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: 53J8Z

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 -12110974.241852
FMO2-HF: Nuclear repulsion 11880334.825179
FMO2-HF: Total energy -230639.416673
FMO2-MP2: Total energy -231266.472485


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.
-175.128-136.664148.105-52.793-133.7760.010


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.
-175.128-136.664148.105-52.793-133.776-0.01
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 : -0.011 / q_NPA : -0.027
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].
26143TYR00.0460.0281.859-10.681-8.28812.491-5.188-9.697-0.034
27144ASP-1-0.664-0.7052.246-1.108-1.3504.537-0.759-3.5370.005
28145PRO0-0.033-0.0062.750-0.0841.1321.367-0.618-1.965-0.012
29146THR00.002-0.0144.482-0.472-0.346-0.001-0.011-0.1150.000
30147TYR0-0.0220.0033.114-4.501-1.6120.284-0.950-2.2230.003
31148SER00.0390.0274.809-1.950-1.796-0.001-0.008-0.1450.000
32149ASP-1-0.677-0.7403.229-0.352-0.0170.012-0.051-0.2960.000
33150PHE00.0370.0092.139-5.695-3.8655.665-1.954-5.541-0.005
36153PHE0-0.0160.0443.256-0.3090.3580.022-0.111-0.5770.000
59227LEU0-0.043-0.0052.215-0.538-1.3803.610-0.483-2.285-0.001
60228PRO00.0200.0144.619-0.323-0.169-0.001-0.005-0.1470.000
62230LEU00.029-0.0032.354-3.632-0.9771.674-0.581-3.747-0.001
63231ALA00.0120.0182.455-2.247-0.5520.628-0.844-1.4790.000
64232ASP-1-0.705-0.7993.256-1.526-1.7840.0270.407-0.1760.000
65233LEU00.0000.0262.275-4.779-2.0815.184-1.269-6.6130.004
66234VAL0-0.0090.0072.285-6.360-3.9972.226-0.967-3.6210.002
67235SER00.0180.0054.5430.6750.839-0.001-0.007-0.1570.000
68236TYR0-0.017-0.0382.455-2.830-1.6195.418-1.508-5.122-0.012
69237SER0-0.015-0.0251.792-12.777-14.43512.169-4.885-5.626-0.041
70238ILE0-0.0100.0013.8372.7033.1970.003-0.192-0.305-0.001
72240LYS10.8250.9334.164-0.464-0.0960.000-0.038-0.3300.000
100268ILE00.0110.0082.228-0.5950.1831.620-0.373-2.0250.000
101269GLU-1-0.683-0.7844.8121.6061.772-0.001-0.003-0.1620.000
103271ILE0-0.019-0.0022.259-1.6250.7343.710-1.248-4.8220.008
104272MET0-0.0180.0012.379-1.2141.7562.390-1.117-4.2420.000
105273LEU00.0150.0223.4760.2370.2770.0070.196-0.2430.000
106274ARG10.8690.9001.906-31.972-33.96617.635-5.484-10.1570.062
107275SER0-0.058-0.0112.337-8.027-3.7705.821-3.580-6.4980.015
108276ASN00.014-0.0023.397-2.825-2.8920.0400.811-0.7830.002
109277GLU-1-0.701-0.7874.0690.3200.544-0.001-0.019-0.2050.000
110278SER00.005-0.0021.775-12.800-15.72612.985-5.256-4.8030.030
111279PHE0-0.0040.0044.212-1.866-1.5020.001-0.043-0.3210.000
118286TRP00.0160.0052.575-9.654-3.8574.156-1.931-8.022-0.015
119287THR0-0.022-0.0165.106-0.834-0.716-0.001-0.005-0.1120.000
120288CYS0-0.0410.0012.324-0.435-0.6873.843-0.817-2.7740.001
127295TYR0-0.034-0.0522.387-3.802-0.8671.905-0.908-3.931-0.005
128296ARG10.8700.9214.4521.0701.275-0.001-0.007-0.1970.000
129297VAL00.0210.0075.175-0.557-0.431-0.001-0.001-0.1240.000
131299ASP-1-0.736-0.8044.533-2.390-2.260-0.001-0.007-0.1230.000
132300VAL00.0180.0022.339-2.222-1.1763.662-0.661-4.047-0.001
133301THR0-0.062-0.0474.669-0.728-0.539-0.001-0.013-0.1760.000
