eF-site ID 4cre-A
PDB Code 4cre
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
IHDQYKMAESGYDIALLKLETTVNYADSQRPISLPSKGER
NVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQK
RYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
Description (1)  COAGULATION FACTOR XI (E.C.3.4.21.27)


Functional site

1) chain A
residue 189
type
sequence D
description BINDING SITE FOR RESIDUE MVN A 1476
source : AC1

2) chain A
residue 190
type
sequence A
description BINDING SITE FOR RESIDUE MVN A 1476
source : AC1

3) chain A
residue 195
type
sequence S
description BINDING SITE FOR RESIDUE MVN A 1476
source : AC1

4) chain A
residue 214
type
sequence S
description BINDING SITE FOR RESIDUE MVN A 1476
source : AC1

5) chain A
residue 215
type
sequence W
description BINDING SITE FOR RESIDUE MVN A 1476
source : AC1

6) chain A
residue 216
type
sequence G
description BINDING SITE FOR RESIDUE MVN A 1476
source : AC1

7) chain A
residue 218
type
sequence G
description BINDING SITE FOR RESIDUE MVN A 1476
source : AC1

8) chain A
residue 219
type
sequence C
description BINDING SITE FOR RESIDUE MVN A 1476
source : AC1

9) chain A
residue 226
type
sequence G
description BINDING SITE FOR RESIDUE MVN A 1476
source : AC1

10) chain A
residue 227
type
sequence V
description BINDING SITE FOR RESIDUE MVN A 1476
source : AC1

11) chain A
residue 228
type
sequence Y
description BINDING SITE FOR RESIDUE MVN A 1476
source : AC1

12) chain A
residue 20
type
sequence T
description BINDING SITE FOR RESIDUE SO4 A 1477
source : AC2

13) chain A
residue 21
type
sequence A
description BINDING SITE FOR RESIDUE SO4 A 1477
source : AC2

14) chain A
residue 48
type
sequence Q
description BINDING SITE FOR RESIDUE SO4 A 1477
source : AC2

15) chain A
residue 86
type
sequence Q
description BINDING SITE FOR RESIDUE SO4 A 1477
source : AC2

16) chain A
residue 202
type
sequence K
description BINDING SITE FOR RESIDUE SO4 A 1478
source : AC3

17) chain A
residue 203
type
sequence W
description BINDING SITE FOR RESIDUE SO4 A 1478
source : AC3

18) chain A
residue 127
type
sequence K
description BINDING SITE FOR RESIDUE SO4 A 1479
source : AC4

19) chain A
residue 127
type
sequence K
description BINDING SITE FOR RESIDUE SO4 A 1479
source : AC4

20) chain A
residue 127
type
sequence K
description BINDING SITE FOR RESIDUE SO4 A 1479
source : AC4

21) chain A
residue 130
type
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1479
source : AC4

22) chain A
residue 130
type
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1479
source : AC4

23) chain A
residue 130
type
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1479
source : AC4

24) chain A
residue 91
type
sequence H
description BINDING SITE FOR RESIDUE SO4 A 1480
source : AC5

25) chain A
residue 237
type
sequence W
description BINDING SITE FOR RESIDUE SO4 A 1480
source : AC5

26) chain A
residue 57
type
sequence H
description BINDING SITE FOR RESIDUE SO4 A 1481
source : AC6

27) chain A
residue 192
type
sequence K
description BINDING SITE FOR RESIDUE SO4 A 1481
source : AC6

28) chain A
residue 193
type
sequence G
description BINDING SITE FOR RESIDUE SO4 A 1481
source : AC6

29) chain A
residue 195
type
sequence S
description BINDING SITE FOR RESIDUE SO4 A 1481
source : AC6

30) chain A
residue 113
type
sequence N
description BINDING SITE FOR RESIDUE SO4 A 1482
source : AC7

31) chain A
residue 143
type
sequence Y
description BINDING SITE FOR RESIDUE SO4 A 1482
source : AC7

32) chain A
residue 147
type
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1482
source : AC7

33) chain A
residue 149
type
sequence K
description BINDING SITE FOR RESIDUE SO4 A 1482
source : AC7

34) chain A
residue 192
type
sequence K
description BINDING SITE FOR RESIDUE SO4 A 1482
source : AC7

35) chain A
residue 184
type
sequence G
description BINDING SITE FOR RESIDUE SO4 A 1483
source : AC8

36) chain A
residue 185
type
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1483
source : AC8

37) chain A
residue 186
type
sequence E
description BINDING SITE FOR RESIDUE SO4 A 1483
source : AC8

38) chain A
residue 83
type
sequence F
description BINDING SITE FOR RESIDUE SO4 A 1484
source : AC9

39) chain A
residue 113
type
sequence N
description BINDING SITE FOR RESIDUE SO4 A 1484
source : AC9

40) chain A
residue 118
type
sequence Q
description BINDING SITE FOR RESIDUE SO4 A 1484
source : AC9

41) chain A
residue 147
type
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1484
source : AC9

42) chain A
residue 53-58
type prosite
sequence LTAAHC
description TRYPSIN_HIS Serine proteases, trypsin family, histidine active site. LTAAHC
source prosite : PS00134

43) chain A
residue 189-198
type prosite
sequence DACKGDSGGP
description TRYPSIN_SER Serine proteases, trypsin family, serine active site. DAckGDSGGPLS
source prosite : PS00135

44) chain A
residue 57
type ACT_SITE
sequence H
description Charge relay system
source Swiss-Prot : SWS_FT_FI1

45) chain A
residue 102
type ACT_SITE
sequence D
description Charge relay system
source Swiss-Prot : SWS_FT_FI1

46) chain A
residue 195
type ACT_SITE
sequence S
description Charge relay system
source Swiss-Prot : SWS_FT_FI1

47) chain A
residue 170
type BINDING
sequence K
description
source Swiss-Prot : SWS_FT_FI2

48) chain A
residue 73
type CARBOHYD
sequence N
description N-linked (GlcNAc...) (complex) asparagine => ECO:0000269|PubMed:16335952, ECO:0000269|PubMed:19159218, ECO:0000269|PubMed:25092234
source Swiss-Prot : SWS_FT_FI3

49) chain A
residue 113
type CARBOHYD
sequence N
description N-linked (GlcNAc...) (complex) asparagine => ECO:0000269|PubMed:16335952, ECO:0000269|PubMed:19159218, ECO:0000269|PubMed:1998667, ECO:0000269|PubMed:25092234
source Swiss-Prot : SWS_FT_FI4


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