FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2025-04-23

All entries: 37539

Number of unique PDB entries: 7791

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FMODB ID: 14N3Z

Calculation Name: 4ITF-A-Xray349

Preferred Name: Vitamin D receptor

Target Type: SINGLE PROTEIN

Ligand Name: (1r,2s,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1,2,3,4-tetrazol-1-yl)ethyl]cyclohexane-1,3-diol

ligand 3-letter code: TFY

PDB ID: 4ITF

Chain ID: A

ChEMBL ID: CHEMBL1977

UniProt ID: P11473

Base Structure: X-ray

Registration Date: 2022-12-06

Reference:

DOI:

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization AMBER15:AMBER14SB
Restraint OptAll
Protonation PROPKA. Histidines numbered 139, 229, 305, 330, 397 were assigned the protonation state of Hid.
Complement SWISS Model
Water A solvent water shell is added around 8 angstrom of the VDR. After energy minimization, remove the outer water molecules so that there are 1660 water molecules.
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 1916
LigandResidueName TFY
LigandFragmentNumber 256
LigandCharge TFY=0
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12095726.654844
FMO2-HF: Nuclear repulsion 11865070.70298
FMO2-HF: Total energy -230655.951864
FMO2-MP2: Total energy -231283.070955


3D Structure
Snapshot
 
Ligand structure

TFY

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-162.259-123.460134.344-46.276-126.8690.059


Interactive mode: IFIE and PIEDA for fragment #256(:424:TFY)


