport
GO:0033214 siderophore-dependent iron import into cell
GO:0044718 siderophore transmembrane transport
GO:0055085 transmembrane transport
Cellular Component
GO:0009279 cell outer membrane
GO:0019867 outer membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3v8x, PDBe:3v8x, PDBj:3v8x
PDBsum3v8x
PubMed22327295
UniProtQ9K0U9|TBPA_NEIMB Transferrin-binding protein A (Gene Name=tbp1)

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