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

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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 B:  GKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVT
RMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLS
GQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTI
LLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSL
PQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLAT
MTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFN
ASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPI
AHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKL
AMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALN
LSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS
Description (1)  1-deoxy-D-xylulose 5-phosphate reductoisomerase (E.C.1.1.1.267)


Functional site

1) chain B
residue 151
type
ligand
sequence E
description BINDING SITE FOR RESIDUE SYD B 801
source : AC3

2) chain B
residue 184
type
ligand
sequence G
description BINDING SITE FOR RESIDUE SYD B 801
source : AC3

3) chain B
residue 185
type
ligand
sequence S
description BINDING SITE FOR RESIDUE SYD B 801
source : AC3

4) chain B
residue 208
type
ligand
sequence H
description BINDING SITE FOR RESIDUE SYD B 801
source : AC3

5) chain B
residue 210
type
ligand
sequence N
description BINDING SITE FOR RESIDUE SYD B 801
source : AC3

6) chain B
residue 211
type
ligand
sequence W
description BINDING SITE FOR RESIDUE SYD B 801
source : AC3

7) chain B
residue 213
type
ligand
sequence M
description BINDING SITE FOR RESIDUE SYD B 801
source : AC3

8) chain B
residue 221
type
ligand
sequence S
description BINDING SITE FOR RESIDUE SYD B 801
source : AC3

9) chain B
residue 226
type
ligand
sequence N
description BINDING SITE FOR RESIDUE SYD B 801
source : AC3

10) chain B
residue 227
type
ligand
sequence K
description BINDING SITE FOR RESIDUE SYD B 801
source : AC3

11) chain B
residue 253
type
ligand
sequence S
description BINDING SITE FOR RESIDUE SYD B 801
source : AC3

12) chain B
residue 7
type
ligand
sequence G
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

13) chain B
residue 9
type
ligand
sequence T
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

14) chain B
residue 10
type
ligand
sequence G
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

15) chain B
residue 11
type
ligand
sequence S
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

16) chain B
residue 12
type
ligand
sequence I
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

17) chain B
residue 34
type
ligand
sequence A
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

18) chain B
residue 35
type
ligand
sequence G
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

19) chain B
residue 36
type
ligand
sequence K
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

20) chain B
residue 37
type
ligand
sequence N
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

21) chain B
residue 56
type
ligand
sequence D
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

22) chain B
residue 99
type
ligand
sequence A
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

23) chain B
residue 100
type
ligand
sequence I
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

24) chain B
residue 101
type
ligand
sequence V
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

25) chain B
residue 104
type
ligand
sequence A
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

26) chain B
residue 122
type
ligand
sequence A
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

27) chain B
residue 123
type
ligand
sequence N
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

28) chain B
residue 124
type
ligand
sequence K
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

29) chain B
residue 149
type
ligand
sequence D
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

30) chain B
residue 275
type
ligand
sequence M
description BINDING SITE FOR RESIDUE NDP B 410
source : AC4

31) chain B
residue 160
type METAL
ligand
sequence P
description Divalent metal cation
source Swiss-Prot : SWS_FT_FI4

32) chain B
residue 162
type METAL
ligand
sequence P
description Divalent metal cation
source Swiss-Prot : SWS_FT_FI4

33) chain B
residue 241
type METAL
ligand
sequence S
description Divalent metal cation
source Swiss-Prot : SWS_FT_FI4

34) chain B
residue 135
type BINDING
ligand
sequence M
description Substrate.
source Swiss-Prot : SWS_FT_FI5

35) chain B
residue 162
type BINDING
ligand
sequence P
description Substrate.
source Swiss-Prot : SWS_FT_FI5

36) chain B
residue 196
type BINDING
ligand
sequence D
description Substrate.
source Swiss-Prot : SWS_FT_FI5

37) chain B
residue 219
type BINDING
ligand
sequence V
description Substrate.
source Swiss-Prot : SWS_FT_FI5

38) chain B
residue 241
type BINDING
ligand
sequence S
description Substrate.
source Swiss-Prot : SWS_FT_FI5

39) chain B
residue 17-46
type NP_BIND
ligand
sequence LDVVRHNPEHFRVVALVAGKNVTRMVEQCL
description NADP.
source Swiss-Prot : SWS_FT_FI6

40) chain B
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_B_410

41) chain B
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_B_410

42) chain B
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_B_410

43) chain B
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_B_410

44) chain B
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_B_410

45) chain B
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_B_410

46) chain B
residue 148-149
type binding
ligand NDP: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence VD
description NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NDP_3anm_B_410

47) chain B
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_B_410

48) chain B
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_B_801

49) chain B
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_B_801

50) chain B
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_B_801

51) chain B
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_B_801

52) chain B
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_B_801

53) chain B
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_B_801

54) chain B
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_B_801

55) chain B
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_B_801

56) chain B
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_B_801

57) chain B
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_B_801


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