FMODB

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

Last updated: 2024-07-23

All entries: 37450

Number of unique PDB entries: 7783

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FMODB ID: 1J88Z

Calculation Name: 4OKW-A-MD59-10300ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: r-bicalutamide

ligand 3-letter code: 198

PDB ID: 4OKW

Chain ID: A

ChEMBL ID: CHEMBL1871

UniProt ID: P10275

Base Structure: MD

Registration Date: 2019-08-13

Reference:

DOI:


IFIE MAP

IFIE Diagram


Modeling method
Optimization Other
Restraint Other
Protonation Based on pKa values evaluated by PROPKA
Complement Complement by fitting two structures using the Gromacs program g_confrms command.
Water Crystal waters in PDB
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 2032
LigandCharge 198=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12852515.018201
FMO2-HF: Nuclear repulsion 12612403.43256
FMO2-HF: Total energy -240111.585641
FMO2-MP2: Total energy -240751.396735


3D Structure
Snapshot
 
Ligand structure

198

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.
-125.150-101.952114.155-44.524-92.830-0.052


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:198 )


Summations of interaction energy for fragment #2032(B:2703:198 )
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.
-125.15-101.952114.155-44.524-92.830.052
Interaction energy analysis for fragmet #2032(B:2703:198 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.012
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].
1A672ILE 00.016-0.01826.899-0.008-0.0080.0000.0000.0000.000
2A673PHE 0-0.060-0.01820.6260.0680.0680.0000.0000.0000.000
3A674LEU 0-0.023-0.01620.0870.0910.0910.0000.0000.0000.000
4A675ASN 00.0340.05921.1270.1310.1310.0000.0000.0000.000
5A676VAL 00.0170.02420.7150.0320.0320.0000.0000.0000.000
6A677LEU 0-0.032-0.00917.2730.0940.0940.0000.0000.0000.000
7A678GLU -1-0.695-0.79616.7701.3741.3740.0000.0000.0000.000
8A679ALA 0-0.0040.03217.9910.0590.0590.0000.0000.0000.000
9A680ILE 0-0.0200.00016.0490.0340.0340.0000.0000.0000.000
10A681GLU -1-0.697-0.78110.4063.7103.7100.0000.0000.0000.000
11A682PRO 00.0050.0239.841-0.174-0.1740.0000.0000.0000.000
12A683GLY 00.0710.06211.3910.3010.3010.0000.0000.0000.000
13A684VAL 00.0150.02210.0570.6210.6210.0000.0000.0000.000
14A685VAL 0-0.039-0.0036.624-0.433-0.4330.0000.0000.0000.000
15A686CYS 00.0150.0267.4830.5040.5040.0000.0000.0000.000
16A687ALA 0-0.026-0.0236.263-0.239-0.2390.0000.0000.0000.000
17A688GLY 00.0320.0257.544-0.412-0.4120.0000.0000.0000.000
18A689HIS 10.7660.8999.3231.4461.4460.0000.0000.0000.000
19A690ASP -1-0.679-0.78211.178-0.243-0.2430.0000.0000.0000.000
20A691ASN 0-0.034-0.03012.792-0.172-0.1720.0000.0000.0000.000
21A692ASN 0-0.0060.03316.1080.1340.1340.0000.0000.0000.000
