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: 43J8N

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 -12098217.332845
FMO2-HF: Nuclear repulsion 11867578.169898
FMO2-HF: Total energy -230639.162947
FMO2-MP2: Total energy -231266.28944


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.
-171.555-130.321142.096-50.646-132.6780.064


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.
-171.555-130.321142.096-50.646-132.678-0.064
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 : -0.064 / q_NPA : -0.048
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].
26143TYR00.0450.0191.752-10.562-12.07219.300-6.791-10.999-0.050
27144ASP-1-0.663-0.7142.270-5.075-6.0523.4110.597-3.030-0.002
28145PRO0-0.0200.0062.577-6.792-4.8561.370-1.175-2.131-0.018
29146THR0-0.047-0.0334.8951.1611.281-0.001-0.008-0.1110.000
30147TYR00.0320.0332.604-4.020-0.3061.928-1.520-4.1220.000
31148SER00.0610.0443.9451.3631.4860.000-0.001-0.1220.000
32149ASP-1-0.729-0.7604.861-1.020-0.886-0.001-0.005-0.1280.000
33150PHE00.0430.0122.159-2.851-1.3593.902-1.195-4.1990.003
36153PHE0-0.0440.0204.115-0.356-0.0290.000-0.017-0.3090.000
59227LEU0-0.031-0.0032.288-0.714-0.6721.447-0.186-1.3030.000
62230LEU00.022-0.0062.249-2.159-0.8232.376-0.436-3.276-0.001
63231ALA00.0080.0173.675-1.042-0.5110.005-0.062-0.4730.000
64232ASP-1-0.728-0.7984.418-0.954-0.8550.000-0.011-0.0870.000
65233LEU00.0020.0252.206-4.104-1.4745.441-1.277-6.7940.004
66234VAL0-0.0110.0102.226-6.179-3.1411.631-0.988-3.681-0.003
67235SER00.0380.0144.5780.7640.932-0.001-0.006-0.1620.000
68236TYR0-0.026-0.0302.303-1.9270.1863.703-1.179-4.638-0.003
69237SER0-0.012-0.0241.773-12.220-14.89313.427-4.919-5.835-0.040
70238ILE0-0.0090.0013.7912.2152.7340.006-0.177-0.348-0.001
72240LYS10.8380.9234.030-1.744-1.1330.003-0.089-0.5250.000
100268ILE00.0150.0132.203-0.7560.0921.641-0.383-2.1060.000
101269GLU-1-0.671-0.7834.9161.7291.877-0.001-0.002-0.1450.000
103271ILE0-0.0040.0052.316-1.5810.8063.093-1.014-4.4660.006
104272MET0-0.0330.0062.650-0.6552.1540.683-0.675-2.817-0.001
105273LEU00.0170.0053.8690.1530.3250.0010.021-0.1940.000
106274ARG10.8710.9161.915-33.276-35.36316.975-5.411-9.4770.064
107275SER0-0.027-0.0132.339-9.344-4.9908.211-4.662-7.9030.016
108276ASN0-0.007-0.0113.088-1.090-1.8250.0611.553-0.8790.002
109277GLU-1-0.692-0.7723.570-1.425-1.0440.001-0.051-0.3300.000
110278SER00.0160.0161.790-13.971-16.47512.463-4.984-4.9740.027
111279PHE0-0.0110.0094.141-2.350-1.9130.004-0.063-0.3780.000
118286TRP00.0210.0002.508-10.837-4.0465.500-2.318-9.973-0.015
119287THR0-0.031-0.0094.618-1.243-1.013-0.001-0.015-0.2150.000
120288CYS0-0.046-0.0202.526-1.023-0.8973.373-0.731-2.768-0.003
127295TYR0-0.007-0.0282.347-3.345-0.5301.797-0.851-3.761-0.004
128296ARG10.8550.9164.5520.5950.804-0.001-0.011-0.1970.000
131299ASP-1-0.706-0.8004.611-1.686-1.572-0.001-0.007-0.1070.000
132300VAL0-0.007-0.0042.379-2.115-0.9632.939-0.518-3.573-0.001
133301THR0-0.035-0.0484.443-0.629-0.4630.000-0.014-0.1510.000
135303ALA0-0.0020.0173.730-0.0350.2070.003-0.031-0.2140.000
136304GLY00.0660.0154.690-0.265-0.155-0.001-0.005-0.1040.000
