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FMODB

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

Last updated: 2024-05-02

All entries: 37386

Number of unique PDB entries: 7781

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FMODB ID: VRQ61

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:


IFIE MAP

IFIE Diagram


Modeling method
Optimization AMBER15:AMBER14SB
Restraint OptAll
Protonation PROPKA. Histidines numbered 139, 229, 330, 397 were assigned the protonation state of Hid. Histidines numbered 305 were assigned the protonation state of Hie.
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 TFY=0
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12083459.417298
FMO2-HF: Nuclear repulsion 11852803.472292
FMO2-HF: Total energy -230655.945007
FMO2-MP2: Total energy -231283.116643


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.
-167.215-135.407150.293-50.480-131.6220.043


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.
-167.215-135.407150.293-50.48-131.622-0.043
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 : -0.043 / q_NPA : -0.050
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].
25142THR00.0030.0015.5670.3560.465-0.001-0.010-0.0970.000
26143TYR00.0120.0082.4502.8017.6414.953-3.133-6.6590.004
27144ASP-1-0.675-0.7761.988-4.540-9.45210.135-1.550-3.6730.009
28145PRO0-0.0080.0093.547-4.033-3.3910.1310.168-0.9410.000
29146THR0-0.015-0.0165.793-2.181-2.096-0.001-0.004-0.0800.000
30147TYR0-0.012-0.0082.236-3.843-1.8231.031-0.766-2.285-0.004
31148SER0-0.039-0.0034.844-0.819-0.727-0.001-0.003-0.0880.000
33150PHE00.028-0.0052.087-5.402-3.7345.515-1.775-5.408-0.014
36153PHE0-0.0430.0162.862-0.5760.1460.066-0.108-0.680-0.001
59227LEU0-0.023-0.0012.318-0.994-1.2162.000-0.231-1.546-0.001
60228PRO00.0100.0054.743-0.717-0.596-0.001-0.003-0.1180.000
62230LEU00.024-0.0032.287-3.172-1.3551.627-0.411-3.0330.001
63231ALA00.0040.0133.004-3.170-1.6510.123-0.470-1.172-0.001
64232ASP-1-0.694-0.7943.717-2.578-2.3980.0070.011-0.1990.000
65233LEU00.0000.0252.171-4.586-2.1616.451-1.408-7.4690.003
66234VAL0-0.0210.0072.204-7.296-4.7294.431-1.518-5.4790.000
67235SER00.0360.0204.2581.4991.7140.000-0.014-0.2010.000
68236TYR0-0.003-0.0412.377-0.2311.6222.364-0.919-3.2980.000
69237SER0-0.020-0.0201.686-12.614-18.55919.219-6.661-6.614-0.046
70238ILE00.0020.0083.5793.6944.3680.014-0.238-0.451-0.001
72240LYS10.8270.9212.517-7.759-7.1661.949-0.417-2.1250.007
100268ILE00.0170.0092.411-0.6850.3881.401-0.363-2.111-0.001
101269GLU-1-0.665-0.7784.9190.7190.888-0.001-0.003-0.1650.000
103271ILE0-0.009-0.0012.283-1.6520.8304.851-1.631-5.7020.014
104272MET0-0.0410.0052.783-1.6580.9590.505-0.633-2.489-0.002
105273LEU00.0080.0004.155-0.324-0.1410.001-0.011-0.1720.000
106274ARG10.8350.8892.013-38.076-35.57113.093-5.512-10.0870.055
107275SER0-0.034-0.0182.204-5.152-1.9498.861-4.367-7.6960.015
108276ASN00.0270.0153.267-4.555-4.9260.0691.241-0.9390.003
110278SER00.0170.0351.778-11.585-15.74112.186-3.920-4.110-0.033
111279PHE0-0.018-0.0023.7360.0130.4530.001-0.095-0.3460.000
118286TRP00.009-0.0062.617-7.667-2.1384.044-1.822-7.751-0.014
119287THR0-0.0120.0144.871-0.564-0.401-0.001-0.008-0.1540.000
120288CYS0-0.058-0.0122.856-2.008-2.7253.820-0.654-2.450-0.001
