Structure of PDB 4bca Chain C Binding Site BS01

Receptor Information
>4bca Chain C (length=557) Species: 10141 (Cavia porcellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIIPKKRQELMKWNGWGYNDSKFFLNKKGQLELTGKRYPLSGVALPTFKD
WIQNTFGINLDHKTTSKASLNPSDTPPSIVNEDFLHELKKTNISYSQEAD
DRVFRAHGHCLHEIFLLREGMFERIPDIVLWPTCHDDVVKIVNLACKYNL
CIIPIGGGTSVSYGLMCPADETRTIISLDTSQMNRILWVDENNLTAHVEA
GITGQELERQLKESGYCTGHEPDSLEFSTVGGWISTRASGMKKNIYGNIE
DLVVHMKVVTPRGVIEKSCQGPRMSTGPDIHHFIMGSEGTLGVITEATIK
IRPTPEYQKYGSVAFPNFEQGVACLREIAKQRCAPASIRLMDNQQFQFGH
ALKPQGFDPNQLSVATLLFEGDREKVLQHEKQVYDIAAKFGGLAAGEDNG
QRGYLLTYVIAYMRDLGLEYYIIGESFETSAPWDRVVDLCRNVKERIRRE
CKEKGVQFPPLSTCRVTQTYDAGACIFFYFAFNYRGISDPLAVFEQTEAA
AREEILANGGSLSHHHGVGKLRKQWLKESISDVGFGMLKSVKDYVDPTNI
FGNRNLL
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain4bca Chain C Residue 999 [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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PDB4bca Precursor of Ether Phospholipids is Synthesized by a Flavoenzyme Through Covalent Catalysis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		P234 I235 G236 G237 G238 T239 S240 L245 P302 D303 S304 S308 T309 G312 W313 S315 T316 A318 S319 E368 V373 I374 H616
Binding residue
(residue number reindexed from 1)		P154 I155 G156 G157 G158 T159 S160 L165 P222 D223 S224 S228 T229 G232 W233 S235 T236 A238 S239 E288 V293 I294 H515
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.26: alkylglycerone-phosphate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008609 alkylglycerone-phosphate synthase activity
GO:0016740 transferase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0006629 lipid metabolic process
GO:0008610 lipid biosynthetic process
GO:0008611 ether lipid biosynthetic process
Cellular Component
GO:0005777 peroxisome
GO:0005778 peroxisomal membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4bca, PDBe:4bca, PDBj:4bca
PDBsum4bca
PubMed23112191
UniProtP97275|ADAS_CAVPO Alkyldihydroxyacetonephosphate synthase, peroxisomal (Gene Name=AGPS)

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