137305HIS0-0.0230.0261.872-15.633-19.23816.121-5.213-7.303-0.041
141309LEU00.0160.0262.432-0.251-0.4152.408-0.323-1.9210.002
142310ILE00.0160.0013.751-0.2000.1610.002-0.035-0.3270.000
143311GLU-1-0.680-0.7265.350-0.337-0.304-0.0010.000-0.0320.000
145313LEU00.0080.0192.503-1.735-0.1771.578-0.425-2.711-0.001
149317GLN00.0110.0083.4730.1240.4620.004-0.047-0.2950.000
229397HIS0-0.012-0.0172.661-3.122-0.0331.984-1.273-3.799-0.014
233401TYR00.003-0.0102.375-5.265-2.6682.981-1.528-4.0500.011
234402ARG10.8390.9214.255-2.235-2.0650.002-0.055-0.1170.000
236404LEU00.0200.0172.691-2.012-0.4931.325-0.863-1.9800.007
246414LEU00.0130.0142.998-0.998-0.2590.144-0.161-0.723-0.001
250418VAL00.0370.0262.736-0.3890.1160.477-0.151-0.8300.000
254422PHE00.0920.0462.670-0.969-0.0730.265-0.237-0.9240.000
260428WAT0-0.024-0.0473.037-2.018-0.7950.119-0.717-0.625-0.007
271439WAT0-0.054-0.0454.7910.5110.5480.000-0.001-0.0360.000
1118ASP-1-0.650-0.75638.3460.1800.1800.0000.0000.0000.000
2119SER0-0.045-0.00634.4620.0010.0010.0000.0000.0000.000
3120LEU00.0070.02834.501-0.003-0.0030.0000.0000.0000.000
4121ARG10.8400.89728.639-0.222-0.2220.0000.0000.0000.000
5122PRO00.0120.04731.519-0.014-0.0140.0000.0000.0000.000
6123LYS10.8840.94029.612-0.163-0.1630.0000.0000.0000.000
7124LEU00.0280.02823.5030.0060.0060.0000.0000.0000.000
8125SER00.0100.02427.435-0.019-0.0190.0000.0000.0000.000
9126GLU-1-0.683-0.75526.7930.2790.2790.0000.0000.0000.000
10127GLU-1-0.743-0.79025.7000.4120.4120.0000.0000.0000.000
11128GLN00.0250.01423.8410.0310.0310.0000.0000.0000.000
12129GLN00.0270.04222.2110.0270.0270.0000.0000.0000.000
13130ARG10.8240.91121.349-0.334-0.3340.0000.0000.0000.000
14131ILE00.0110.00619.6350.0380.0380.0000.0000.0000.000
15132ILE0-0.0110.00117.3640.0750.0750.0000.0000.0000.000
16133ALA0-0.0020.00416.3630.0510.0510.0000.0000.0000.000
17134ILE0-0.0030.01116.101-0.021-0.0210.0000.0000.0000.000
18135LEU00.0190.01114.0200.0680.0680.0000.0000.0000.000
19136LEU0-0.039-0.02312.0290.2000.2000.0000.0000.0000.000
20137ASP-1-0.719-0.78010.8600.3300.3300.0000.0000.0000.000
21138ALA00.0480.02010.867-0.043-0.0430.0000.0000.0000.000
22139HIS0-0.0330.0235.536-0.515-0.5150.0000.0000.0000.000
23140HIS10.8590.9126.4270.0110.0110.0000.0000.0000.000
24141LYS10.8520.9446.845-0.745-0.7450.0000.0000.0000.000
25142THR0-0.0180.0166.3200.2540.2540.0000.0000.0000.000
34151CYS0-0.0180.0477.3460.0630.0630.0000.0000.0000.000
35152GLN00.0340.0549.4580.1630.1630.0000.0000.0000.000
37154ARG10.8290.9018.2880.9410.9410.0000.0000.0000.000
38155PRO00.0420.03411.345-0.186-0.1860.0000.0000.0000.000
39156PRO0-0.0120.0258.863-0.077-0.0770.0000.0000.0000.000
40157VAL0-0.0160.00810.2070.1790.1790.0000.0000.0000.000
41158ARG10.7530.8497.0911.3821.3820.0000.0000.0000.000
42159VAL00.0190.02411.4070.1110.1110.0000.0000.0000.000
43160ASN0-0.0310.02013.834-0.053-0.0530.0000.0000.0000.000
44161ASP-1-0.777-0.88514.871-0.747-0.7470.0000.0000.0000.000
45162GLY00.0660.06414.980-0.077-0.0770.0000.0000.0000.000
46163GLY00.0210.00016.2760.0310.0310.0000.0000.0000.000
47164GLY0-0.0470.04412.7980.0350.0350.0000.0000.0000.000
48216SER00.1040.05513.2020.0290.0290.0000.0000.0000.000
