Structure of PDB 3pm9 Chain A Binding Site BS01

Receptor Information
>3pm9 Chain A (length=465) Species: 1076 (Rhodopseudomonas palustris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLSPELIARFTAIVGDKHALTDPLELEAYITEERNLYRGHSPLVLRPGST
EEVVAICKLANEARVALVPQGGNTGLVGGQTPHNGEVVISLKRMDKIREI
DTSSNTITVEAGAILQRVQEKAAEVDRLFPLSLGAQGSCTIGGNLSTNAG
GTAALAYGLARDMALGVEVVLADGRVMNLLSKLKKDNTGYDLRDLFIGAE
GTLGIITAATLKLFPKPRAVETAFVGLQSPDDALKLLGIAQGEAAGNLTS
FELIAETPLDFSVRHANNRDPLEARYPWYVLIELSSPRDDARAALESILE
RGFEDGIVVDAAIANSVQQQQAFWKLREEISPAQKPEGGSIKHDISVPVA
AVPQFIEQANAAVVALIPGARPVPFGHLGDGNIHYNVSQPVGADKAEFLA
RWHDVSQVVFEVVLRLGGSISAEHGIGVMKRDELAEVKDKTAIELMRSIK
ALLDPHGIMNPGKVV
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 chain3pm9 Chain A Residue 476 [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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PDB3pm9 Crystal structure of a Putative dehydrogenase (RPA1076) from Rhodopseudomonas palustris CGA009 at 2.57 A resolution
Resolution2.57 Å
Binding residue
(original residue number in PDB)		P79 Q80 G81 G82 N83 T84 G85 L86 G89 Q90 L101 L143 G144 A145 C149 T150 G152 G153 S156 T157 A159 G160 E210 G211 I215 I216 E433
Binding residue
(residue number reindexed from 1)		P69 Q70 G71 G72 N73 T74 G75 L76 G79 Q80 L91 L133 G134 A135 C139 T140 G142 G143 S146 T147 A149 G150 E200 G201 I205 I206 E423
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A159 L169
Catalytic site (residue number reindexed from 1) A149 L159
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0022904 respiratory electron transport chain

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3pm9, PDBe:3pm9, PDBj:3pm9
PDBsum3pm9
PubMed
UniProtQ6NAV4

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