135303ALA0-0.0050.0152.838-0.2750.2110.274-0.140-0.6200.000
136304GLY00.0930.0273.154-1.859-0.9220.128-0.433-0.631-0.004
137305HIS0-0.0060.0471.821-16.524-22.64419.834-5.841-7.874-0.048
141309LEU0-0.0050.0252.470-0.265-0.2231.814-0.235-1.6220.002
142310ILE0-0.005-0.0023.591-0.2450.2750.007-0.063-0.4640.000
143311GLU-1-0.676-0.7325.020-0.776-0.728-0.001-0.001-0.0460.000
145313LEU00.0060.0112.477-1.815-0.2141.976-0.489-3.0880.001
149317GLN0-0.008-0.0024.1180.3670.5730.000-0.013-0.1920.000
229397HIS0-0.019-0.0142.458-2.7000.2861.219-0.964-3.241-0.004
233401TYR00.0250.0102.466-5.211-2.8371.469-1.037-2.8060.016
234402ARG10.8100.9044.947-0.262-0.190-0.001-0.005-0.0660.000
236404LEU00.0290.0132.786-1.2050.1040.566-0.534-1.3410.002
246414LEU00.0200.0122.464-0.905-0.5711.019-0.210-1.1430.000
247415THR00.023-0.0115.258-0.428-0.372-0.001-0.002-0.0530.000
250418VAL00.0250.0122.577-0.3850.0990.299-0.133-0.6490.001
254422PHE00.0580.0404.073-0.350-0.0530.000-0.017-0.2800.000
260428WAT0-0.028-0.0402.036-9.000-11.0716.422-2.187-2.1640.020
14931661WAT0-0.009-0.0185.1550.4230.4490.000-0.001-0.0250.000
1118ASP-1-0.627-0.73637.0740.2270.2270.0000.0000.0000.000
2119SER0-0.041-0.00833.0480.0080.0080.0000.0000.0000.000
3120LEU0-0.0190.01633.6370.0040.0040.0000.0000.0000.000
4121ARG10.8000.88528.211-0.339-0.3390.0000.0000.0000.000
5122PRO00.0080.03930.979-0.009-0.0090.0000.0000.0000.000
6123LYS10.8810.93729.896-0.298-0.2980.0000.0000.0000.000
7124LEU00.0210.02823.8960.0010.0010.0000.0000.0000.000
8125SER00.0350.03127.831-0.014-0.0140.0000.0000.0000.000
9126GLU-1-0.708-0.76227.0830.4170.4170.0000.0000.0000.000
10127GLU-1-0.763-0.78726.1460.5090.5090.0000.0000.0000.000
11128GLN00.0350.01324.1560.0510.0510.0000.0000.0000.000
12129GLN00.0150.00922.5140.0420.0420.0000.0000.0000.000
13130ARG10.7810.88521.499-0.455-0.4550.0000.0000.0000.000
14131ILE00.0050.00219.8620.0670.0670.0000.0000.0000.000
15132ILE0-0.011-0.00417.9050.1120.1120.0000.0000.0000.000
16133ALA00.0030.00216.6360.1050.1050.0000.0000.0000.000
17134ILE00.0040.01516.2990.0500.0500.0000.0000.0000.000
18135LEU00.0270.01114.1970.1170.1170.0000.0000.0000.000
19136LEU0-0.038-0.01612.2300.2700.2700.0000.0000.0000.000
20137ASP-1-0.751-0.77011.1361.1551.1550.0000.0000.0000.000
21138ALA00.0580.02711.1510.0880.0880.0000.0000.0000.000
22139HIS0-0.0150.0206.1190.0030.0030.0000.0000.0000.000
23140HIS10.7860.8966.638-0.909-0.9090.0000.0000.0000.000
24141LYS10.8670.9517.433-0.833-0.8330.0000.0000.0000.000
25142THR0-0.0070.0146.6550.1790.1790.0000.0000.0000.000
34151CYS0-0.0470.0125.8130.2390.2390.0000.0000.0000.000
35152GLN00.0260.0387.6960.1220.1220.0000.0000.0000.000
37154ARG10.8000.8987.4651.8251.8250.0000.0000.0000.000
38155PRO00.0170.02710.844-0.388-0.3880.0000.0000.0000.000
39156PRO0-0.0020.0128.307-0.012-0.0120.0000.0000.0000.000
40157VAL0-0.037-0.00410.1310.2730.2730.0000.0000.0000.000
41158ARG10.7550.8366.3951.9651.9650.0000.0000.0000.000
42159VAL00.0230.03012.0950.1490.1490.0000.0000.0000.000
43160ASN00.0310.05614.510-0.083-0.0830.0000.0000.0000.000
44161ASP-1-0.752-0.86215.068-1.033-1.0330.0000.0000.0000.000
45162GLY00.0280.04117.5640.0250.0250.0000.0000.0000.000
