FMODB

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

Last updated: 2024-04-25

All entries: 37426

Number of unique PDB entries: 7782

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FMODB ID: Q1VJY

Calculation Name: 4ITE-A -Other350

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-2-yl)ethyl]cyclohexane-1,3-diol

ligand 3-letter code: TEY

PDB ID: 4ITE

Chain ID: A

ChEMBL ID: CHEMBL1977

UniProt ID: P11473

Base Structure: Edited the tetrazole ring atom of TEY (4ite ligand

Registration Date: 2022-12-06

Reference:

DOI:


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
LigandCharge MOL=0
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12104126.243756
FMO2-HF: Nuclear repulsion 11873503.118224
FMO2-HF: Total energy -230623.125532
FMO2-MP2: Total energy -231250.108526


3D Structure
Snapshot
 
Ligand structure

MOL

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.
-175.776-136.754143.774-50.152-132.6470.043


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


Summations of interaction energy for fragment #256(:424:MOL)
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.
-175.776-136.754143.774-50.152-132.647-0.043
Interaction energy analysis for fragmet #256(:424:MOL)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.031
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].
25142THR0-0.0280.0005.680-0.157-0.090-0.001-0.008-0.0590.000
26143TYR00.0290.0181.805-8.776-7.13016.695-7.123-11.219-0.036
27144ASP-1-0.692-0.7452.131-7.543-11.0417.722-0.179-4.0460.008
28145PRO0-0.029-0.0112.599-5.390-4.4171.551-0.667-1.856-0.011
29146THR0-0.039-0.0174.322-0.747-0.659-0.001-0.012-0.0760.000
30147TYR00.0350.0452.431-4.604-1.9801.295-1.140-2.778-0.004
31148SER00.0420.0415.197-0.310-0.241-0.001-0.003-0.0650.000
33150PHE00.0480.0152.092-4.640-2.2193.102-1.367-4.155-0.010
36153PHE0-0.0010.0503.676-0.3490.0610.003-0.053-0.3590.000
59227LEU0-0.043-0.0052.331-0.638-1.1862.497-0.277-1.673-0.001
60228PRO00.0130.0104.801-0.380-0.270-0.001-0.003-0.1070.000
62230LEU00.027-0.0032.344-3.041-1.0001.529-0.436-3.1340.000
63231ALA00.0140.0173.139-1.709-0.7540.043-0.204-0.7940.000
64232ASP-1-0.708-0.7814.085-1.968-1.8250.001-0.012-0.1330.000
65233LEU00.0240.0352.326-4.116-1.3244.078-1.105-5.7650.002
66234VAL0-0.0140.0112.290-6.186-3.5281.242-0.761-3.1390.001
67235SER00.0260.0144.6620.8811.038-0.001-0.006-0.1500.000
68236TYR0-0.033-0.0512.245-0.5420.2185.063-1.289-4.534-0.007
69237SER0-0.007-0.0271.859-13.257-13.86410.605-4.288-5.710-0.042
70238ILE0-0.0080.0003.7463.2863.7440.008-0.119-0.3460.000
72240LYS10.8420.9262.177-3.895-3.3151.053-0.401-1.231-0.004
