Structure of PDB 3oz2 Chain A Binding Site BS01

Receptor Information
>3oz2 Chain A (length=397) Species: 2303 (Thermoplasma acidophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMETYDVLVVGGGPGGSTAARYAAKYGLKTLMIEKRPEIGSPVRCGEGLS
KGILNEADIKADRSFIANEVKGARIYGPSEKRPIILQSEKAGNEVGYVLE
RDKFDKHLAALAAKAGADVWVKSPALGVIKENGKVAGAKIRHNNEIVDVR
AKMVIAADGFESEFGRWAGLKSVILARNDIISALQYRMINVDVDPDYTDF
YLGSIAPAGYIWVFPKGEGMANVGIGSSINWIHNRFELKNYLDRFIENHP
GLKKGQDIQLVTGGVSVSKVKMPITMPGLMLVGDAARLIDPITGGGIANA
IVSGMYAAQVTKEAIESNDYSPQMMQKYEKLIKERFERKHLRNWVAKEKL
AMLSDDTLDKLVDIVSEQVLTTISVEAILKAIAEKYPEVVKELEDLI
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 chain3oz2 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3oz2 Insights into substrate specificity of geranylgeranyl reductases revealed by the structure of digeranylgeranylglycerophospholipid reductase, an essential enzyme in the biosynthesis of archaeal membrane lipids.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		V9 G12 P13 G14 E33 K34 R35 R43 C44 G45 G47 R100 P123 A124 D157 G158 E162 G262 V264 D283 G294 G295 I296 A299
Binding residue
(residue number reindexed from 1)		V10 G13 P14 G15 E34 K35 R36 R44 C45 G46 G48 R101 P124 A125 D158 G159 E163 G263 V265 D284 G295 G296 I297 A300
Annotation score2
Enzymatic activity
Enzyme Commision number 1.3.1.101: 2,3-bis-O-geranylgeranyl-sn-glycerol 1-phosphate reductase [NAD(P)H].
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016628 oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor
GO:0045550 geranylgeranyl reductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006650 glycerophospholipid metabolic process
GO:0008654 phospholipid biosynthetic process
GO:0046467 membrane lipid biosynthetic process
GO:0046474 glycerophospholipid biosynthetic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3oz2, PDBe:3oz2, PDBj:3oz2
PDBsum3oz2
PubMed20869368
UniProtQ9HKS9|GGR_THEAC Digeranylgeranylglycerophospholipid reductase (Gene Name=Ta0516)

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