Summations of interaction energy for fragment #256(:424:TFY)
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-162.259-123.46134.344-46.276-126.869-0.059
Interaction energy analysis for fragmet #256(:424:TFY)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.056
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
frag_NumFragment number. ChainChain species. Res #Residue number. RES3-letter code of amino acid residue, ligand and solvent molecule. FCHARGEFormal charge [e]. q_MullikenFragment charge evaluated by Mulliken charge [e]. q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. DISTDistance from Ligand [Å]. TotalIFIE at MP2 level [kcal/mol]. ESElectro static interaction energy by PIEDA [kcal/mol]. EXExchange-repulsion energy by PIEDA [kcal/mol]. CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. DI(MP2)Dispersion energy by PIEDA [kcal/mol]. q(I=>J)Charge transfer value from I to J fragmens [e].
25142THR0-0.045-0.0215.5460.1670.277-0.001-0.011-0.0980.000
26143TYR00.0150.0192.4503.7778.1714.824-2.868-6.3510.006
27144ASP-1-0.681-0.7812.035-4.660-9.74610.227-1.351-3.7900.014
28145PRO0-0.0200.0073.718-4.449-4.0720.0220.324-0.7230.000
30147TYR0-0.018-0.0122.617-2.960-1.4920.192-0.380-1.280-0.002
31148SER0-0.0190.0085.050-0.672-0.602-0.001-0.003-0.0660.000
33150PHE00.022-0.0042.154-5.462-4.2866.245-1.900-5.521-0.014
36153PHE0-0.0660.0102.718-0.7680.0680.124-0.159-0.800-0.001
59227LEU0-0.0160.0032.363-1.165-0.9401.179-0.176-1.2280.000
62230LEU00.022-0.0042.263-2.817-1.1861.661-0.384-2.9070.001
63231ALA00.0070.0143.315-1.595-0.8150.023-0.140-0.6640.000
64232ASP-1-0.704-0.8054.069-2.165-2.0310.001-0.013-0.1210.000
65233LEU0-0.0060.0232.180-4.410-1.9716.398-1.447-7.3890.004
66234VAL0-0.0180.0082.153-6.792-4.0433.506-1.305-4.950-0.005
67235SER00.020-0.0014.4281.6051.8060.000-0.011-0.1890.000
68236TYR0-0.023-0.0472.562-0.5551.5492.120-0.909-3.3150.001
69237SER0-0.012-0.0251.750-11.799-15.43415.284-5.509-6.140-0.048
70238ILE00.0000.0113.7693.0973.6570.008-0.201-0.367-0.001
72240LYS10.8130.9112.564-8.238-7.4401.538-0.401-1.9360.004
100268ILE00.0130.0112.204-1.010-0.1471.742-0.397-2.208-0.001
101269GLU-1-0.670-0.7854.6801.1601.348-0.001-0.005-0.1820.000
103271ILE0-0.016-0.0042.294-1.4390.6953.764-1.095-4.8030.006
104272MET0-0.0150.0032.424-1.9320.7532.872-1.042-4.5160.000
105273LEU00.0160.0193.616-0.401-0.2660.0070.100-0.2410.000
106274ARG10.8390.8842.044-38.802-36.75512.908-5.219-9.7360.053
107275SER0-0.069-0.0172.326-5.938-2.1917.831-4.365-7.2140.022
108276ASN00.0180.0063.225-4.924-5.2020.0541.237-1.0140.002
109277GLU-1-0.683-0.7484.7932.4132.595-0.001-0.010-0.1720.000
110278SER00.0210.0361.831-11.188-13.82911.013-4.278-4.095-0.036
111279PHE00.0020.0053.685-0.1610.1740.000-0.014-0.3210.000
118286TRP00.011-0.0092.693-8.967-2.4613.890-2.054-8.343-0.018
119287THR0-0.0020.0184.940-0.733-0.571-0.001-0.006-0.1540.000
120288CYS0-0.0330.0113.023-2.641-2.4102.309-0.521-2.019-0.003
127295TYR0-0.030-0.0282.364-2.929-0.0211.429-0.744-3.594-0.002
128296ARG10.8510.9074.6812.6992.887-0.001-0.006-0.1810.000
131299ASP-1-0.744-0.8424.324-4.893-4.740-0.001-0.009-0.1430.000
132300VAL0-0.008-0.0152.392-1.958-0.9333.418-0.577-3.8660.000