73241VAL0-0.025-0.0115.3430.6710.817-0.001-0.005-0.1400.000
100268ILE00.0170.0102.248-0.784-0.1702.132-0.412-2.3330.000
101269GLU-1-0.677-0.7794.8971.3981.564-0.001-0.003-0.1630.000
103271ILE0-0.023-0.0022.249-1.5370.4234.270-1.259-4.9700.008
104272MET0-0.015-0.0032.490-1.1781.7001.904-0.923-3.8590.000
105273LEU00.0130.0193.5520.1490.2520.0070.129-0.2390.000
106274ARG10.8560.9101.955-38.847-38.51217.171-6.621-10.8850.066
107275SER0-0.027-0.0042.375-7.916-4.0046.330-3.696-6.5460.020
108276ASN0-0.008-0.0113.314-2.046-2.3070.0341.084-0.8570.002
109277GLU-1-0.674-0.7403.7031.2901.5740.000-0.035-0.2480.000
110278SER00.0190.0101.836-12.905-14.21711.121-4.839-4.9700.022
111279PHE0-0.0170.0004.127-1.752-1.3810.002-0.055-0.3190.000
118286TRP00.0250.0002.601-9.644-3.7084.530-2.016-8.449-0.013
119287THR0-0.0100.0114.724-1.363-1.160-0.001-0.011-0.1910.000
120288CYS0-0.040-0.0052.763-0.565-2.0125.298-0.883-2.968-0.003
121289GLY00.0200.0245.2830.0540.103-0.001-0.004-0.0450.000
127295TYR0-0.018-0.0442.330-3.589-0.6521.735-0.798-3.875-0.002
128296ARG10.8450.8974.5571.6531.865-0.001-0.007-0.2050.000
129297VAL00.0240.0054.993-0.633-0.501-0.001-0.002-0.1300.000
131299ASP-1-0.718-0.7974.441-3.027-2.892-0.001-0.008-0.1260.000
132300VAL0-0.002-0.0062.372-1.928-1.1303.894-0.615-4.0770.000
133301THR0-0.031-0.0404.543-0.727-0.5540.000-0.013-0.1590.000
135303ALA00.0070.0243.396-0.1160.2290.021-0.065-0.3010.000
136304GLY00.0810.0274.336-0.1770.0230.000-0.027-0.1730.000
137305HIS0-0.0280.0281.850-16.228-20.88717.767-5.431-7.676-0.042
141309LEU00.0010.0272.404-0.196-0.2822.147-0.259-1.8020.002
142310ILE0-0.001-0.0033.707-0.3040.1970.004-0.056-0.4490.000
143311GLU-1-0.679-0.7345.058-1.116-1.064-0.001-0.001-0.0510.000
145313LEU00.0160.0162.354-1.836-0.1561.822-0.475-3.0260.000
149317GLN0-0.0060.0014.2780.5210.718-0.001-0.010-0.1870.000
229397HIS0-0.025-0.0202.469-3.321-0.2532.261-1.209-4.120-0.011
233401TYR0-0.011-0.0052.485-5.414-2.7842.314-1.336-3.6080.013
234402ARG10.8030.9014.371-1.226-1.0830.001-0.034-0.1100.000
236404LEU00.0200.0122.469-1.016-0.1480.601-0.302-1.1670.000
246414LEU00.0130.0062.527-1.034-0.5610.953-0.207-1.219-0.001
250418VAL00.0150.0072.575-0.293-0.0150.953-0.191-1.0400.000
254422PHE00.0880.0493.115-0.594-0.0220.029-0.091-0.5100.000
260428WAT0-0.026-0.0374.728-1.185-1.0810.000-0.012-0.0930.000
271439WAT0-0.043-0.0434.7760.6100.6430.000-0.001-0.0320.000
1118ASP-1-0.628-0.74537.6340.2520.2520.0000.0000.0000.000
2119SER0-0.049-0.01534.0540.0040.0040.0000.0000.0000.000
3120LEU0-0.0250.00733.6190.0150.0150.0000.0000.0000.000
4121ARG10.8160.88628.672-0.382-0.3820.0000.0000.0000.000
5122PRO00.0110.04831.043-0.011-0.0110.0000.0000.0000.000