22A693GLN 00.0390.04516.3090.0490.0490.0000.0000.0000.000
23A694PRO 00.0400.04416.948-0.033-0.0330.0000.0000.0000.000
24A695ASP -1-0.737-0.80513.513-0.920-0.9200.0000.0000.0000.000
25A696SER 0-0.037-0.01913.549-0.038-0.0380.0000.0000.0000.000
26A697PHE 00.0270.0027.958-0.329-0.3290.0000.0000.0000.000
27A698ALA 00.0350.0148.740-0.740-0.7400.0000.0000.0000.000
28A699ALA 00.0040.0219.250-0.545-0.5450.0000.0000.0000.000
29A700LEU 0-0.047-0.0168.028-0.021-0.0210.0000.0000.0000.000
30A701LEU 00.0040.0044.159-0.846-0.6390.000-0.013-0.1940.000
31A702SER 00.0330.0204.304-2.786-2.667-0.001-0.015-0.1040.000
32A703SER 00.0070.0026.3830.9190.9190.0000.0000.0000.000
33A704LEU 0-0.0030.0102.421-3.4400.1781.685-1.084-4.2190.010
34A705ASN 00.0080.0311.621-35.412-39.39424.644-11.065-9.597-0.079
35A706GLU -1-0.688-0.7683.0005.5934.7830.1131.396-0.6990.000
36A707LEU 0-0.029-0.0132.273-1.1420.4161.720-0.622-2.6570.001
37A708GLY 00.0460.0162.509-2.838-0.1742.185-1.880-2.9700.002
38A709GLU -1-0.687-0.8113.2391.3220.7450.0841.186-0.6930.001
39A710ARG 10.7520.8496.2660.1000.1000.0000.0000.0000.000
40A711GLN 00.014-0.0212.053-2.350-4.8009.108-2.335-4.3230.009
41A712LEU 00.0310.0345.6000.2310.2310.0000.0000.0000.000
42A713VAL 0-0.019-0.0068.198-0.235-0.2350.0000.0000.0000.000
43A714HIS 10.8320.9149.108-1.755-1.7550.0000.0000.0000.000
44A715VAL 00.0270.0208.342-0.016-0.0160.0000.0000.0000.000
45A716VAL 00.0020.00010.544-0.213-0.2130.0000.0000.0000.000
46A717LYS 10.7420.86812.848-1.032-1.0320.0000.0000.0000.000
47A718TRP 00.0010.00212.092-0.031-0.0310.0000.0000.0000.000
48A719ALA 00.0350.01713.135-0.095-0.0950.0000.0000.0000.000
49A720LYS 10.7990.88815.253-0.652-0.6520.0000.0000.0000.000
50A721ALA 00.0090.01217.944-0.099-0.0990.0000.0000.0000.000
51A722LEU 00.0140.03416.082-0.020-0.0200.0000.0000.0000.000
52A723PRO 00.0200.01319.492-0.107-0.1070.0000.0000.0000.000
53A724GLY 00.0760.06122.0600.0240.0240.0000.0000.0000.000
54A725PHE 00.0080.01813.655-0.059-0.0590.0000.0000.0000.000
55A726ARG 10.7590.86019.238-0.558-0.5580.0000.0000.0000.000
56A727ASN 00.0180.02921.262-0.026-0.0260.0000.0000.0000.000
57A728LEU 00.0040.02716.223-0.048-0.0480.0000.0000.0000.000
58A729HIS 10.8920.95018.853-0.078-0.0780.0000.0000.0000.000
59A730VAL 00.0140.01417.4120.0230.0230.0000.0000.0000.000
60A731ASP -1-0.720-0.83415.295-0.047-0.0470.0000.0000.0000.000
61A732ASP -1-0.755-0.84113.8780.0800.0800.0000.0000.0000.000
62A733GLN 00.0080.00913.3120.0040.0040.0000.0000.0000.000
63A734MET 0-0.051-0.01611.4620.0850.0850.0000.0000.0000.000
64A735ALA 00.0270.0219.4510.0220.0220.0000.0000.0000.000
65A736VAL 0-0.0070.0028.5710.0230.0230.0000.0000.0000.000
66A737ILE 00.0000.0207.8780.1360.1360.0000.0000.0000.000
67A738GLN 00.0060.0045.048-0.0090.085-0.001-0.004-0.0900.000
68A739TYR 00.0050.0003.7810.3420.5110.003-0.046-0.1250.000