133301THR0-0.010-0.0354.617-0.521-0.3690.000-0.012-0.1400.000
135303ALA0-0.025-0.0083.888-0.0530.1470.001-0.022-0.1780.000
136304GLY00.041-0.0054.540-0.721-0.594-0.001-0.008-0.1190.000
137305HIS0-0.0400.0031.847-17.073-21.19317.742-5.763-7.858-0.046
141309LEU0-0.0020.0342.354-0.158-0.2512.188-0.265-1.8300.001
142310ILE00.002-0.0023.555-0.3980.0950.006-0.057-0.4420.000
143311GLU-1-0.670-0.7165.108-1.689-1.645-0.001-0.001-0.0420.000
145313LEU00.0000.0112.317-1.876-0.3972.568-0.559-3.4890.000
149317GLN0-0.021-0.0064.0740.4470.6590.000-0.016-0.1950.000
229397HIS0-0.012-0.0102.518-3.816-0.2711.423-1.441-3.5280.001
230398SER0-0.042-0.0134.9060.8871.010-0.001-0.004-0.1180.000
233401TYR00.013-0.0042.415-4.790-3.0842.688-1.088-3.3060.003
234402ARG10.7880.9034.550-1.779-1.6650.000-0.022-0.0920.000
236404LEU00.0080.0132.667-1.181-0.0711.015-0.552-1.5720.000
246414LEU00.0090.0122.495-1.453-0.7490.826-0.217-1.313-0.001
250418VAL00.0370.0162.570-0.1750.1290.948-0.186-1.0660.000
254422PHE00.0730.0332.525-0.7950.0030.360-0.214-0.9440.001
1118ASP-1-0.657-0.79338.0600.2750.2750.0000.0000.0000.000
2119SER0-0.0580.00534.209-0.001-0.0010.0000.0000.0000.000
3120LEU0-0.0260.01734.1340.0060.0060.0000.0000.0000.000
4121ARG10.8050.88929.318-0.498-0.4980.0000.0000.0000.000
5122PRO0-0.0160.01129.593-0.003-0.0030.0000.0000.0000.000
6123LYS10.8410.89229.945-0.493-0.4930.0000.0000.0000.000
7124LEU0-0.034-0.01324.4880.0080.0080.0000.0000.0000.000
8125SER0-0.021-0.00328.158-0.004-0.0040.0000.0000.0000.000
9126GLU-1-0.691-0.73027.3690.8290.8290.0000.0000.0000.000
10127GLU-1-0.671-0.71925.8351.0511.0510.0000.0000.0000.000
11128GLN00.0570.03724.2620.0920.0920.0000.0000.0000.000
12129GLN00.0250.02622.8110.0880.0880.0000.0000.0000.000
13130ARG10.8610.92421.739-1.048-1.0480.0000.0000.0000.000
14131ILE0-0.007-0.00619.8980.1780.1780.0000.0000.0000.000
15132ILE00.001-0.00118.2760.2420.2420.0000.0000.0000.000
16133ALA0-0.0150.00316.9570.2670.2670.0000.0000.0000.000
17134ILE00.0100.01516.3750.2430.2430.0000.0000.0000.000
18135LEU00.0160.00513.9270.3610.3610.0000.0000.0000.000
19136LEU0-0.052-0.02312.2840.6260.6260.0000.0000.0000.000
20137ASP-1-0.749-0.79411.6313.4583.4580.0000.0000.0000.000
21138ALA00.0440.01510.8690.4420.4420.0000.0000.0000.000
22139HIS00.0230.0407.3541.7491.7490.0000.0000.0000.000
23140HIS10.8060.8836.851-1.773-1.7730.0000.0000.0000.000
24141LYS10.8120.9308.226-2.520-2.5200.0000.0000.0000.000
29146THR0-0.023-0.0186.074-1.899-1.8990.0000.0000.0000.000
32149ASP-1-0.699-0.7555.5861.8461.8460.0000.0000.0000.000
34151CYS0-0.0430.0256.3930.1610.1610.0000.0000.0000.000
35152GLN00.0390.0487.8520.2730.2730.0000.0000.0000.000
37154ARG10.7870.9007.5292.7102.7100.0000.0000.0000.000
38155PRO00.0000.02211.087-0.615-0.6150.0000.0000.0000.000
39156PRO00.0210.0358.7930.0010.0010.0000.0000.0000.000
40157VAL0-0.0170.00410.4730.4280.4280.0000.0000.0000.000
41158ARG10.7880.8906.5484.2324.2320.0000.0000.0000.000
42159VAL00.0240.04511.8040.2390.2390.0000.0000.0000.000
43160ASN0-0.0060.04214.096-0.074-0.0740.0000.0000.0000.000
44161ASP-1-0.709-0.82815.054-1.849-1.8490.0000.0000.0000.000
45162GLY00.0300.05016.598-0.109-0.1090.0000.0000.0000.000
46163GLY00.0270.01716.6100.0110.0110.0000.0000.0000.000
