eF-site ID 4crb-A
PDB Code 4crb
Chain A

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Title Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
Classification HYDROLASE
Compound COAGULATION FACTOR XI
Source Homo sapiens (Human) (FA11_HUMAN)
Sequence A:  IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWIL
TAAHCFYGVESPKILRVYSGILNQAEIAEDTSFFGVQEII
IHDQYKMAESGYDIALLKLETTVNYADSQRPISLPSKGDR
NVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQK
RYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
Description (1)  COAGULATION FACTOR XI (E.C.3.4.21.27)


Functional site

1) chain A
residue 37
type
ligand
sequence S
description BINDING SITE FOR RESIDUE GOL A 1483
source : AC1

2) chain A
residue 57
type
ligand
sequence H
description BINDING SITE FOR RESIDUE GOL A 1484
source : AC2

3) chain A
residue 214
type
ligand
sequence S
description BINDING SITE FOR RESIDUE GOL A 1484
source : AC2

4) chain A
residue 215
type
ligand
sequence W
description BINDING SITE FOR RESIDUE GOL A 1484
source : AC2

5) chain A
residue 38
type
ligand
sequence H
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

6) chain A
residue 39
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

7) chain A
residue 57
type
ligand
sequence H
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

8) chain A
residue 143
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

9) chain A
residue 151
type
ligand
sequence I
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

10) chain A
residue 189
type
ligand
sequence D
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

11) chain A
residue 190
type
ligand
sequence A
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

12) chain A
residue 191
type
ligand
sequence C
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

13) chain A
residue 192
type
ligand
sequence K
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

14) chain A
residue 193
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

15) chain A
residue 194
type
ligand
sequence D
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

16) chain A
residue 195
type
ligand
sequence S
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

17) chain A
residue 213
type
ligand
sequence T
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

18) chain A
residue 215
type
ligand
sequence W
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

19) chain A
residue 216
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

20) chain A
residue 218
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

21) chain A
residue 219
type
ligand
sequence C
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

22) chain A
residue 226
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

23) chain A
residue 227
type
ligand
sequence V
description BINDING SITE FOR RESIDUE 7P0 A 1485
source : AC3

24) chain A
residue 20
type
ligand
sequence T
description BINDING SITE FOR RESIDUE SO4 A 1486
source : AC4

25) chain A
residue 21
type
ligand
sequence A
description BINDING SITE FOR RESIDUE SO4 A 1486
source : AC4

26) chain A
residue 48
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE SO4 A 1486
source : AC4

27) chain A
residue 86
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE SO4 A 1486
source : AC4

28) chain A
residue 144
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1486
source : AC4

29) chain A
residue 202
type
ligand
sequence K
description BINDING SITE FOR RESIDUE SO4 A 1487
source : AC5

30) chain A
residue 203
type
ligand
sequence W
description BINDING SITE FOR RESIDUE SO4 A 1487
source : AC5

31) chain A
residue 127
type
ligand
sequence K
description BINDING SITE FOR RESIDUE SO4 A 1488
source : AC6

32) chain A
residue 127
type
ligand
sequence K
description BINDING SITE FOR RESIDUE SO4 A 1488
source : AC6

33) chain A
residue 127
type
ligand
sequence K
description BINDING SITE FOR RESIDUE SO4 A 1488
source : AC6

34) chain A
residue 130
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1488
source : AC6

35) chain A
residue 130
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1488
source : AC6

36) chain A
residue 130
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1488
source : AC6

37) chain A
residue 184
type
ligand
sequence G
description BINDING SITE FOR RESIDUE SO4 A 1489
source : AC7

38) chain A
residue 185
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1489
source : AC7

39) chain A
residue 186
type
ligand
sequence E
description BINDING SITE FOR RESIDUE SO4 A 1489
source : AC7

40) chain A
residue 44
type ACT_SITE
ligand
sequence I
description Charge relay system.
source Swiss-Prot : SWS_FT_FI1

41) chain A
residue 93
type ACT_SITE
ligand
sequence Q
description Charge relay system.
source Swiss-Prot : SWS_FT_FI1

42) chain A
residue 188
type ACT_SITE
ligand
sequence G
description Charge relay system.
source Swiss-Prot : SWS_FT_FI1

43) chain A
residue 35
type binding
ligand GOL: GLYCEROL
sequence T
description GLYCEROL binding site
source pdb_hetatom : GOL_4crb_A_1483

44) chain A
residue 37-39
type binding
ligand GOL: GLYCEROL
sequence SPTQRHL
description GLYCEROL binding site
source pdb_hetatom : GOL_4crb_A_1483

45) chain A
residue 37-40
type binding
ligand 7P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
sequence SPTQRHLC
description N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE binding site
source pdb_hetatom : 7P0_4crb_A_1485

46) chain A
residue 57-58
type binding
ligand 7P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
sequence HC
description N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE binding site
source pdb_hetatom : 7P0_4crb_A_1485

47) chain A
residue 143
type binding
ligand 7P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
sequence Y
description N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE binding site
source pdb_hetatom : 7P0_4crb_A_1485

48) chain A
residue 146
type binding
ligand 7P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
sequence L
description N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE binding site
source pdb_hetatom : 7P0_4crb_A_1485

49) chain A
residue 151
type binding
ligand 7P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
sequence I
description N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE binding site
source pdb_hetatom : 7P0_4crb_A_1485

50) chain A
residue 189-195
type binding
ligand 7P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
sequence DACKGDS
description N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE binding site
source pdb_hetatom : 7P0_4crb_A_1485

51) chain A
residue 213-219
type binding
ligand 7P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
sequence TSWGEGC
description N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE binding site
source pdb_hetatom : 7P0_4crb_A_1485

52) chain A
residue 226-228
type binding
ligand 7P0: N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE
sequence GVY
description N-[(1S)-1-BENZYL-2-[2-[5-CHLORO-2-(TETRAZOL-1-YL)PHENYL]ETHYLAMINO]-2-OXO-ETHYL]-4-HYDROXY-2-OXO-1H-QUINOLINE-6-CARBOXAMIDE binding site
source pdb_hetatom : 7P0_4crb_A_1485

53) chain A
residue 57
type binding
ligand GOL: GLYCEROL
sequence H
description GLYCEROL binding site
source pdb_hetatom : GOL_4crb_A_1484

54) chain A
residue 97
type binding
ligand GOL: GLYCEROL
sequence A
description GLYCEROL binding site
source pdb_hetatom : GOL_4crb_A_1484

55) chain A
residue 214-216
type binding
ligand GOL: GLYCEROL
sequence SWG
description GLYCEROL binding site
source pdb_hetatom : GOL_4crb_A_1484


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