69A740SER 0-0.012-0.0175.988-0.110-0.1100.0000.0000.0000.000
70A741TRP 00.0190.0153.165-2.6080.0140.640-0.637-2.6250.004
71A742MET 0-0.0080.0042.275-3.826-0.2245.888-2.172-7.3180.007
72A743GLY 0-0.014-0.0203.4942.8873.1670.024-0.007-0.298-0.001
73A744LEU 0-0.016-0.0126.3781.0291.0290.0000.0000.0000.000
74A745MET 0-0.0430.0022.155-5.468-3.67811.625-2.724-10.6910.017
75A746VAL 00.0090.0112.5880.9153.8151.720-1.578-3.0430.011
76A747PHE 0-0.003-0.0093.722-0.799-0.4890.031-0.086-0.2540.001
77A748ALA 00.002-0.0014.965-0.963-0.934-0.001-0.007-0.0210.000
78A749MET 0-0.0210.0162.538-5.777-3.2952.322-1.384-3.4200.011
79A750GLY 00.0470.0274.501-2.815-2.6540.002-0.042-0.1220.000
80A751TRP 00.0210.0097.324-1.052-1.0520.0000.0000.0000.000
81A752ARG 10.8110.9082.141-18.509-20.7485.124-1.050-1.8340.010
82A753SER 00.007-0.0127.091-1.102-1.1020.0000.0000.0000.000
83A754PHE 0-0.0600.0049.738-0.708-0.7080.0000.0000.0000.000
84A755THR 0-0.002-0.01811.525-0.392-0.3920.0000.0000.0000.000
85A756ASN 0-0.037-0.00810.7230.0690.0690.0000.0000.0000.000
86A757VAL 00.0220.02711.752-0.289-0.2890.0000.0000.0000.000
87A758ASN 00.0150.03914.478-0.284-0.2840.0000.0000.0000.000
88A759SER 00.015-0.00811.829-0.044-0.0440.0000.0000.0000.000
89A760ARG 10.7530.88212.901-0.882-0.8820.0000.0000.0000.000
90A761MET 0-0.0500.00212.052-0.368-0.3680.0000.0000.0000.000
91A762LEU 0-0.019-0.0056.0130.2850.2850.0000.0000.0000.000
92A763TYR 00.021-0.0087.428-0.900-0.9000.0000.0000.0000.000
93A764PHE 0-0.007-0.0122.450-1.6781.6423.190-1.541-4.9690.014
94A765ALA 00.0430.0234.2131.8512.2430.004-0.065-0.3330.000
95A766PRO 00.0150.0217.048-0.422-0.4220.0000.0000.0000.000
96A767ASP -1-0.722-0.8219.551-0.078-0.0780.0000.0000.0000.000
97A768LEU 0-0.025-0.0175.297-0.659-0.6590.0000.0000.0000.000
98A769VAL 00.0250.0208.1050.6920.6920.0000.0000.0000.000
99A770PHE 00.010-0.0127.404-0.537-0.5370.0000.0000.0000.000
100A771ASN 00.0550.03010.6230.2610.2610.0000.0000.0000.000
101A772GLU -1-0.698-0.79712.6070.4140.4140.0000.0000.0000.000
102A773TYR 00.0020.01014.249-0.128-0.1280.0000.0000.0000.000
103A774ARG 10.8000.88511.3220.0100.0100.0000.0000.0000.000
104A775MET 0-0.017-0.0038.892-0.348-0.3480.0000.0000.0000.000
105A776HIS 10.8050.91010.7550.4730.4730.0000.0000.0000.000
106A777LYS 10.8190.90912.5190.9150.9150.0000.0000.0000.000
107A778SER 00.0380.0176.804-0.117-0.1170.0000.0000.0000.000
108A779ARG 10.7790.8747.5991.5361.5360.0000.0000.0000.000
109A780MET 00.0120.0313.659-1.073-0.5640.005-0.059-0.4550.000
110A781TYR 00.009-0.0058.6090.7640.7640.0000.0000.0000.000
111A782SER 00.0030.00310.8360.3520.3520.0000.0000.0000.000
112A783GLN 00.0840.0296.7420.3700.3700.0000.0000.0000.000
113A784CYS 0-0.037-0.0206.8770.8450.8450.0000.0000.0000.000
114A785VAL 00.0110.0187.8270.3900.3900.0000.0000.0000.000
115A786ARG 10.7720.8699.125-0.551-0.5510.0000.0000.0000.000
