eF-site ID 3anm-A
PDB Code 3anm
Chain A

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Title Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) complexed with 5-phenylpyridin-2-ylmethylphosphonic acid
Classification OXIDOREDUCTASE
Compound 1-deoxy-D-xylulose 5-phosphate reductoisomerase
Source Escherichia coli (strain K12) (DXR_ECOLI)
Sequence A:  GKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVT
RMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLS
GQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTI
LLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSL
PQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLAT
MTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFN
ASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPI
AHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKL
AMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALN
LSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLASSA
Description (1)  1-deoxy-D-xylulose 5-phosphate reductoisomerase (E.C.1.1.1.267)


Functional site

1) chain A
residue 184
type
ligand
sequence G
description BINDING SITE FOR RESIDUE SYD A 800
source : AC1

2) chain A
residue 185
type
ligand
sequence S
description BINDING SITE FOR RESIDUE SYD A 800
source : AC1

3) chain A
residue 208
type
ligand
sequence H
description BINDING SITE FOR RESIDUE SYD A 800
source : AC1

4) chain A
residue 210
type
ligand
sequence N
description BINDING SITE FOR RESIDUE SYD A 800
source : AC1

5) chain A
residue 211
type
ligand
sequence W
description BINDING SITE FOR RESIDUE SYD A 800
source : AC1

6) chain A
residue 221
type
ligand
sequence S
description BINDING SITE FOR RESIDUE SYD A 800
source : AC1

7) chain A
residue 226
type
ligand
sequence N
description BINDING SITE FOR RESIDUE SYD A 800
source : AC1

8) chain A
residue 227
type
ligand
sequence K
description BINDING SITE FOR RESIDUE SYD A 800
source : AC1

9) chain A
residue 253
type
ligand
sequence S
description BINDING SITE FOR RESIDUE SYD A 800
source : AC1

10) chain A
residue 7
type
ligand
sequence G
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

11) chain A
residue 9
type
ligand
sequence T
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

12) chain A
residue 10
type
ligand
sequence G
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

13) chain A
residue 11
type
ligand
sequence S
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

14) chain A
residue 12
type
ligand
sequence I
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

15) chain A
residue 34
type
ligand
sequence A
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

16) chain A
residue 35
type
ligand
sequence G
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

17) chain A
residue 36
type
ligand
sequence K
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

18) chain A
residue 37
type
ligand
sequence N
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

19) chain A
residue 56
type
ligand
sequence D
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

20) chain A
residue 99
type
ligand
sequence A
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

21) chain A
residue 100
type
ligand
sequence I
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

22) chain A
residue 101
type
ligand
sequence V
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

23) chain A
residue 104
type
ligand
sequence A
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

24) chain A
residue 122
type
ligand
sequence A
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

25) chain A
residue 123
type
ligand
sequence N
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

26) chain A
residue 124
type
ligand
sequence K
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

27) chain A
residue 149
type
ligand
sequence D
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

28) chain A
residue 275
type
ligand
sequence M
description BINDING SITE FOR RESIDUE NDP A 410
source : AC2

29) chain A
residue 160
type METAL
ligand
sequence P
description Divalent metal cation
source Swiss-Prot : SWS_FT_FI1

30) chain A
residue 162
type METAL
ligand
sequence P
description Divalent metal cation
source Swiss-Prot : SWS_FT_FI1

31) chain A
residue 241
type METAL
ligand
sequence S
description Divalent metal cation
source Swiss-Prot : SWS_FT_FI1

32) chain A
residue 135
type BINDING
ligand
sequence M
description Substrate.
source Swiss-Prot : SWS_FT_FI2

33) chain A
residue 162
type BINDING
ligand
sequence P
description Substrate.
source Swiss-Prot : SWS_FT_FI2

34) chain A
residue 196
type BINDING
ligand
sequence D
description Substrate.
source Swiss-Prot : SWS_FT_FI2

35) chain A
residue 219
type BINDING
ligand
sequence V
description Substrate.
source Swiss-Prot : SWS_FT_FI2

36) chain A
residue 241
type BINDING
ligand
sequence S
description Substrate.
source Swiss-Prot : SWS_FT_FI2

37) chain A
residue 17-46
type NP_BIND
ligand
sequence LDVVRHNPEHFRVVALVAGKNVTRMVEQCL
description NADP.
source Swiss-Prot : SWS_FT_FI3

38) chain A
residue 7-13
type binding
ligand NDP: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence GSTGSIG
description NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NDP_3anm_A_410

39) chain A
residue 33-37
type binding
ligand NDP: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence VAGKN
description NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NDP_3anm_A_410

40) chain A
residue 55-56
type binding
ligand NDP: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence MD
description NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NDP_3anm_A_410

41) chain A
residue 99-102
type binding
ligand NDP: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence AIVG
description NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NDP_3anm_A_410

42) chain A
residue 104
type binding
ligand NDP: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence A
description NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NDP_3anm_A_410

43) chain A
residue 122-125
type binding
ligand NDP: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence ANKE
description NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NDP_3anm_A_410

44) chain A
residue 149-150
type binding
ligand NDP: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence DS
description NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NDP_3anm_A_410

45) chain A
residue 275
type binding
ligand NDP: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence M
description NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NDP_3anm_A_410

46) chain A
residue 151
type binding
ligand SYD: [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID
sequence E
description [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID binding site
source pdb_hetatom : SYD_3anm_A_800

47) chain A
residue 183-187
type binding
ligand SYD: [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID
sequence TGSGG
description [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID binding site
source pdb_hetatom : SYD_3anm_A_800

48) chain A
residue 208
type binding
ligand SYD: [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID
sequence H
description [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID binding site
source pdb_hetatom : SYD_3anm_A_800

49) chain A
residue 210-211
type binding
ligand SYD: [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID
sequence NW
description [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID binding site
source pdb_hetatom : SYD_3anm_A_800

50) chain A
residue 213
type binding
ligand SYD: [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID
sequence M
description [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID binding site
source pdb_hetatom : SYD_3anm_A_800

51) chain A
residue 221
type binding
ligand SYD: [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID
sequence S
description [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID binding site
source pdb_hetatom : SYD_3anm_A_800

52) chain A
residue 226-227
type binding
ligand SYD: [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID
sequence NK
description [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID binding site
source pdb_hetatom : SYD_3anm_A_800

53) chain A
residue 230
type binding
ligand SYD: [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID
sequence E
description [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID binding site
source pdb_hetatom : SYD_3anm_A_800

54) chain A
residue 251-253
type binding
ligand SYD: [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID
sequence PQS
description [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID binding site
source pdb_hetatom : SYD_3anm_A_800

55) chain A
residue 273
type binding
ligand SYD: [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID
sequence P
description [(5-PHENYLPYRIDIN-2-YL)METHYL]PHOSPHONIC ACID binding site
source pdb_hetatom : SYD_3anm_A_800


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