46163GLY00.0330.03016.5110.0580.0580.0000.0000.0000.000
47164GLY00.0180.04612.941-0.014-0.0140.0000.0000.0000.000
48216SER0-0.014-0.01113.5240.0410.0410.0000.0000.0000.000
49217VAL00.0330.01110.461-0.011-0.0110.0000.0000.0000.000
50218THR00.0220.01211.933-0.033-0.0330.0000.0000.0000.000
51219LEU0-0.0130.01113.9050.0110.0110.0000.0000.0000.000
52220GLU-1-0.777-0.8729.677-1.614-1.6140.0000.0000.0000.000
53221LEU00.0180.0147.747-0.193-0.1930.0000.0000.0000.000
54222SER0-0.0310.0009.9720.0870.0870.0000.0000.0000.000
55223GLN00.0120.02511.8910.1350.1350.0000.0000.0000.000
56224LEU0-0.046-0.0175.338-0.010-0.0100.0000.0000.0000.000
57225SER00.0400.0117.733-0.144-0.1440.0000.0000.0000.000
58226MET00.0220.0255.5570.0870.0870.0000.0000.0000.000
61229HIS0-0.0010.0405.851-0.550-0.5500.0000.0000.0000.000
71239GLN00.0200.0417.1610.8460.8460.0000.0000.0000.000
73241VAL0-0.011-0.0055.3160.6330.6330.0000.0000.0000.000
74242ILE0-0.008-0.0077.959-0.144-0.1440.0000.0000.0000.000
75243GLY00.0390.02110.216-0.055-0.0550.0000.0000.0000.000
76244PHE0-0.038-0.0299.1530.0050.0050.0000.0000.0000.000
77245ALA00.004-0.00911.082-0.183-0.1830.0000.0000.0000.000
78246LYS10.8250.89713.402-0.786-0.7860.0000.0000.0000.000
79247MET0-0.0210.02212.340-0.072-0.0720.0000.0000.0000.000
80248ILE0-0.0090.02113.699-0.030-0.0300.0000.0000.0000.000
81249PRO0-0.0080.00417.022-0.105-0.1050.0000.0000.0000.000
82250GLY00.0780.03820.855-0.013-0.0130.0000.0000.0000.000
83251PHE0-0.0250.00216.218-0.038-0.0380.0000.0000.0000.000
84252ARG10.8170.89718.851-0.645-0.6450.0000.0000.0000.000
85253ASP-1-0.732-0.72421.7000.4570.4570.0000.0000.0000.000
86254LEU00.0070.03720.769-0.054-0.0540.0000.0000.0000.000
87255THR00.0070.00923.956-0.003-0.0030.0000.0000.0000.000
88256SER00.029-0.00721.5080.0440.0440.0000.0000.0000.000
89257GLU-1-0.683-0.73020.8950.3700.3700.0000.0000.0000.000
90258ASP-1-0.636-0.76120.6240.4820.4820.0000.0000.0000.000
91259GLN0-0.0230.01118.0870.0950.0950.0000.0000.0000.000
92260ILE00.0270.01215.8050.0960.0960.0000.0000.0000.000
93261VAL0-0.044-0.00715.8910.0490.0490.0000.0000.0000.000
94262LEU0-0.0150.02316.1060.0470.0470.0000.0000.0000.000
95263LEU00.0180.04111.6540.1390.1390.0000.0000.0000.000
96264LYS10.8100.89711.549-0.379-0.3790.0000.0000.0000.000
97265SER0-0.052-0.02411.1880.0720.0720.0000.0000.0000.000
98266SER0-0.016-0.03810.7710.0630.0630.0000.0000.0000.000
99267ALA00.0290.0138.3980.3010.3010.0000.0000.0000.000
102270VAL00.0380.0096.7120.4170.4170.0000.0000.0000.000
112280THR0-0.032-0.0176.921-0.063-0.0630.0000.0000.0000.000
113281MET00.0620.00610.333-0.151-0.1510.0000.0000.0000.000
114282ASP-1-0.682-0.71812.935-0.057-0.0570.0000.0000.0000.000
115283ASP-1-0.764-0.80111.003-0.660-0.6600.0000.0000.0000.000
116284MET0-0.0290.03310.066-0.088-0.0880.0000.0000.0000.000
117285SER0-0.002-0.0146.605-0.273-0.2730.0000.0000.0000.000
121289GLY00.0450.0345.479-0.131-0.1310.0000.0000.0000.000
122290ASN0-0.0230.0349.2670.1540.1540.0000.0000.0000.000
123291GLN00.0350.0089.782-0.228-0.2280.0000.0000.0000.000
124292ASP-1-0.780-0.79210.394-1.425-1.4250.0000.0000.0000.000
125293TYR00.002-0.0135.812-0.492-0.4920.0000.0000.0000.000
