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 T98092 Target Info
Target Name HUMAN cyclophilin A (CYPA)
Synonyms PPIA; Cyclophilin A; CyPA
Gene Name PPIA
Biochemical Class Cis-trans-isomerases
UniProt ID
PPIA_HUMAN
Ligand General Information  Top
Ligand Name 1313212-89-3 Ligand Info
Canonical SMILES CCOC(=O)CNC(=O)NCC1=CC=C(C=C1)N
InChI 1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)
InChIKey UCMPTJMHPJQEED-UHFFFAOYSA-N
PubChem Compound ID 53259809
Drug Binding Sites of Target  Top
PDB ID: 6GS6      Cyclophilin A single mutant D66A in complex with an inhibitor.
Method X-ray diffraction Resolution 1.16 Å Mutation Yes [1]
PDB Sequence
MVNPTVFFDI
10
AVDGEPLGRV
20
SFELFADKVP
30
KTAENFRALS
40
TGEKGFGYKG
50

SCFHRIIPGF
60
MCQGGAFTGG
75
KSIYGEKFED
85
ENFILKHTGP
95
GILSMANAGP
105

NTNGSQFFIC
115
TAKTEWLDGK
125
HVVFGKVKEG
135
MNIVEAMERF
145
GSRNGKTSKK
155

ITIADCGQLE
165
Residue
Distance (Å)
ARG55
3.133
PHE60
3.821
MET61
4.043
GLN63
2.949
GLY74
4.909
LYS82
3.507
MET100
4.975
ALA101
3.230
ASN102
3.112
Residue
Distance (Å)
ALA103
4.184
THR107
3.125
ASN108
4.298
GLY109
3.635
SER110
4.838
GLN111
3.833
PHE113
3.510
LEU122
4.202
HIS126
3.398
PDB ID: 3RDD      Human Cyclophilin A Complexed with an Inhibitor
Method X-ray diffraction Resolution 2.14 Å Mutation No [2]
PDB Sequence
VNPTVFFDIA
11
VDGEPLGRVS
21
FELFADKVPK
31
TAENFRALST
41
GEKGFGYKGS
51

CFHRIIPGFM
61
CQGGDFTRHN
71
GTGGKSIYGE
81
KFEDENFILK
91
HTGPGILSMA
101

NAGPNTNGSQ
111
FFICTAKTEW
121
LDGKHVVFGK
131
VKEGMNIVEA
141
MERFGSRNGK
151

TSKKITIADC
161
GQLE
Residue
Distance (Å)
ARG55
3.233
PHE60
3.662
MET61
4.173
GLN63
3.138
GLY72
2.846
THR73
4.454
GLY74
4.127
ALA101
3.076
ASN102
2.980
Residue
Distance (Å)
ALA103
3.871
THR107
3.130
ASN108
4.299
GLY109
3.690
GLN111
3.517
PHE113
3.318
LEU122
4.368
HIS126
3.358
References  Top
REF 1 Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A. doi:10.1039/C9SC04696H.
REF 2 Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities. Nat Commun. 2016 Sep 22;7:12777.

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