47164GLY00.0250.07414.172-0.059-0.0590.0000.0000.0000.000
48216SER00.0010.02114.7290.2750.2750.0000.0000.0000.000
49217VAL00.0180.01211.2500.0090.0090.0000.0000.0000.000
50218THR00.0100.01313.276-0.063-0.0630.0000.0000.0000.000
51219LEU0-0.0150.00515.2660.0050.0050.0000.0000.0000.000
52220GLU-1-0.758-0.85110.981-2.484-2.4840.0000.0000.0000.000
53221LEU00.0160.0099.123-0.257-0.2570.0000.0000.0000.000
54222SER0-0.0350.00911.3280.0820.0820.0000.0000.0000.000
55223GLN0-0.0150.03213.064-0.001-0.0010.0000.0000.0000.000
56224LEU0-0.033-0.0096.806-0.008-0.0080.0000.0000.0000.000
57225SER00.0410.0018.924-0.191-0.1910.0000.0000.0000.000
58226MET0-0.0200.0195.9150.1590.1590.0000.0000.0000.000
60228PRO00.0070.0055.248-0.289-0.2890.0000.0000.0000.000
61229HIS00.0130.0396.144-1.052-1.0520.0000.0000.0000.000
71239GLN00.0110.0447.2351.2961.2960.0000.0000.0000.000
73241VAL0-0.009-0.0085.511-0.036-0.0360.0000.0000.0000.000
74242ILE00.000-0.0038.136-0.524-0.5240.0000.0000.0000.000
75243GLY00.0100.0139.838-0.336-0.3360.0000.0000.0000.000
76244PHE00.009-0.0168.612-0.508-0.5080.0000.0000.0000.000
77245ALA00.004-0.01110.566-0.512-0.5120.0000.0000.0000.000
78246LYS10.7990.90813.560-2.194-2.1940.0000.0000.0000.000
79247MET0-0.0070.04410.112-0.055-0.0550.0000.0000.0000.000
80248ILE00.0210.03513.764-0.186-0.1860.0000.0000.0000.000
81249PRO00.0040.01116.628-0.208-0.2080.0000.0000.0000.000
82250GLY00.0530.03720.143-0.087-0.0870.0000.0000.0000.000
83251PHE0-0.0090.00016.594-0.104-0.1040.0000.0000.0000.000
84252ARG10.8080.88618.520-1.510-1.5100.0000.0000.0000.000
85253ASP-1-0.686-0.73621.7731.0381.0380.0000.0000.0000.000
86254LEU0-0.0150.03720.739-0.117-0.1170.0000.0000.0000.000
87255THR0-0.022-0.02723.7170.0200.0200.0000.0000.0000.000
88256SER00.0190.00622.1080.0560.0560.0000.0000.0000.000
89257GLU-1-0.723-0.72819.9020.6970.6970.0000.0000.0000.000
90258ASP-1-0.754-0.86318.7840.9190.9190.0000.0000.0000.000
91259GLN0-0.034-0.02518.3910.1840.1840.0000.0000.0000.000
92260ILE00.0120.00714.4660.1610.1610.0000.0000.0000.000
93261VAL0-0.031-0.00814.1700.0450.0450.0000.0000.0000.000
94262LEU00.0050.03214.2080.0230.0230.0000.0000.0000.000
95263LEU0-0.0100.02811.6180.1450.1450.0000.0000.0000.000
96264LYS10.7730.8879.738-0.799-0.7990.0000.0000.0000.000
97265SER0-0.039-0.0389.1910.0600.0600.0000.0000.0000.000
98266SER0-0.013-0.03910.8790.0410.0410.0000.0000.0000.000
99267ALA00.0370.0158.1820.1730.1730.0000.0000.0000.000
102270VAL00.0260.0076.7300.2060.2060.0000.0000.0000.000
112280THR0-0.007-0.0066.1491.0821.0820.0000.0000.0000.000
113281MET00.0690.0589.698-0.115-0.1150.0000.0000.0000.000
114282ASP-1-0.700-0.73312.538-1.165-1.1650.0000.0000.0000.000
115283ASP-1-0.699-0.72611.077-2.642-2.6420.0000.0000.0000.000
116284MET0-0.0600.0389.532-0.206-0.2060.0000.0000.0000.000
117285SER00.003-0.0156.418-0.446-0.4460.0000.0000.0000.000
121289GLY00.0440.0215.6190.5210.5210.0000.0000.0000.000
122290ASN00.0410.0559.1200.7010.7010.0000.0000.0000.000
123291GLN00.0340.0309.771-0.732-0.7320.0000.0000.0000.000
124292ASP-1-0.698-0.75510.710-2.826-2.8260.0000.0000.0000.000
125293TYR0-0.020-0.0195.793-0.231-0.2310.0000.0000.0000.000
126294LYS10.8270.9105.9891.7431.7430.0000.0000.0000.000