6123LYS10.8980.95229.784-0.368-0.3680.0000.0000.0000.000
7124LEU00.0210.02523.6310.0020.0020.0000.0000.0000.000
8125SER00.0090.02027.694-0.016-0.0160.0000.0000.0000.000
9126GLU-1-0.701-0.77827.4100.5500.5500.0000.0000.0000.000
10127GLU-1-0.756-0.78425.5360.7080.7080.0000.0000.0000.000
11128GLN00.0270.00524.0560.0730.0730.0000.0000.0000.000
12129GLN0-0.0030.00422.6800.0550.0550.0000.0000.0000.000
13130ARG10.8200.90221.803-0.623-0.6230.0000.0000.0000.000
14131ILE00.0100.00719.7130.1150.1150.0000.0000.0000.000
15132ILE0-0.003-0.00118.0410.1700.1700.0000.0000.0000.000
16133ALA0-0.0050.00116.8650.1710.1710.0000.0000.0000.000
17134ILE0-0.0150.00716.5220.1190.1190.0000.0000.0000.000
18135LEU00.0230.01313.9350.2280.2280.0000.0000.0000.000
19136LEU0-0.031-0.01612.2600.4420.4420.0000.0000.0000.000
20137ASP-1-0.754-0.77611.5672.0532.0530.0000.0000.0000.000
21138ALA00.0610.02011.3070.2920.2920.0000.0000.0000.000
22139HIS0-0.0110.0446.2520.0100.0100.0000.0000.0000.000
23140HIS10.8280.8936.889-0.740-0.7400.0000.0000.0000.000
24141LYS10.8340.9267.766-1.278-1.2780.0000.0000.0000.000
32149ASP-1-0.680-0.7305.8791.1731.1730.0000.0000.0000.000
34151CYS0-0.0370.0326.9350.0990.0990.0000.0000.0000.000
35152GLN00.0110.0349.1170.0810.0810.0000.0000.0000.000
37154ARG10.7770.8808.2441.9151.9150.0000.0000.0000.000
38155PRO00.0280.03111.229-0.428-0.4280.0000.0000.0000.000
39156PRO00.0020.0168.626-0.018-0.0180.0000.0000.0000.000
40157VAL0-0.0140.00510.4090.3210.3210.0000.0000.0000.000
41158ARG10.7480.8396.5422.6472.6470.0000.0000.0000.000
42159VAL00.0220.03511.9860.1800.1800.0000.0000.0000.000
43160ASN00.0460.03614.028-0.080-0.0800.0000.0000.0000.000
44161ASP-1-0.795-0.86715.065-1.251-1.2510.0000.0000.0000.000
45162GLY00.0480.05316.276-0.088-0.0880.0000.0000.0000.000
46163GLY00.0090.00416.5100.0510.0510.0000.0000.0000.000
47164GLY00.0100.04013.1240.0060.0060.0000.0000.0000.000
48216SER00.0120.01313.8410.1130.1130.0000.0000.0000.000
49217VAL00.0270.00310.7300.0070.0070.0000.0000.0000.000
50218THR00.0060.00012.551-0.029-0.0290.0000.0000.0000.000
51219LEU0-0.0280.00014.5930.0220.0220.0000.0000.0000.000
52220GLU-1-0.766-0.8679.989-1.903-1.9030.0000.0000.0000.000
53221LEU0-0.0030.0078.066-0.193-0.1930.0000.0000.0000.000
54222SER0-0.0290.00910.5400.0920.0920.0000.0000.0000.000
55223GLN00.0230.03512.5030.1540.1540.0000.0000.0000.000
56224LEU0-0.033-0.0126.129-0.013-0.0130.0000.0000.0000.000
57225SER00.0450.0128.261-0.218-0.2180.0000.0000.0000.000
58226MET00.0190.0165.5420.0780.0780.0000.0000.0000.000
61229HIS00.0030.0426.132-0.844-0.8440.0000.0000.0000.000
71239GLN00.0060.0356.9211.1721.1720.0000.0000.0000.000
