7mqp

X-ray diffraction
2.1Å resolution

E. coli dihydrofolate reductase complexed with 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228)

Released:

Function and Biology Details

Reaction catalysed:
5,6,7,8-tetrahydrofolate + NADP(+) = 7,8-dihydrofolate + NADPH
Biochemical function:
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrofolate reductase Chain: A
Molecule details ›
Chain: A
Length: 161 amino acids
Theoretical weight: 18.26 KDa
Source organism: Escherichia coli
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: C3TR70 (Residues: 1-159; Coverage: 100%)
Gene names: A5U30_000424, A6592_03645, A8499_002801, A9X72_21040, AAG43_001632, ACN68_05480, ACU57_16280, AF998_001814, AM464_16995, APX88_24185, AT335_001223, AW118_10375, AW119_13265, AWP47_04925, B6R12_000093, B6R15_000347, B6R31_002587, B6R48_000844, B6R87_000845, BANRA_00523, BEA19_04110, BER14_08425, BF481_004297, BG944_001989, BGM66_001957, BHS81_26460, BJI68_09455, BJJ90_21965, BK383_13950, BKL28_001204, BLM69_001594, BMC79_000155, BMT49_01540, BMT50_04610, BMT91_01965, BO068_001963, BOH76_19765, BON63_04020, BON64_08350, BON65_08775, BON66_13770, BON67_10635, BON68_06245, BON69_07815, BON70_02765, BON71_00310, BON72_08735, BON73_04665, BON74_01925, BON75_16505, BON76_14825, BON77_21275, BON78_07625, BON79_16325, BON80_15665, BON81_06130, BON82_12540, BON83_25500, BON84_03310, BON86_13685, BON87_17645, BON88_11090, BON89_27265, BON90_21635, BON91_07640, BON92_02115, BON93_19840, BON94_26495, BON95_00560, BON96_17890, BON98_07655, BR158_000621, BRV02_001702, BSR05_20005, BTB68_000362, BTQ06_18355, BVL39_02820, BXT93_23950, BZL69_04090, C0P57_001699, C1Q91_003816, C2121_001323, C2M16_10165, C2R31_000748, C5N07_07930, C5Y87_11830, C9114_07625, C9160_21015, C9Z68_04175, CA593_03510, CCV12_002119, CDC27_24025, CDL36_07275, CDL37_17360, CF22_002880, CG831_000939, CIG67_13370, CO706_22425, CQ986_004194, CR538_21275, CR539_04270, CR628_002065, CSE52_002316, CTR35_001675, CWS33_08980, CX938_000353, CXJ73_000845, CY655_00250, D0X26_10065, D1912_25590, D1H34_001304, D3822_02085, D3C88_25840, D3G36_11580, D3Y67_20245, D4N09_07475, D4U49_01205, D9D43_02920, D9D77_06540, D9E34_01720, D9E49_02790, D9H94_05725, D9J61_12405, DAH17_02420, DAH18_05940, DAH19_13550, DAH20_13180, DAH21_14880, DAH22_04305, DAH27_12480, DAH28_04315, DAH29_14055, DAH30_11250, DAH31_14970, DAH32_09670, DAH33_15205, DAH34_14145, DAH35_05895, DAH36_12530, DAH37_05865, DAH38_13390, DAH40_15320, DAH41_08360, DAH50_07695, DD762_00445, DEN86_04715, DEN87_15190, DEN88_19890, DEN89_19700, DEN90_18040, DEN91_14835, DEN92_14020, DEN93_18970, DEN94_15465, DEN95_11530, DEN96_05550, DEN97_05065, DEN98_05070, DEN99_02475, DEO00_04550, DEO01_05365, DEO02_10175, DEO03_07970, DEO04_16465, DEO05_16325, DEO06_15250, DEO07_15375, DEO08_03470, DEO09_16190, DEO10_16450, DEO11_16330, DEO12_14745, DEO13_09280, DEO14_11880, DEO15_09060, DEO17_20495, DEO18_02755, DEO19_04850, DEO20_19080, DIV22_05615, DKP82_13635, DM870_18870, DN627_12385, DNQ45_13535, DNX30_02935, DRW19_05565, DS732_05135, DTL43_06560, DTL90_09070, DTM45_11990, DU321_03045, DXT69_02125, DXT70_08435, DXT71_01265, E0I42_17870, E2112_01860, E2113_14305, E2114_00365, E2115_07325, E2116_06300, E2117_06110, E2118_04520, E2119_08025, E2120_09610, E2121_11230, E2122_03855, E2123_06420, E2124_06040, E2125_15665, E2127_05315, E2128_11285, E2129_03460, E2130_09735, E2131_02885, E2132_05320, E2133_03040, E2134_11375, E2135_03745, E2136_04415, E2646_16800, E3N34_04505, E3O05_10840, E4K51_06405, E4T14_02930, E4T84_09530, E5H86_10110, E5M02_03775, E5P22_00040, E5P23_04110, E5P24_20440, E5P25_23220, E5P26_16115, E5P27_07515, E5P28_15375, E5P29_09030, E5P30_07855, E5P31_04195, E5P32_06650, E5P33_03380, E5P34_14660, E5P35_12165, E5P36_12305, E5P37_11410, E5P39_14650, E5P40_10995, E5P41_09550, E5P42_00465, E5P43_10365, E5P44_10715, E5P45_09670, E5P46_12135, E5P47_12160, E5P48_11090, E5P49_12395, E5P50_01610, E5P52_15