129297VAL0-0.009-0.0055.202-0.450-0.4500.0000.0000.0000.000
130298SER00.006-0.0016.559-0.254-0.2540.0000.0000.0000.000
134302LYS10.7200.8658.2762.7392.7390.0000.0000.0000.000
138306SER0-0.003-0.0375.7710.3800.3800.0000.0000.0000.000
139307LEU0-0.008-0.0086.801-0.035-0.0350.0000.0000.0000.000
140308GLU-1-0.729-0.7498.441-1.243-1.2430.0000.0000.0000.000
144312PRO0-0.020-0.0028.1340.0710.0710.0000.0000.0000.000
146314ILE00.001-0.0016.2780.0990.0990.0000.0000.0000.000
147315LYS10.8250.9088.1661.2191.2190.0000.0000.0000.000
148316PHE0-0.016-0.0016.3930.2020.2020.0000.0000.0000.000
150318VAL00.0170.0008.4040.2100.2100.0000.0000.0000.000
151319GLY00.0140.00512.0800.1540.1540.0000.0000.0000.000
152320LEU0-0.023-0.0148.6280.1720.1720.0000.0000.0000.000
153321LYS10.8000.9028.4350.9660.9660.0000.0000.0000.000
154322LYS10.8110.91212.8740.3240.3240.0000.0000.0000.000
155323LEU0-0.0060.02114.8980.0470.0470.0000.0000.0000.000
156324ASN0-0.055-0.00214.8820.0730.0730.0000.0000.0000.000
157325LEU00.0120.02812.6060.0720.0720.0000.0000.0000.000
158326HIS10.8520.92513.891-1.023-1.0230.0000.0000.0000.000
159327GLU-1-0.679-0.75410.7243.7853.7850.0000.0000.0000.000
160328GLU-1-0.693-0.79713.3532.1312.1310.0000.0000.0000.000
161329GLU-1-0.766-0.86815.9041.1571.1570.0000.0000.0000.000
162330HIS00.0420.0237.1370.5890.5890.0000.0000.0000.000
163331VAL0-0.021-0.01010.7030.2520.2520.0000.0000.0000.000
164332LEU00.004-0.00212.483-0.058-0.0580.0000.0000.0000.000
165333LEU0-0.0020.00712.650-0.122-0.1220.0000.0000.0000.000
166334MET0-0.029-0.0067.9320.4050.4050.0000.0000.0000.000
167335ALA00.0230.01511.601-0.147-0.1470.0000.0000.0000.000
168336ILE0-0.008-0.00214.558-0.210-0.2100.0000.0000.0000.000
169337CYS0-0.0320.00911.639-0.150-0.1500.0000.0000.0000.000
170338ILE00.0420.01810.495-0.171-0.1710.0000.0000.0000.000
171339VAL0-0.039-0.01614.263-0.209-0.2090.0000.0000.0000.000
172340SER0-0.009-0.00116.688-0.166-0.1660.0000.0000.0000.000
173341PRO0-0.014-0.01218.620-0.007-0.0070.0000.0000.0000.000
174342ASP-1-0.768-0.78618.8560.8070.8070.0000.0000.0000.000
175343ARG10.7910.87712.317-1.427-1.4270.0000.0000.0000.000
176344PRO0-0.0010.00114.120-0.050-0.0500.0000.0000.0000.000
177345GLY00.008-0.00516.7250.0700.0700.0000.0000.0000.000
178346VAL0-0.0350.01518.603-0.025-0.0250.0000.0000.0000.000
179347GLN00.1130.09620.643-0.108-0.1080.0000.0000.0000.000
180348ASP-1-0.699-0.76024.2130.6770.6770.0000.0000.0000.000
181349ALA00.0450.02124.1230.0530.0530.0000.0000.0000.000
182350ALA00.0420.03825.0850.0340.0340.0000.0000.0000.000
183351LEU0-0.038-0.00425.3620.0210.0210.0000.0000.0000.000
184352ILE0-0.0050.00720.9850.0630.0630.0000.0000.0000.000
185353GLU-1-0.709-0.74422.9490.7560.7560.0000.0000.0000.000
186354ALA0-0.0100.01225.0620.0150.0150.0000.0000.0000.000
187355ILE00.0090.00620.6080.0350.0350.0000.0000.0000.000
188356GLN00.0050.01018.618-0.033-0.0330.0000.0000.0000.000
189357ASP-1-0.729-0.73721.9120.7970.7970.0000.0000.0000.000
190358ARG10.8470.92723.103-1.188-1.1880.0000.0000.0000.000
191359LEU0-0.0180.00517.9010.0430.0430.0000.0000.0000.000
192360SER00.020-0.00721.2610.0260.0260.0000.0000.0000.000
193361ASN00.0210.02922.259-0.054-0.0540.0000.0000.0000.000
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