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 T17345 Target Info
Target Name Dihydrofolate reductase (DHFR)
Synonyms DYR; DHFRP1
Target Type Successful Target
Gene Name DHFR
Biochemical Class CH-NH donor oxidoreductase
UniProt ID
DYR_HUMAN
Ligand General Information  Top
Ligand Name (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(hydroxymethyl)amino]benzoyl]amino]pentanedioic acid Ligand Info
Canonical SMILES C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)N(CC2=CN=C3C(=N2)C(=NC(=N3)N)N)CO
InChI 1S/C20H22N8O6/c21-16-15-17(27-20(22)26-16)23-7-11(24-15)8-28(9-29)12-3-1-10(2-4-12)18(32)25-13(19(33)34)5-6-14(30)31/h1-4,7,13,29H,5-6,8-9H2,(H,25,32)(H,30,31)(H,33,34)(H4,21,22,23,26,27)/t13-/m0/s1
InChIKey KWWKVKGHDTULAH-ZDUSSCGKSA-N
PubChem Compound ID 137349387
Drug Binding Sites of Target  Top
PDB ID: 5SDB      Crystal Structure of Human DHFR complexed with NADP and N10-formyl-tetrahydrofolate
Method X-ray diffraction Resolution 1.55 Å Mutation No [1]
PDB Sequence
VGSLNCIVAV
11
SQNMGIGKNG
21
DLPWPPLRNE
31
FRYFQRMTTT
41
SSVEGKQNLV
51

IMGKKTWFSI
61
PEKNRPLKGR
71
INLVLSRELK
81
EPPQGAHFLS
91
RSLDDALKLT
101

EQPELANKVD
111
MVWIVGGSSV
121
YKEAMNHPGH
131
LKLFVTRIMQ
141
DFESDTFFPE
151

IDLEKYKLLP
161
EYPGVLSDVQ
171
EEKGIKYKFE
181
VYEKND
Residue
Distance (Å)
ILE8
3.595
VAL9
3.617
ALA10
3.517
ILE17
4.908
ASP22
4.919
LEU23
3.294
GLU31
2.755
PHE32
3.496
ARG33
4.572
TYR34
4.651
PHE35
3.287
GLN36
3.185
Residue
Distance (Å)
THR39
4.949
THR57
3.937
SER60
3.138
ILE61
3.693
PRO62
3.922
ASN65
3.088
LEU68
3.603
LYS69
4.642
ARG71
2.693
VAL116
3.272
TYR122
3.817
THR137
3.640
PDB ID: 6DAV      Crystal Structure of Human DHFR complexed with NADP and N10formyltetrahydrofolate
Method X-ray diffraction Resolution 1.55 Å Mutation No [2]
PDB Sequence
VGSLNCIVAV
11
SQNMGIGKNG
21
DLPWPPLRNE
31
FRYFQRMTTT
41
SSVEGKQNLV
51

IMGKKTWFSI
61
PEKNRPLKGR
71
INLVLSRELK
81
EPPQGAHFLS
91
RSLDDALKLT
101

EQPELANKVD
111
MVWIVGGSSV
121
YKEAMNHPGH
131
LKLFVTRIMQ
141
DFESDTFFPE
151

IDLEKYKLLP
161
EYPGVLSDVQ
171
EEKGIKYKFE
181
VYEKND
Residue
Distance (Å)
ILE8
3.595
VAL9
3.617
ALA10
3.517
ILE17
4.908
ASP22
4.919
LEU23
3.294
GLU31
2.755
PHE32
3.496
ARG33
4.572
TYR34
4.651
PHE35
3.287
GLN36
3.185
Residue
Distance (Å)
THR39
4.949
THR57
3.937
SER60
3.138
ILE61
3.693
PRO62
3.922
ASN65
3.088
LEU68
3.603
LYS69
4.642
ARG71
2.693
VAL116
3.272
TYR122
3.817
THR137
3.640
References  Top
REF 1 Crystal Structure of Human DHFR complexed with NADP and N10-formyl-tetrahydrofolate
REF 2 Crystal Structure of Human DHFR complexed with NADP and N10formyltetrahydrofolate

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