660, E5S34_13390, E5S35_00755, E5S36_10510, E5S37_12700, E5S38_08175, E5S39_14305, E5S42_10725, E5S43_02385, E5S44_08860, E5S45_05450, E5S46_04625, E5S47_11720, E5S48_15075, E5S51_07665, E5S52_10120, E5S53_11500, E5S54_13260, E5S55_10475, E5S56_10970, E5S57_07865, E5S58_06220, E5S59_11835, E5S61_04515, E5S62_06935, E6D34_01590, EA239_14055, EA435_08730, EAX79_06145, EBP16_09700, ECs0051, EHD79_22590, EI021_04955, EIA08_05700, EIMP300_82000, EIZ93_17180, EKI52_11145, EL79_3822, EL80_3768, ELT16_08225, ELT17_00645, ELT20_03855, ELT22_08220, ELT23_12810, ELT24_04550, ELT25_07240, ELT26_06185, ELT27_05085, ELT28_10030, ELT29_02300, ELT30_07620, ELT31_08055, ELT32_04105, ELT33_16500, ELT34_06215, ELT35_06160, ELT36_00750, ELT38_14085, ELT39_06515, ELT40_02790, ELT41_01360, ELT44_07160, ELT45_09360, ELT46_10700, ELT48_11500, ELT49_10330, ELT50_05560, ELT51_06705, ELT52_04755, ELT54_26465, ELT55_10610, ELT56_05580, ELT58_07780, ELT59_07625, ELT60_05315, ELT61_08740, ELT63_04100, ELT72_06370, ELU07_00165, ELU82_14720, ELU83_07015, ELU85_11795, ELU88_13445, ELU89_12120, ELU90_04250, ELU91_05230, ELU94_05835, ELU95_06630, ELU96_07515, ELU97_08830, ELU98_10495, ELU99_06465, ELV00_15045, ELV01_06515, ELV02_12175, ELV03_11995, ELV04_05865, ELV05_11070, ELV07_03915, ELV08_16100, ELV09_02000, ELV10_21245, ELV11_07975, ELV12_09210, ELV13_02245, ELV15_11930, ELV16_15200, ELV20_02555, ELV21_12805, ELV22_04495, ELV23_05950, ELV26_08965, ELV28_04795, ELV29_09290, ELV40_00060, ELX48_03450, ELX61_08195, ELX66_06115, ELX68_06620, ELX69_08855, ELX76_13955, ELX79_04655, ELX85_13150, ELX96_10455, ELY02_14400, ELY31_09980, ELY32_07845, ELY36_05710, ELY39_00730, ELY41_07125, ELY48_06840, EN85_002068, EPS76_03355, ERS139208_01109, EWK56_14255, EYV17_17940, EYV18_04875, EYX47_11140, F0L67_09730, F2N31_00765, F3N40_06500, F7F11_02700, F7N46_19275, F9413_03865, F9461_05435, F9B07_04130, F9S83_02885, F9V24_01370, FE584_09465, FE587_08290, FFF58_06785, FGG80_06545, FHO90_10695, FHQ91_02695, FIJ20_19880, FJQ40_06615, FJQ51_00780, FJQ53_02945, FKO60_12985, FOI11_013455, FOI11_22225, FPI65_00190, FPJ29_04380, FQF29_02135, FV293_03505, FWK02_14090, FY127_05535, FZC17_22800, FZN31_20600, FZU14_06390, G3565_16715, G3813_000638, G3V95_03040, G3W53_01145, G4A38_11125, G4A47_11355, G5603_15310, G7630_001600, G9448_10715, GAI66_03960, GAI89_10900, GAJ12_06545, GF147_13915, GFY34_14950, GJ11_00260, GJO56_10125, GKF66_03125, GKF89_01875, GNW61_12025, GNZ05_10410, GOP25_07845, GP711_08905, GP944_03725, GP965_23705, GP965_31255, GP975_21565, GP975_31520, GP979_18430, GP979_24435, GQA06_14830, GQA06_14850, GQM04_06635, GQM04_12850, GQM21_07420, GQN34_16810, GQW07_13245, GQW68_00780, GQW80_07390, GRC73_17925, GRO95_10125, GRW56_14780, GRW57_16105, GSM54_09340, GTP88_06105, GUC01_17285, GUI33_00830, H0O39_06160, H0O51_20230, H0O72_17860, H6Y26_001829, HCQ42_002298, HEP30_002135, HEP34_002707, HHH44_001244, HI055_000900, HIE29_002967, HIN64_000672, HJQ60_000813, HJS37_001748, HJU54_003258, HKA49_001769, HL563_03350, HL601_07075, HLV18_10200, HLX92_13705, HLZ50_07580, HMJ82_00795, HMU06_10720, HMV95_05205, HMW38_11215, HNC36_14070, HNC59_09565, HNC66_12295, HNC99_08460, HND12_09730, HV109_19980, HV209_00945, HVV39_16975, HVW04_10850, HVW19_14360, HVX31_16790, HVZ30_17415, HVZ71_21015, HX136_21230, I6H00_14750, I6H01_16675, I6H02_17970, IFB95_000680, IH768_05335, IH772_13820, IT029_002065, J0541_002451, J4S20_002205, J5U05_003214, JNP96_04420, NCTC10418_06269, NCTC10974_04764, NCTC11112_03242, NCTC8179_01221, NCTC9962_05868, ND22_003467, RG28_04505, SAMEA3472056_01098, SAMEA3753106_01627, WR15_01730, XU56_000392, folA
Sequence domains: Dihydrofolate reductase

Ligands and Environments

2 bound ligands:
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL14-1
Spacegroup: P6122
Unit cell:
a: 66.681Å b: 66.681Å c: 213.752Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.192 0.19 0.233
Expression system: Escherichia coli BL21(DE3)