121289GLY00.0420.0215.3090.4840.532-0.001-0.003-0.0440.000
127295TYR0-0.027-0.0302.283-2.648-0.0541.371-0.671-3.294-0.002
128296ARG10.8640.8994.7072.1962.365-0.001-0.006-0.1630.000
131299ASP-1-0.720-0.8274.261-4.292-4.1380.000-0.010-0.1430.000
132300VAL0-0.011-0.0162.323-1.470-0.7353.774-0.579-3.930-0.002
133301THR00.006-0.0264.6550.2590.4200.000-0.012-0.1480.000
135303ALA0-0.035-0.0153.885-0.273-0.0590.001-0.024-0.1920.000
136304GLY00.044-0.0074.4330.6900.822-0.001-0.013-0.1180.000
137305HIS0-0.026-0.0082.063-10.859-9.5968.017-2.684-6.5960.009
138306SER00.040-0.0165.351-0.507-0.451-0.001-0.002-0.0530.000
141309LEU00.0420.0422.313-0.188-0.4082.146-0.250-1.6760.000
142310ILE0-0.007-0.0023.500-0.659-0.1700.007-0.057-0.4390.000
143311GLU-1-0.700-0.7545.351-1.482-1.442-0.0010.000-0.0390.000
145313LEU00.0090.0142.451-1.935-0.1611.396-0.417-2.7530.000
149317GLN0-0.0120.0183.7360.2370.5190.000-0.021-0.2610.000
229397HIS00.0540.0421.794-15.910-21.46319.160-6.171-7.437-0.049
230398SER0-0.034-0.0114.5970.5180.608-0.001-0.007-0.0810.000
233401TYR00.0170.0102.467-3.863-1.2002.206-1.320-3.5490.011
234402ARG10.8080.8964.479-0.871-0.7420.000-0.026-0.1030.000
236404LEU00.0210.0332.581-1.002-0.4291.078-0.267-1.3840.000
246414LEU0-0.0130.0132.769-1.463-0.6340.419-0.180-1.068-0.001
250418VAL00.0080.0012.529-0.302-0.1461.283-0.228-1.2110.000
254422PHE00.0820.0312.399-1.514-0.6670.599-0.294-1.152-0.001
1118ASP-1-0.591-0.73138.5570.2180.2180.0000.0000.0000.000
2119SER0-0.0280.01035.2310.0030.0030.0000.0000.0000.000
3120LEU0-0.0210.03834.5190.0100.0100.0000.0000.0000.000
4121ARG10.8280.90028.791-0.424-0.4240.0000.0000.0000.000
5122PRO0-0.0160.01029.7490.0020.0020.0000.0000.0000.000
6123LYS10.8840.92029.890-0.415-0.4150.0000.0000.0000.000
7124LEU0-0.049-0.01024.2690.0060.0060.0000.0000.0000.000
8125SER0-0.014-0.00228.0120.0030.0030.0000.0000.0000.000
9126GLU-1-0.684-0.73227.2960.7160.7160.0000.0000.0000.000
10127GLU-1-0.675-0.74725.9280.8850.8850.0000.0000.0000.000
11128GLN00.0770.04624.2460.0780.0780.0000.0000.0000.000
12129GLN00.0110.01722.7100.0820.0820.0000.0000.0000.000
13130ARG10.8270.91321.858-0.820-0.8200.0000.0000.0000.000
14131ILE0-0.007-0.00619.8630.1580.1580.0000.0000.0000.000
15132ILE00.002-0.00218.2880.2230.2230.0000.0000.0000.000
16133ALA0-0.0200.00216.9920.2530.2530.0000.0000.0000.000
17134ILE00.0130.02016.4480.2280.2280.0000.0000.0000.000
18135LEU00.0210.00813.9750.3310.3310.0000.0000.0000.000
19136LEU0-0.041-0.01812.3220.6060.6060.0000.0000.0000.000
20137ASP-1-0.712-0.79411.6543.2943.2940.0000.0000.0000.000
21138ALA00.0440.02011.0750.4990.4990.0000.0000.0000.000
22139HIS00.0260.0447.5690.4980.4980.0000.0000.0000.000
23140HIS10.8170.8906.883-1.593-1.5930.0000.0000.0000.000
24141LYS10.8140.9468.201-2.348-2.3480.0000.0000.0000.000
32149ASP-1-0.693-0.7445.4001.6131.6130.0000.0000.0000.000
34151CYS0-0.062-0.0066.5290.1320.1320.0000.0000.0000.000
35152GLN00.0430.0498.2990.3080.3080.0000.0000.0000.000
37154ARG10.7770.8927.1772.4752.4750.0000.0000.0000.000
38155PRO00.0000.01911.209-0.547-0.5470.0000.0000.0000.000
39156PRO00.0160.0378.7930.0790.0790.0000.0000.0000.000
40157VAL0-0.0190.00210.5080.3720.3720.0000.0000.0000.000
41158ARG10.7650.8806.9033.7173.7170.0000.0000.0000.000
42159VAL00.0380.04212.0020.1760.1760.0000.0000.0000.000