116A787MET 00.0030.0133.378-0.4890.8610.626-0.700-1.2750.008
117A788ARG 10.8400.9107.483-0.840-0.8400.0000.0000.0000.000
118A789HIS 10.8300.93810.251-1.320-1.3200.0000.0000.0000.000
119A790LEU 0-0.014-0.0138.295-0.083-0.0830.0000.0000.0000.000
120A791SER 00.011-0.0228.9980.1670.1670.0000.0000.0000.000
121A792GLN 00.0200.02610.557-0.353-0.3530.0000.0000.0000.000
122A793GLU -1-0.704-0.80213.7351.0631.0630.0000.0000.0000.000
123A794PHE 0-0.0040.0049.356-0.209-0.2090.0000.0000.0000.000
124A795GLY 00.0320.03314.881-0.150-0.1500.0000.0000.0000.000
125A796TRP 0-0.004-0.00216.298-0.088-0.0880.0000.0000.0000.000
126A797LEU 0-0.0100.00817.387-0.138-0.1380.0000.0000.0000.000
127A798GLN 00.0000.02119.771-0.060-0.0600.0000.0000.0000.000
128A799ILE 0-0.0280.01615.707-0.072-0.0720.0000.0000.0000.000
129A800THR 00.0180.01317.9630.0700.0700.0000.0000.0000.000
130A801PRO 00.0130.00215.9650.1200.1200.0000.0000.0000.000
131A802GLN 00.0580.03316.4100.1750.1750.0000.0000.0000.000
132A803GLU -1-0.705-0.81018.6301.2221.2220.0000.0000.0000.000
133A804PHE 00.0160.0089.2130.0180.0180.0000.0000.0000.000
134A805LEU 0-0.0070.00713.4050.1780.1780.0000.0000.0000.000
135A806CYS 00.0270.01715.202-0.028-0.0280.0000.0000.0000.000
136A807MET 0-0.031-0.00314.548-0.098-0.0980.0000.0000.0000.000
137A808LYS 10.7960.8748.761-3.478-3.4780.0000.0000.0000.000
138A809ALA 00.000-0.00212.644-0.020-0.0200.0000.0000.0000.000
139A810LEU 00.0150.00415.347-0.147-0.1470.0000.0000.0000.000
140A811LEU 0-0.0330.0099.427-0.153-0.1530.0000.0000.0000.000
141A812LEU 00.0000.02710.958-0.120-0.1200.0000.0000.0000.000
142A813PHE 0-0.0040.00112.155-0.218-0.2180.0000.0000.0000.000
143A814SER 00.0110.00212.635-0.080-0.0800.0000.0000.0000.000
144A815ILE 0-0.059-0.0218.095-0.035-0.0350.0000.0000.0000.000
145A816ILE 00.0170.03011.3390.0180.0180.0000.0000.0000.000
146A817PRO 00.0350.01412.797-0.044-0.0440.0000.0000.0000.000
147A818VAL 0-0.0060.01814.3360.0710.0710.0000.0000.0000.000
148A819ASP -1-0.691-0.77917.433-0.147-0.1470.0000.0000.0000.000
149A820GLY 00.0340.04917.6840.0150.0150.0000.0000.0000.000
150A821LEU 0-0.025-0.01313.614-0.055-0.0550.0000.0000.0000.000
151A822LYS 10.8070.91017.4540.1160.1160.0000.0000.0000.000
152A823ASN 0-0.0070.00419.852-0.008-0.0080.0000.0000.0000.000
153A824GLN 00.0370.01918.1540.0120.0120.0000.0000.0000.000
154A825LYS 10.8400.92721.044-0.109-0.1090.0000.0000.0000.000
155A826PHE 00.0320.02322.1820.0320.0320.0000.0000.0000.000
156A827PHE 00.0390.02514.5710.0510.0510.0000.0000.0000.000
157A828ASP -1-0.671-0.77619.9390.3590.3590.0000.0000.0000.000
158A829GLU -1-0.703-0.76622.2230.4330.4330.0000.0000.0000.000
159A830LEU 0-0.0250.00718.6490.0300.0300.0000.0000.0000.000
160A831ARG 10.8320.88617.078-0.666-0.6660.0000.0000.0000.000
161A832MET 0-0.0150.02320.6360.0470.0470.0000.0000.0000.000
