Structure of PDB 4bbh Chain B Binding Site BS01
Receptor Information
>4bbh Chain B (length=384) Species:
5855
(Plasmodium vivax) [
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DYKFWYTQPVPKINDEFNESVNEPFISDNKVEDVRKDEYKLPPGYSWYVC
DVKDEKDRSEIYTLLTDNYVEDDDNIFRFNYSAEFLLWALTSPNYLKTWH
IGVKYDASNKLIGFISAIPTDICIHKRTIKMAEVNFLCVHKTLRSKRLAP
VLIKEITRRINLENIWQAIYTAGVYLPKPVSDARYYHRSINVKKLIEIGF
SSLNSRLTMSRAIKLYRVEDTLNIKNMRLMKKKDVEGVHKLLGSYLEQFN
LYAVFTKEEIAHWFLPIENVIYTYVNEENGKIKDMISFYSLPSQILGNDK
YSTLNAAYSFYNVTTTATFKQLMQDAILLAKRNNFDVFNALEVMQNKSVF
EDLKFGEGDGSLKYYLYNWKCASFAPAHVGIVLL
Ligand information
Ligand ID
NHW
InChI
InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t26-,29-,30-,31+,35-/m1/s1
InChIKey
JKWHUJMJVNMKEF-UOCZADIYSA-J
SMILES
Software
SMILES
CACTVS 3.370
CCCCCCCCCCCCCC(=O)CSCCNC(=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
ACDLabs 12.01
O=C(CCCCCCCCCCCCC)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
CACTVS 3.370
CCCCCCCCCCCCCC(=O)CSCCNC(=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
OpenEye OEToolkits 1.7.6
CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
OpenEye OEToolkits 1.7.6
CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
Formula
C36 H64 N7 O17 P3 S
Name
2-oxopentadecyl-CoA
ChEMBL
DrugBank
ZINC
PDB chain
4bbh Chain B Residue 1000 [
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Receptor-Ligand Complex Structure
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PDB
4bbh
Discovery of Novel and Ligand-Efficient Inhibitors of Plasmodium Falciparum and Plasmodium Vivax N-Myristoyltransferase.
Resolution
1.63 Å
Binding residue
(original residue number in PDB)
Y28 F30 W31 Y95 V96 N161 L163 C164 V165 R170 S171 R173 L174 A175 P176 T183 I186 W192 A194 Y196 T197 L202 Y393
Binding residue
(residue number reindexed from 1)
Y2 F4 W5 Y69 V70 N135 L137 C138 V139 R144 S145 R147 L148 A149 P150 T157 I160 W166 A168 Y170 T171 L176 Y367
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
N161 F162 L163 T197 L410
Catalytic site (residue number reindexed from 1)
N135 F136 L137 T171 L384
Enzyme Commision number
2.3.1.97
: glycylpeptide N-tetradecanoyltransferase.
Gene Ontology
Molecular Function
GO:0004379
glycylpeptide N-tetradecanoyltransferase activity
GO:0016746
acyltransferase activity
GO:0046872
metal ion binding
Biological Process
GO:0006499
N-terminal protein myristoylation
GO:0018008
N-terminal peptidyl-glycine N-myristoylation
Cellular Component
GO:0005737
cytoplasm
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:4bbh
,
PDBe:4bbh
,
PDBj:4bbh
PDBsum
4bbh
PubMed
23170970
UniProt
A5K1A2
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