49217VAL00.0230.00811.6500.0050.0050.0000.0000.0000.000
50218THR00.0220.02513.390-0.012-0.0120.0000.0000.0000.000
51219LEU0-0.0180.03414.7920.0180.0180.0000.0000.0000.000
52220GLU-1-0.770-0.87110.584-1.162-1.1620.0000.0000.0000.000
53221LEU00.0210.0248.925-0.149-0.1490.0000.0000.0000.000
54222SER00.0020.04211.3760.0660.0660.0000.0000.0000.000
55223GLN0-0.0020.02412.8920.1010.1010.0000.0000.0000.000
56224LEU0-0.027-0.0116.6720.0060.0060.0000.0000.0000.000
57225SER00.0410.0108.713-0.154-0.1540.0000.0000.0000.000
58226MET00.0100.0205.3370.1240.1240.0000.0000.0000.000
60228PRO00.0130.0165.388-0.107-0.1070.0000.0000.0000.000
61229HIS00.0030.0366.038-0.270-0.2700.0000.0000.0000.000
71239GLN00.0000.0207.1290.5040.5040.0000.0000.0000.000
73241VAL0-0.012-0.0075.4590.1390.1390.0000.0000.0000.000
74242ILE00.009-0.0018.047-0.307-0.3070.0000.0000.0000.000
75243GLY00.0120.00910.175-0.154-0.1540.0000.0000.0000.000
76244PHE0-0.032-0.0259.239-0.137-0.1370.0000.0000.0000.000
77245ALA00.006-0.00911.254-0.229-0.2290.0000.0000.0000.000
78246LYS10.8180.89713.513-0.811-0.8110.0000.0000.0000.000
79247MET00.0010.01213.226-0.124-0.1240.0000.0000.0000.000
80248ILE0-0.0030.02213.704-0.062-0.0620.0000.0000.0000.000
81249PRO0-0.0050.00917.202-0.070-0.0700.0000.0000.0000.000
82250GLY00.0680.03020.9230.0140.0140.0000.0000.0000.000
83251PHE0-0.0180.00116.257-0.020-0.0200.0000.0000.0000.000
84252ARG10.8470.90319.172-0.545-0.5450.0000.0000.0000.000
85253ASP-1-0.745-0.74322.0500.3950.3950.0000.0000.0000.000
86254LEU0-0.0020.04020.679-0.045-0.0450.0000.0000.0000.000
87255THR00.0160.01624.160-0.001-0.0010.0000.0000.0000.000
88256SER00.033-0.01121.6590.0450.0450.0000.0000.0000.000
89257GLU-1-0.691-0.73119.9730.4680.4680.0000.0000.0000.000
90258ASP-1-0.670-0.78019.1710.5710.5710.0000.0000.0000.000
91259GLN0-0.0190.01418.2510.1000.1000.0000.0000.0000.000
92260ILE00.0070.00614.6690.1080.1080.0000.0000.0000.000
93261VAL0-0.045-0.00714.4030.0700.0700.0000.0000.0000.000
94262LEU0-0.0240.01814.4990.0680.0680.0000.0000.0000.000
95263LEU00.0210.03911.8890.1560.1560.0000.0000.0000.000
96264LYS10.8070.9039.895-0.601-0.6010.0000.0000.0000.000
97265SER0-0.036-0.0179.5520.0880.0880.0000.0000.0000.000
98266SER0-0.029-0.04010.8150.0660.0660.0000.0000.0000.000
99267ALA00.0320.0118.1470.2620.2620.0000.0000.0000.000
102270VAL00.0250.0076.9180.3580.3580.0000.0000.0000.000
112280THR00.0050.0356.862-0.307-0.3070.0000.0000.0000.000
113281MET00.0650.01810.298-0.113-0.1130.0000.0000.0000.000
114282ASP-1-0.694-0.72313.072-0.181-0.1810.0000.0000.0000.000
115283ASP-1-0.751-0.78810.552-0.512-0.5120.0000.0000.0000.000
116284MET0-0.0370.0319.664-0.072-0.0720.0000.0000.0000.000
117285SER0-0.006-0.0196.089-0.284-0.2840.0000.0000.0000.000
121289GLY00.0320.0345.463-0.147-0.1470.0000.0000.0000.000
122290ASN00.0050.0179.261-0.297-0.2970.0000.0000.0000.000
123291GLN00.0470.0199.769-0.154-0.1540.0000.0000.0000.000
124292ASP-1-0.694-0.71610.455-1.054-1.0540.0000.0000.0000.000
125293TYR00.001-0.0095.917-0.100-0.1000.0000.0000.0000.000
126294LYS10.7930.9055.7310.5470.5470.0000.0000.0000.000
129297VAL00.0280.0045.341-0.437-0.4370.0000.0000.0000.000