162A833ASN 00.0080.00524.2170.0100.0100.0000.0000.0000.000
163A834TYR 00.046-0.00219.0180.0730.0730.0000.0000.0000.000
164A835ILE 0-0.0200.00321.2840.0930.0930.0000.0000.0000.000
165A836LYS 10.8220.92023.053-0.496-0.4960.0000.0000.0000.000
166A837GLU -1-0.698-0.77723.1160.7650.7650.0000.0000.0000.000
167A838LEU 00.0040.01319.2160.0430.0430.0000.0000.0000.000
168A839ASP -1-0.718-0.80822.5900.6500.6500.0000.0000.0000.000
169A840ARG 10.8140.88525.824-0.690-0.6900.0000.0000.0000.000
170A841ILE 0-0.0140.00021.300-0.018-0.0180.0000.0000.0000.000
171A842ILE 0-0.020-0.01322.6810.0020.0020.0000.0000.0000.000
172A843ALA 00.0170.02626.004-0.041-0.0410.0000.0000.0000.000
173A844CYS 0-0.0600.00326.555-0.011-0.0110.0000.0000.0000.000
174A845LYS 10.8570.92825.297-0.855-0.8550.0000.0000.0000.000
175A846ARG 10.7810.90523.170-0.975-0.9750.0000.0000.0000.000
176A847LYS 10.8750.95130.837-0.504-0.5040.0000.0000.0000.000
177A848ASN 00.0250.00532.6370.0350.0350.0000.0000.0000.000
178A849PRO 0-0.0110.02632.312-0.027-0.0270.0000.0000.0000.000
179A850THR 00.010-0.01232.6880.0310.0310.0000.0000.0000.000
180A851SER 0-0.0070.00029.5040.0230.0230.0000.0000.0000.000
181A852CYS 0-0.040-0.00128.5310.0580.0580.0000.0000.0000.000
182A853SER 00.0170.00627.6560.0510.0510.0000.0000.0000.000
183A854ARG 10.8510.91526.909-0.616-0.6160.0000.0000.0000.000
184A855ARG 10.7270.85721.246-1.080-1.0800.0000.0000.0000.000
185A856PHE 00.0530.02622.8750.0850.0850.0000.0000.0000.000
186A857TYR 0-0.0060.01322.5620.0310.0310.0000.0000.0000.000
187A858GLN 00.0210.00121.1410.0320.0320.0000.0000.0000.000
188A859LEU 00.0160.00918.3580.1140.1140.0000.0000.0000.000
189A860THR 00.0250.00117.5040.0940.0940.0000.0000.0000.000
190A861LYS 10.7240.88718.046-0.645-0.6450.0000.0000.0000.000
191A862LEU 00.0600.03913.0160.0020.0020.0000.0000.0000.000
192A863LEU 00.0330.03413.3140.1920.1920.0000.0000.0000.000
193A864ASP -1-0.700-0.82213.1360.8820.8820.0000.0000.0000.000
194A865SER 0-0.098-0.03712.795-0.049-0.0490.0000.0000.0000.000
195A866VAL 00.0560.0437.7220.0320.0320.0000.0000.0000.000
196A867GLN 00.0440.0308.835-0.047-0.0470.0000.0000.0000.000
197A868PRO 0-0.057-0.02410.544-0.261-0.2610.0000.0000.0000.000
198A869ILE 00.0320.0236.152-0.358-0.3580.0000.0000.0000.000
199A870ALA 00.0430.0246.3180.0270.0270.0000.0000.0000.000
200A871ARG 10.7900.9006.493-0.041-0.0410.0000.0000.0000.000
201A872GLU -1-0.741-0.8238.976-0.417-0.4170.0000.0000.0000.000
202A873LEU 00.0270.0133.147-2.130-0.8720.083-0.334-1.0080.002
203A874HIS 00.0130.0223.417-4.458-2.4910.232-0.665-1.534-0.001
204A875GLN 00.0120.0136.095-1.369-1.3690.0000.0000.0000.000
205A876PHE 0-0.0200.0003.207-0.981-0.2980.043-0.101-0.6250.000
206A877THR 00.018-0.0362.328-7.036-4.8773.863-1.598-4.424-0.015
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