43160ASN0-0.0010.04014.012-0.148-0.1480.0000.0000.0000.000
44161ASP-1-0.784-0.88615.222-1.175-1.1750.0000.0000.0000.000
45162GLY00.0450.05116.378-0.110-0.1100.0000.0000.0000.000
46163GLY00.0140.03216.2530.0580.0580.0000.0000.0000.000
47164GLY00.0290.02714.175-0.188-0.1880.0000.0000.0000.000
48216SER0-0.0390.01814.2990.1710.1710.0000.0000.0000.000
49217VAL00.0730.03711.635-0.008-0.0080.0000.0000.0000.000
50218THR0-0.0010.00313.4030.0350.0350.0000.0000.0000.000
51219LEU0-0.0190.00915.1260.0300.0300.0000.0000.0000.000
52220GLU-1-0.779-0.87110.976-1.510-1.5100.0000.0000.0000.000
53221LEU00.0100.0129.007-0.046-0.0460.0000.0000.0000.000
54222SER00.0090.02711.3480.0340.0340.0000.0000.0000.000
55223GLN0-0.0280.03612.8520.0070.0070.0000.0000.0000.000
56224LEU0-0.022-0.0086.6170.0040.0040.0000.0000.0000.000
57225SER00.038-0.0028.640-0.129-0.1290.0000.0000.0000.000
58226MET0-0.0120.0185.934-0.038-0.0380.0000.0000.0000.000
61229HIS00.0090.0366.086-1.273-1.2730.0000.0000.0000.000
71239GLN00.0240.0506.9481.3031.3030.0000.0000.0000.000
73241VAL0-0.025-0.0145.3530.1710.1710.0000.0000.0000.000
74242ILE00.0060.0028.006-0.435-0.4350.0000.0000.0000.000
75243GLY00.0260.0209.801-0.260-0.2600.0000.0000.0000.000
76244PHE0-0.008-0.0248.542-0.418-0.4180.0000.0000.0000.000
77245ALA00.008-0.00810.528-0.467-0.4670.0000.0000.0000.000
78246LYS10.8240.91113.319-1.560-1.5600.0000.0000.0000.000
79247MET0-0.0200.02910.4080.0350.0350.0000.0000.0000.000
80248ILE00.0150.02613.638-0.135-0.1350.0000.0000.0000.000
81249PRO0-0.0180.00316.544-0.204-0.2040.0000.0000.0000.000
82250GLY00.030-0.00620.157-0.131-0.1310.0000.0000.0000.000
83251PHE00.0020.02415.827-0.100-0.1000.0000.0000.0000.000
84252ARG10.8560.92018.624-1.316-1.3160.0000.0000.0000.000
85253ASP-1-0.697-0.74021.3610.8570.8570.0000.0000.0000.000
86254LEU0-0.0170.01720.237-0.107-0.1070.0000.0000.0000.000
87255THR00.0370.00823.4450.0350.0350.0000.0000.0000.000
88256SER00.0340.01921.7360.0380.0380.0000.0000.0000.000
89257GLU-1-0.703-0.72419.6140.3260.3260.0000.0000.0000.000
90258ASP-1-0.740-0.84918.5640.4910.4910.0000.0000.0000.000
91259GLN0-0.010-0.00718.0700.1280.1280.0000.0000.0000.000
92260ILE00.0090.00714.1720.0900.0900.0000.0000.0000.000
93261VAL0-0.017-0.00313.978-0.052-0.0520.0000.0000.0000.000
94262LEU00.0070.02814.218-0.078-0.0780.0000.0000.0000.000
95263LEU0-0.0150.02511.3600.0670.0670.0000.0000.0000.000
96264LYS10.7800.8889.560-0.166-0.1660.0000.0000.0000.000
97265SER0-0.041-0.0389.235-0.232-0.2320.0000.0000.0000.000
98266SER0-0.009-0.03211.0620.0400.0400.0000.0000.0000.000
99267ALA00.0340.0147.9730.1300.1300.0000.0000.0000.000
102270VAL00.0240.0106.6100.4730.4730.0000.0000.0000.000
109277GLU-1-0.681-0.7294.8303.0753.0750.0000.0000.0000.000
112280THR0-0.013-0.0036.4121.1051.1050.0000.0000.0000.000
113281MET00.0630.0539.943-0.102-0.1020.0000.0000.0000.000
114282ASP-1-0.681-0.70812.509-0.958-0.9580.0000.0000.0000.000
115283ASP-1-0.694-0.73411.221-2.405-2.4050.0000.0000.0000.000
116284MET0-0.0630.0369.859-0.197-0.1970.0000.0000.0000.000
117285SER00.006-0.0106.570-0.346-0.3460.0000.0000.0000.000
122290ASN00.0060.0218.9480.5820.5820.0000.0000.0000.000
123291GLN00.0210.04210.063-0.759-0.7590.0000.0000.0000.000
124292ASP-1-0.713-0.74310.711-2.536-2.5360.0000.0000.0000.000
