Structure of PDB 3atr Chain A Binding Site BS01

Receptor Information
>3atr Chain A (length=452) Species: 2285 (Sulfolobus acidocaldarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKELKYDVLIIGGGFAGSSAAYQLSRRGLKILLVDSKPWNRIGDKPCGDA
VSKAHFDKLGMPYPKGEELENKINGIKLYSPDMQTVWTVNGEGFELNAPL
YNQRVLKEAQDRGVEIWDLTTAMKPIFEDGYVKGAVLFNRRTNEELTVYS
KVVVEATGYSRSFRSKLPPELPITEDLDDKDADVAYREVLLTKEDIEDHD
YLRIFIDQETSPGGYWWYFPKGKNKVNVGLGIQGGMGYPSIHEYYKKYLD
KYAPDVDKSKLLVKGGALVPTRRPLYTMAWNGIIVIGDSGFTVNPVHGGG
KGSAMISGYCAAKAILSAFETGDFSASGLWDMNICYVNEYGAKQASLDIF
RRFLQKLSNDDINYGMKKKIIKEEDLLEASEKGDLHLSVADKAMRVISGL
GRPSLLFKLKAVAESMKKIKELYLNYPRSPSSLGSWRREVDNVLTEFNKS
LS
Ligand information
Ligand IDFDA
InChIInChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyYPZRHBJKEMOYQH-UYBVJOGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(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
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(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
ACDLabs 10.04O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)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
FormulaC27 H35 N9 O15 P2
NameDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000095099885
PDB chain3atr Chain A Residue 501 [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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PDB3atr Structure and mutation analysis of archaeal geranylgeranyl reductase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I11 G12 G14 A16 D35 S36 K37 K45 P46 C47 G48 D49 A50 T121 A122 T157 G158 S162 A185 W217 A267 V269 G287 D288 G298 G299 G300 K301
Binding residue
(residue number reindexed from 1)		I11 G12 G14 A16 D35 S36 K37 K45 P46 C47 G48 D49 A50 T121 A122 T157 G158 S162 A185 W217 A267 V269 G287 D288 G298 G299 G300 K301
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.-.-
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
Biological Process
GO:0006650 glycerophospholipid metabolic process
GO:0008654 phospholipid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3atr, PDBe:3atr, PDBj:3atr
PDBsum3atr
PubMed21515284
UniProtQ4JA33|GGR_SULAC Digeranylgeranylglycerophospholipid reductase (Gene Name=Saci_0986)

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