130298SER0-0.013-0.0066.798-0.216-0.2160.0000.0000.0000.000
134302LYS10.7660.8948.0401.1041.1040.0000.0000.0000.000
138306SER00.016-0.0115.9170.3580.3580.0000.0000.0000.000
139307LEU00.000-0.0077.0110.0230.0230.0000.0000.0000.000
140308GLU-1-0.774-0.7608.452-0.260-0.2600.0000.0000.0000.000
144312PRO00.010-0.0017.9260.0700.0700.0000.0000.0000.000
146314ILE0-0.014-0.0026.4940.2210.2210.0000.0000.0000.000
147315LYS10.8350.9158.8020.1360.1360.0000.0000.0000.000
148316PHE00.0130.0026.1670.0530.0530.0000.0000.0000.000
150318VAL00.011-0.0038.1980.1050.1050.0000.0000.0000.000
151319GLY00.0280.01011.7910.0050.0050.0000.0000.0000.000
152320LEU0-0.006-0.0048.802-0.014-0.0140.0000.0000.0000.000
153321LYS10.7880.9038.052-1.364-1.3640.0000.0000.0000.000
154322LYS10.8110.90213.396-0.376-0.3760.0000.0000.0000.000
155323LEU0-0.0260.00814.940-0.076-0.0760.0000.0000.0000.000
156324ASN0-0.077-0.02615.365-0.024-0.0240.0000.0000.0000.000
157325LEU00.0040.01512.759-0.063-0.0630.0000.0000.0000.000
158326HIS10.8290.90613.936-0.462-0.4620.0000.0000.0000.000
159327GLU-1-0.713-0.7869.6190.4540.4540.0000.0000.0000.000
160328GLU-1-0.686-0.77213.2250.6610.6610.0000.0000.0000.000
161329GLU-1-0.754-0.86415.8830.7020.7020.0000.0000.0000.000
162330HIS0-0.0100.0107.9060.2870.2870.0000.0000.0000.000
163331VAL00.008-0.00710.3740.3000.3000.0000.0000.0000.000
164332LEU00.0040.00012.6240.0500.0500.0000.0000.0000.000
165333LEU0-0.0020.00612.719-0.017-0.0170.0000.0000.0000.000
166334MET0-0.0120.0038.0240.4760.4760.0000.0000.0000.000
167335ALA00.0210.01011.641-0.062-0.0620.0000.0000.0000.000
168336ILE0-0.014-0.01014.608-0.105-0.1050.0000.0000.0000.000
169337CYS0-0.0340.00811.836-0.029-0.0290.0000.0000.0000.000
170338ILE00.0450.03710.472-0.109-0.1090.0000.0000.0000.000
171339VAL0-0.0140.00914.386-0.137-0.1370.0000.0000.0000.000
172340SER00.0240.00116.220-0.089-0.0890.0000.0000.0000.000
173341PRO0-0.009-0.00418.717-0.018-0.0180.0000.0000.0000.000
174342ASP-1-0.701-0.78519.1400.6900.6900.0000.0000.0000.000
175343ARG10.7670.88812.821-1.246-1.2460.0000.0000.0000.000
176344PRO0-0.0180.01415.722-0.053-0.0530.0000.0000.0000.000
177345GLY00.0540.03317.5920.0310.0310.0000.0000.0000.000
178346VAL0-0.0270.02819.208-0.013-0.0130.0000.0000.0000.000
179347GLN00.0740.06221.356-0.067-0.0670.0000.0000.0000.000
180348ASP-1-0.727-0.76924.5680.3830.3830.0000.0000.0000.000
181349ALA00.0310.01824.5620.0240.0240.0000.0000.0000.000
182350ALA00.0210.01425.5060.0210.0210.0000.0000.0000.000
183351LEU0-0.0230.01225.6240.0010.0010.0000.0000.0000.000
184352ILE00.0170.00921.1700.0210.0210.0000.0000.0000.000
185353GLU-1-0.709-0.75923.2990.5080.5080.0000.0000.0000.000
186354ALA00.0170.02125.5140.0060.0060.0000.0000.0000.000
187355ILE0-0.0190.02121.172-0.004-0.0040.0000.0000.0000.000
188356GLN00.0420.02718.893-0.055-0.0550.0000.0000.0000.000
189357ASP-1-0.703-0.73922.2130.4960.4960.0000.0000.0000.000
190358ARG10.8120.91423.173-0.532-0.5320.0000.0000.0000.000
191359LEU0-0.0100.00918.129-0.006-0.0060.0000.0000.0000.000
192360SER00.014-0.01421.2470.0340.0340.0000.0000.0000.000
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