125293TYR0-0.045-0.0415.918-0.332-0.3320.0000.0000.0000.000
126294LYS10.7910.8946.1861.6221.6220.0000.0000.0000.000
129297VAL00.005-0.0085.305-0.355-0.3550.0000.0000.0000.000
130298SER00.001-0.0056.851-0.081-0.0810.0000.0000.0000.000
134302LYS10.7420.8698.0232.0792.0790.0000.0000.0000.000
139307LEU00.027-0.0106.660-0.174-0.1740.0000.0000.0000.000
140308GLU-1-0.744-0.7348.629-0.764-0.7640.0000.0000.0000.000
144312PRO0-0.014-0.0038.3660.0180.0180.0000.0000.0000.000
146314ILE00.0040.0006.4100.0700.0700.0000.0000.0000.000
147315LYS10.7920.9068.3551.0821.0820.0000.0000.0000.000
148316PHE00.0080.0245.8810.1780.1780.0000.0000.0000.000
150318VAL00.0290.0008.5330.2160.2160.0000.0000.0000.000
151319GLY00.0190.00612.2140.1640.1640.0000.0000.0000.000
152320LEU0-0.018-0.0129.1260.1790.1790.0000.0000.0000.000
153321LYS10.8050.9078.7151.0001.0000.0000.0000.0000.000
154322LYS10.7790.90013.1920.3450.3450.0000.0000.0000.000
155323LEU00.0010.02315.1860.0510.0510.0000.0000.0000.000
156324ASN0-0.0380.03415.1410.0510.0510.0000.0000.0000.000
157325LEU00.0290.03212.7200.0670.0670.0000.0000.0000.000
158326HIS10.8510.92714.128-0.882-0.8820.0000.0000.0000.000
159327GLU-1-0.713-0.78811.4193.2043.2040.0000.0000.0000.000
160328GLU-1-0.713-0.80813.5981.9021.9020.0000.0000.0000.000
161329GLU-1-0.768-0.86816.1030.9850.9850.0000.0000.0000.000
162330HIS00.0210.0097.2840.7560.7560.0000.0000.0000.000
163331VAL0-0.013-0.00910.7730.2250.2250.0000.0000.0000.000
164332LEU00.001-0.00412.674-0.059-0.0590.0000.0000.0000.000
165333LEU00.0020.00912.716-0.127-0.1270.0000.0000.0000.000
166334MET0-0.022-0.0097.9680.4190.4190.0000.0000.0000.000
167335ALA00.0150.00911.523-0.187-0.1870.0000.0000.0000.000
168336ILE0-0.007-0.00314.427-0.224-0.2240.0000.0000.0000.000
169337CYS0-0.0310.00911.713-0.180-0.1800.0000.0000.0000.000
170338ILE00.0350.01910.233-0.217-0.2170.0000.0000.0000.000
171339VAL0-0.039-0.02113.937-0.231-0.2310.0000.0000.0000.000
172340SER0-0.013-0.00916.901-0.105-0.1050.0000.0000.0000.000
173341PRO0-0.013-0.00818.825-0.050-0.0500.0000.0000.0000.000
174342ASP-1-0.692-0.73619.1530.4140.4140.0000.0000.0000.000
175343ARG10.8060.88312.392-0.646-0.6460.0000.0000.0000.000
176344PRO00.0060.01914.4140.0020.0020.0000.0000.0000.000
177345GLY0-0.002-0.00417.2350.0330.0330.0000.0000.0000.000
178346VAL0-0.0280.00718.7610.0150.0150.0000.0000.0000.000
179347GLN00.0770.10220.927-0.052-0.0520.0000.0000.0000.000
180348ASP-1-0.692-0.77324.3670.4680.4680.0000.0000.0000.000
181349ALA00.0430.02124.2680.0530.0530.0000.0000.0000.000
182350ALA00.0360.03225.2500.0310.0310.0000.0000.0000.000
183351LEU0-0.072-0.01025.1240.0280.0280.0000.0000.0000.000
184352ILE00.0290.01220.7300.0620.0620.0000.0000.0000.000
185353GLU-1-0.688-0.70722.7810.5100.5100.0000.0000.0000.000
186354ALA00.0090.01324.9240.0280.0280.0000.0000.0000.000
187355ILE0-0.0120.00520.4530.0410.0410.0000.0000.0000.000
188356GLN00.0150.00618.7600.0030.0030.0000.0000.0000.000
189357ASP-1-0.737-0.73821.7330.6110.6110.0000.0000.0000.000
190358ARG10.7900.88923.519-0.947-0.9470.0000.0000.0000.000
191359LEU0-0.0090.00717.7650.0550.0550.0000.0000.0000.000
192360SER00.025-0.00621.2400.0270.0270.0000.0000.0000.000
193361ASN00.0100.02022.447-0.046-0.0460.0000.0000.0000.000
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