126294LYS10.7780.9025.7990.7680.7680.0000.0000.0000.000
130298SER00.0290.0116.646-0.272-0.2720.0000.0000.0000.000
134302LYS10.7750.8847.5881.4951.4950.0000.0000.0000.000
138306SER00.017-0.0155.8900.5600.5600.0000.0000.0000.000
139307LEU00.0250.0087.002-0.029-0.0290.0000.0000.0000.000
140308GLU-1-0.762-0.7468.479-0.811-0.8110.0000.0000.0000.000
144312PRO0-0.0110.0018.0430.1290.1290.0000.0000.0000.000
146314ILE00.0010.0036.4310.2690.2690.0000.0000.0000.000
147315LYS10.8240.9108.2990.5040.5040.0000.0000.0000.000
148316PHE0-0.0050.0016.2740.1080.1080.0000.0000.0000.000
150318VAL00.0230.0058.4900.1560.1560.0000.0000.0000.000
151319GLY00.0330.01212.0850.0450.0450.0000.0000.0000.000
152320LEU0-0.022-0.0078.6310.0200.0200.0000.0000.0000.000
153321LYS10.8050.9108.280-1.403-1.4030.0000.0000.0000.000
154322LYS10.8070.90613.400-0.331-0.3310.0000.0000.0000.000
155323LEU0-0.0210.01014.917-0.066-0.0660.0000.0000.0000.000
156324ASN0-0.084-0.02015.327-0.001-0.0010.0000.0000.0000.000
157325LEU0-0.0060.01112.657-0.040-0.0400.0000.0000.0000.000
158326HIS10.8740.93113.633-0.685-0.6850.0000.0000.0000.000
159327GLU-1-0.655-0.76310.4881.3551.3550.0000.0000.0000.000
160328GLU-1-0.668-0.75713.0711.0301.0300.0000.0000.0000.000
161329GLU-1-0.759-0.87015.6990.8890.8890.0000.0000.0000.000
162330HIS00.0070.0267.0400.3010.3010.0000.0000.0000.000
163331VAL0-0.005-0.01110.5160.2750.2750.0000.0000.0000.000
164332LEU00.002-0.00112.5640.0030.0030.0000.0000.0000.000
165333LEU00.0020.00912.477-0.061-0.0610.0000.0000.0000.000
166334MET0-0.023-0.0017.8790.4250.4250.0000.0000.0000.000
167335ALA00.0260.01211.450-0.111-0.1110.0000.0000.0000.000
168336ILE0-0.011-0.00914.438-0.142-0.1420.0000.0000.0000.000
169337CYS0-0.0330.01011.601-0.068-0.0680.0000.0000.0000.000
170338ILE00.0490.03610.323-0.147-0.1470.0000.0000.0000.000
171339VAL0-0.0250.00314.176-0.158-0.1580.0000.0000.0000.000
172340SER00.0180.00116.195-0.097-0.0970.0000.0000.0000.000
173341PRO00.002-0.00318.719-0.033-0.0330.0000.0000.0000.000
174342ASP-1-0.715-0.78818.9030.5910.5910.0000.0000.0000.000
175343ARG10.7690.89412.508-1.114-1.1140.0000.0000.0000.000
176344PRO0-0.0270.01116.636-0.038-0.0380.0000.0000.0000.000
177345GLY00.0500.02719.2500.0290.0290.0000.0000.0000.000
178346VAL0-0.0120.03320.341-0.011-0.0110.0000.0000.0000.000
179347GLN00.0940.08922.872-0.062-0.0620.0000.0000.0000.000
180348ASP-1-0.710-0.74626.2760.3810.3810.0000.0000.0000.000
181349ALA00.0240.01725.1230.0320.0320.0000.0000.0000.000
182350ALA00.0480.03026.1880.0290.0290.0000.0000.0000.000
183351LEU0-0.0320.01525.1140.0090.0090.0000.0000.0000.000
184352ILE00.0100.00621.0020.0350.0350.0000.0000.0000.000
185353GLU-1-0.701-0.74623.0200.5010.5010.0000.0000.0000.000
186354ALA00.0190.02225.2480.0180.0180.0000.0000.0000.000
187355ILE00.0080.02220.7860.0110.0110.0000.0000.0000.000
188356GLN00.0400.02718.369-0.035-0.0350.0000.0000.0000.000
189357ASP-1-0.702-0.74821.8820.5380.5380.0000.0000.0000.000
190358ARG10.8010.91023.331-0.619-0.6190.0000.0000.0000.000
191359LEU0-0.0130.00517.8600.0120.0120.0000.0000.0000.000
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