Structure of PDB 1f0x Chain B Binding Site BS01

Receptor Information
>1f0x Chain B (length=502) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKAFLNELARLVGSSHLLTDPAKTARYRKGFRSGQGDALAVVFPGSLLEL
WRVLKACVTADKIILMQAANTGLTEGSTPNGNDYDRDVVIISTLRLDKLH
VLGKGEQVLAYPGTTLYSLEKALKPLGREPHSVIGSSCIGASVIGGICNN
SGGSLVQRGPAYTEMSLFARINEDGKLTLVNHLGIDLGETPEQILSKLDD
DRIKDDDVRHDGRHAHDYDYVHRVRDIEADTPARYNADPDRLFESSGCAG
KLAVFAVRLDTFEAEKNQQVFYIGTNQPEVLTEIRRHILANFENLPVAGE
YMHRDIYDIAELPPRMKNWRDKYEHHLLLKMAGDGVGEAKSWLVDYFKQA
EGDFFVCTPEEGSKAFLHRFAAAGAAIRYQAVHSDEVEDILALDIALRRN
DTEWYEHLPPEIDSQLVHKLYYGHFMCYVFHQDYIVKKGVDVHALKEQML
ELLQQRGAQYPAEHNVGHLYKAPETLQKFYRENDPTNSMNPGIGKTSKRK
NW
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 chain1f0x Chain B Residue 1600 [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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PDB1f0x The crystal structure of D-lactate dehydrogenase, a peripheral membrane respiratory enzyme.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F1039 M1074 A1076 A1077 N1078 T1079 G1080 L1081 G1084 S1085 I1142 G1143 S1144 S1150 I1152 C1156 S1159 G1160 A1257 G1258 L1260 V1262 E1528 H1529
Binding residue
(residue number reindexed from 1)		F31 M66 A68 A69 N70 T71 G72 L73 G76 S77 I134 G135 S136 S142 I144 C148 S151 G152 A249 G250 L252 V254 E463 H464
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.5.12: D-lactate dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016901 oxidoreductase activity, acting on the CH-OH group of donors, quinone or similar compound as acceptor
GO:0048038 quinone binding
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
GO:0102029 D-lactate dehydrogenase (quinone) activity
Biological Process
GO:0006089 lactate metabolic process
GO:0009060 aerobic respiration
GO:0009061 anaerobic respiration
GO:0022904 respiratory electron transport chain
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0009898 cytoplasmic side of plasma membrane
GO:0031234 extrinsic component of cytoplasmic side of plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1f0x, PDBe:1f0x, PDBj:1f0x
PDBsum1f0x
PubMed10944213
UniProtP06149|DLD_ECOLI Quinone-dependent D-lactate dehydrogenase (Gene Name=dld)

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