74242ILE0-0.012-0.0067.820-0.183-0.1830.0000.0000.0000.000
75243GLY00.0230.0129.149-0.107-0.1070.0000.0000.0000.000
76244PHE0-0.029-0.0178.465-0.156-0.1560.0000.0000.0000.000
77245ALA00.012-0.00610.288-0.329-0.3290.0000.0000.0000.000
78246LYS10.8290.89813.121-1.254-1.2540.0000.0000.0000.000
79247MET0-0.0290.01911.684-0.105-0.1050.0000.0000.0000.000
80248ILE0-0.0010.02413.797-0.065-0.0650.0000.0000.0000.000
81249PRO0-0.0050.00816.694-0.142-0.1420.0000.0000.0000.000
82250GLY00.0680.03220.396-0.033-0.0330.0000.0000.0000.000
83251PHE0-0.0240.00216.228-0.065-0.0650.0000.0000.0000.000
84252ARG10.8040.87117.735-1.031-1.0310.0000.0000.0000.000
85253ASP-1-0.740-0.73421.0640.6840.6840.0000.0000.0000.000
86254LEU0-0.0150.02420.783-0.073-0.0730.0000.0000.0000.000
87255THR00.0250.01323.5320.0080.0080.0000.0000.0000.000
88256SER00.028-0.01421.3510.0360.0360.0000.0000.0000.000
89257GLU-1-0.668-0.71220.3530.4440.4440.0000.0000.0000.000
90258ASP-1-0.644-0.76219.5910.5730.5730.0000.0000.0000.000
91259GLN0-0.0220.00818.1560.1140.1140.0000.0000.0000.000
92260ILE00.0190.00815.0180.0940.0940.0000.0000.0000.000
93261VAL0-0.0280.00014.9330.0240.0240.0000.0000.0000.000
94262LEU0-0.0200.02015.1420.0260.0260.0000.0000.0000.000
95263LEU00.0170.03911.8050.1280.1280.0000.0000.0000.000
96264LYS10.8130.91310.584-0.469-0.4690.0000.0000.0000.000
97265SER0-0.051-0.03210.2020.0290.0290.0000.0000.0000.000
98266SER0-0.016-0.03410.6010.0750.0750.0000.0000.0000.000
99267ALA00.0210.0098.3100.2740.2740.0000.0000.0000.000
102270VAL00.0350.0076.6400.4020.4020.0000.0000.0000.000
112280THR0-0.030-0.0066.7710.0920.0920.0000.0000.0000.000
113281MET00.0590.00610.168-0.114-0.1140.0000.0000.0000.000
114282ASP-1-0.684-0.71013.107-0.453-0.4530.0000.0000.0000.000
115283ASP-1-0.754-0.79511.006-1.270-1.2700.0000.0000.0000.000
116284MET0-0.0480.0219.834-0.117-0.1170.0000.0000.0000.000
117285SER00.006-0.0196.371-0.346-0.3460.0000.0000.0000.000
122290ASN0-0.0210.0259.033-0.032-0.0320.0000.0000.0000.000
123291GLN00.0360.0049.649-0.432-0.4320.0000.0000.0000.000
124292ASP-1-0.780-0.78610.541-1.936-1.9360.0000.0000.0000.000
125293TYR00.013-0.0175.951-0.326-0.3260.0000.0000.0000.000
126294LYS10.7610.8945.6570.9630.9630.0000.0000.0000.000
130298SER0-0.003-0.0056.631-0.245-0.2450.0000.0000.0000.000
134302LYS10.7400.8757.9991.8471.8470.0000.0000.0000.000
138306SER00.036-0.0105.9620.4830.4830.0000.0000.0000.000
139307LEU00.0130.0026.941-0.063-0.0630.0000.0000.0000.000
140308GLU-1-0.777-0.7548.380-0.887-0.8870.0000.0000.0000.000
144312PRO0-0.021-0.0038.0370.1360.1360.0000.0000.0000.000
146314ILE00.0020.0036.4010.2840.2840.0000.0000.0000.000
147315LYS10.8270.9168.3310.7180.7180.0000.0000.0000.000
