Structure of PDB 3t14 Chain A Binding Site BS01

Receptor Information
>3t14 Chain A (length=421) Species: 243159 (Acidithiobacillus ferrooxidans ATCC 23270) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRGSAHVVILGAGTGGMPAAYEMKEALGSGHEVTLISANDYFQFVPSNPW
VGVGWKERDDIAFPIRHYVERKGIHFIAQSAEQIDAEAQNITLADGNTVH
YDYLMIATGPKLAFENVPGSDPHEGPVQSIATVDHAERAFAEYQALLREP
GPIVIGAMAGASCFGPAYEYAMIVASDLKKRGMRDKIPSFTFITSEPYIG
HLGIQGVGDSKGILTKGLKEEGIEAYTNCKVTKVEDNKMYVTQVDEKGET
IKEMVLPVKFGMMIPAFKGVPAVAGVEGLCNPGGFVLVDEHQRSKKYANI
FAAGIAIAIPPVETTPVPTGAPKTGYMIESMVSAAVHNIKADLEGRKGEQ
TMGTWNAVCFADMGDRGAAFIALPQLKPRKVDVFAYGRWVHLAKVAFEKY
FIRKMKMGVSEPFYEKVLFKM
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 chain3t14 Chain A Residue 500 [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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PDB3t14 Structure-activity characterization of sulfide:quinone oxidoreductase variants.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		L7 G8 G10 T11 G12 S34 A35 V42 P43 S77 A78 A104 T105 G106 C160 P163 G301 I302 K320 T321 G322 C356
Binding residue
(residue number reindexed from 1)		L10 G11 G13 T14 G15 S37 A38 V45 P46 S80 A81 A107 T108 G109 C163 P166 G304 I305 K323 T324 G325 C359
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A128 C160 H198 C356 D359 K391
Catalytic site (residue number reindexed from 1) A131 C163 H201 C359 D362 K394
Enzyme Commision number 1.8.5.4: bacterial sulfide:quinone reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0048038 quinone binding
GO:0070224 sulfide:quinone oxidoreductase activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3t14, PDBe:3t14, PDBj:3t14
PDBsum3t14
PubMed22542586
UniProtB7JBP8|SQRD_ACIF2 Sulfide-quinone reductase (Gene Name=AFE_1792)

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