Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T72881 Target Info
Target Name Leukotriene C4 synthase (LTC4S)
Synonyms Leukotriene-C(4)Leukotriene C4 synthase synthase; Leukotriene-C(4) synthase; LTC4 synthase
Target Type Patented-recorded Target
Gene Name LTC4S
Biochemical Class Carbon-sulfur lyase
UniProt ID
LTC4S_HUMAN
Ligand General Information  Top
Ligand Name S-hexylglutathione Ligand Info
Canonical SMILES CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
InChI 1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1
InChIKey HXJDWCWJDCOHDG-RYUDHWBXSA-N
PubChem Compound ID 97536
Drug Binding Sites of Target  Top
PDB ID: 4JRZ      Human LTC4 synthase in complex with product analogs - implications for enzyme catalysis
Method X-ray diffraction Resolution 2.40 Å Mutation No [1]
PDB Sequence
MHHHHHHKDE
4
VALLAAVTLL
14
GVLLQAYFSL
24
QVISARRAFR
34
VSPPLTTGPP
44

EFERVYRAQV
54
NCSEYFPLFL
64
ATLWVAGIFF
74
HEGAAALCGL
84
VYLFARLRYF
94

QGYARSAQLR
104
LAPLYASARA
114
LFLLVALAAL
124
GLLAHFLPAA
134
LRAALLGRLR
144

TLLPWA
Residue
Distance (Å)
ARG51
3.902
ASN55
3.234
GLU58
2.876
TYR59
3.174
TYR93
2.663
TYR97
4.782
Residue
Distance (Å)
ARG104
2.718
LEU108
3.261
ALA112
3.595
LEU115
4.312
PHE116
3.649
PDB ID: 4JC7      Human LTC4 synthase in complex with product analogs - implications for enzyme catalysis
Method X-ray diffraction Resolution 2.70 Å Mutation Yes [1]
PDB Sequence
HHHHHHKDEV
5
ALLAAVTLLG
15
VLLQAYFSLQ
25
VISARRAFRV
35
SPPLTTGPPE
45

FERVYRAQVN
55
CSEYFPLFLA
65
TLWVAGIFFH
75
EGAAALCGLV
85
YLFARLRYFQ
95

GYARSAQLRL
105
APLYASARAL
115
ALLVALAALG
125
LLAHFLPAAL
135
RAALLGRLRT
145

LLPWA
Residue
Distance (Å)
ASN55
3.104
GLU58
2.947
TYR59
3.283
ARG90
4.675
TYR93
2.622
TYR97
4.900
Residue
Distance (Å)
ARG104
3.030
LEU108
3.135
ALA112
3.247
LEU115
4.072
ALA116
3.414
PDB ID: 4JCZ      Human LTC4 synthase in complex with product analogs - implications for enzyme catalysis
Method X-ray diffraction Resolution 2.75 Å Mutation No [1]
PDB Sequence
HHKDEVALLA
9
AVTLLGVLLQ
19
AYFSLQVISA
29
RRAFRVSPPL
39
TTGPPEFERV
49

YRAQVNCSEY
59
FPLFLATLWV
69
AGIFFHEGAA
79
ALCGLVYLFA
89
RLRYFQGYAR
99

SAQLRLAPLY
109
ASARALWLLV
119
ALAALGLLAH
129
FLPAALRAAL
139
LGRLRTL
Residue
Distance (Å)
ASN55
3.047
GLU58
3.043
TYR59
3.081
LEU62
4.925
ARG90
4.885
TYR93
2.975
Residue
Distance (Å)
ARG104
3.205
LEU108
3.398
ALA112
4.215
LEU115
3.722
TRP116
3.339
VAL119
4.278
References  Top
REF 1 Crystal structures of leukotriene C4 synthase in complex with product analogs: implications for the enzyme mechanism. J Biol Chem. 2014 Feb 21;289(8):5199-207.

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