148316PHE00.0000.0016.2970.1170.1170.0000.0000.0000.000
150318VAL00.0220.0048.5660.1690.1690.0000.0000.0000.000
151319GLY00.0340.01012.2500.0690.0690.0000.0000.0000.000
152320LEU0-0.021-0.0078.7710.0660.0660.0000.0000.0000.000
153321LYS10.7910.9138.258-0.900-0.9000.0000.0000.0000.000
154322LYS10.8050.91013.353-0.144-0.1440.0000.0000.0000.000
155323LEU0-0.0130.01414.920-0.040-0.0400.0000.0000.0000.000
156324ASN0-0.091-0.01715.3610.0010.0010.0000.0000.0000.000
157325LEU00.0190.02012.638-0.010-0.0100.0000.0000.0000.000
158326HIS10.8410.92614.106-0.837-0.8370.0000.0000.0000.000
159327GLU-1-0.685-0.75110.1102.0722.0720.0000.0000.0000.000
160328GLU-1-0.678-0.77213.0351.3951.3950.0000.0000.0000.000
161329GLU-1-0.764-0.87315.8060.9650.9650.0000.0000.0000.000
162330HIS00.0070.0167.8810.4210.4210.0000.0000.0000.000
163331VAL00.011-0.00210.4360.2540.2540.0000.0000.0000.000
164332LEU00.0050.00012.445-0.026-0.0260.0000.0000.0000.000
165333LEU00.0010.00912.676-0.088-0.0880.0000.0000.0000.000
166334MET0-0.033-0.0057.5450.2850.2850.0000.0000.0000.000
167335ALA00.0240.01011.545-0.154-0.1540.0000.0000.0000.000
168336ILE0-0.019-0.01314.583-0.178-0.1780.0000.0000.0000.000
169337CYS0-0.0290.00711.714-0.100-0.1000.0000.0000.0000.000
170338ILE00.0450.03210.523-0.163-0.1630.0000.0000.0000.000
171339VAL0-0.035-0.00214.380-0.173-0.1730.0000.0000.0000.000
172340SER00.0350.00915.999-0.115-0.1150.0000.0000.0000.000
173341PRO00.0160.01118.572-0.038-0.0380.0000.0000.0000.000
174342ASP-1-0.714-0.79519.0520.6060.6060.0000.0000.0000.000
175343ARG10.7720.90812.571-1.099-1.0990.0000.0000.0000.000
176344PRO0-0.0340.00615.952-0.028-0.0280.0000.0000.0000.000
177345GLY00.0730.04017.8070.0240.0240.0000.0000.0000.000
178346VAL0-0.0370.01719.951-0.008-0.0080.0000.0000.0000.000
179347GLN00.0580.04922.016-0.068-0.0680.0000.0000.0000.000
180348ASP-1-0.737-0.76325.3050.4700.4700.0000.0000.0000.000
181349ALA00.0200.00924.8530.0400.0400.0000.0000.0000.000
182350ALA00.0260.01825.8680.0310.0310.0000.0000.0000.000
183351LEU0-0.0190.01725.7750.0120.0120.0000.0000.0000.000
184352ILE00.0040.00521.1630.0430.0430.0000.0000.0000.000
185353GLU-1-0.707-0.75523.3490.5500.5500.0000.0000.0000.000
186354ALA00.0060.01525.6410.0180.0180.0000.0000.0000.000
187355ILE0-0.0090.02321.1260.0190.0190.0000.0000.0000.000
188356GLN00.0290.02218.819-0.022-0.0220.0000.0000.0000.000
189357ASP-1-0.700-0.74222.1580.6060.6060.0000.0000.0000.000
190358ARG10.8180.90423.326-0.808-0.8080.0000.0000.0000.000
191359LEU0-0.0060.00918.1630.0220.0220.0000.0000.0000.000
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19162084WAT0-0.002-0.01425.4000.0200.0200.0000.0000.0000.000