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: R1V68

Calculation Name: 4OKW-A-MD59-11000ps

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 -12855889.239319
FMO2-HF: Nuclear repulsion 12615777.395413
FMO2-HF: Total energy -240111.843907
FMO2-MP2: Total energy -240751.640616


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.
-122.924-96.475114.096-46.169-94.382-0.059


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.
-122.924-96.475114.096-46.169-94.3820.059
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 : 0.058 / q_NPA : 0.003
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 00.023-0.00527.151-0.004-0.0040.0000.0000.0000.000
2A673PHE 0-0.022-0.01221.0190.0640.0640.0000.0000.0000.000
3A674LEU 0-0.005-0.01420.5180.0860.0860.0000.0000.0000.000
4A675ASN 0-0.0100.01621.3310.1300.1300.0000.0000.0000.000
5A676VAL 00.0230.02820.9760.0410.0410.0000.0000.0000.000
6A677LEU 0-0.022-0.00417.5310.0850.0850.0000.0000.0000.000
7A678GLU -1-0.680-0.78517.0171.2741.2740.0000.0000.0000.000
8A679ALA 0-0.0170.01918.0190.0750.0750.0000.0000.0000.000
9A680ILE 00.0090.02316.4780.0220.0220.0000.0000.0000.000
10A681GLU -1-0.685-0.76810.7953.2703.2700.0000.0000.0000.000
11A682PRO 0-0.0080.02510.004-0.195-0.1950.0000.0000.0000.000
12A683GLY 00.0630.05711.5440.2500.2500.0000.0000.0000.000
13A684VAL 0-0.0130.0119.9280.5350.5350.0000.0000.0000.000
14A685VAL 0-0.0290.0066.731-0.427-0.4270.0000.0000.0000.000
15A686CYS 0-0.035-0.0167.3570.6930.6930.0000.0000.0000.000
16A687ALA 00.019-0.0016.294-0.275-0.2750.0000.0000.0000.000
17A688GLY 00.0230.0247.506-0.351-0.3510.0000.0000.0000.000
18A689HIS 10.8290.9319.4201.1571.1570.0000.0000.0000.000
19A690ASP -1-0.705-0.79411.295-0.146-0.1460.0000.0000.0000.000
20A691ASN 0-0.061-0.04412.804-0.188-0.1880.0000.0000.0000.000
21A692ASN 00.0390.03316.0990.1110.1110.0000.0000.0000.000
22A693GLN 00.0750.07016.3800.0550.0550.0000.0000.0000.000
23A694PRO 00.0330.03417.2190.0050.0050.0000.0000.0000.000
24A695ASP -1-0.767-0.80913.509-0.758-0.7580.0000.0000.0000.000
25A696SER 0-0.012-0.01113.675-0.060-0.0600.0000.0000.0000.000
26A697PHE 00.0430.0058.044-0.299-0.2990.0000.0000.0000.000
27A698ALA 00.0350.0068.688-0.732-0.7320.0000.0000.0000.000
28A699ALA 00.0060.0269.188-0.486-0.4860.0000.0000.0000.000
29A700LEU 0-0.020-0.0018.135-0.042-0.0420.0000.0000.0000.000
30A701LEU 00.0120.0084.115-0.786-0.5650.000-0.014-0.2070.000
31A702SER 00.0000.0044.280-2.783-2.659-0.001-0.016-0.1070.000
32A703SER 00.003-0.0046.3160.7180.7180.0000.0000.0000.000
33A704LEU 0-0.0140.0002.287-3.3530.1961.815-1.097-4.2670.010
34A705ASN 00.0020.0351.598-32.790-37.87225.534-11.302-9.150-0.076
35A706GLU -1-0.696-0.7953.0305.3054.8160.0921.039-0.6430.000
36A707LEU 0-0.034-0.0132.435-1.1110.4701.199-0.521-2.2590.001
37A708GLY 00.0510.0192.495-3.166-0.4681.908-1.753-2.8530.004
38A709GLU -1-0.718-0.8233.2591.1840.8730.0830.898-0.6710.001
39A710ARG 10.7560.8536.359-0.341-0.3410.0000.0000.0000.000
40A711GLN 00.004-0.0212.209-1.866-2.0925.682-1.760-3.6960.008
41A712LEU 00.0220.0295.8010.1110.1110.0000.0000.0000.000
42A713VAL 0-0.046-0.0208.226-0.270-0.2700.0000.0000.0000.000
43A714HIS 10.8530.9349.079-1.778-1.7780.0000.0000.0000.000
44A715VAL 00.0410.0168.946-0.053-0.0530.0000.0000.0000.000
45A716VAL 0-0.0010.00210.777-0.181-0.1810.0000.0000.0000.000
46A717LYS 10.7900.91013.029-1.002-1.0020.0000.0000.0000.000
47A718TRP 0-0.024-0.00912.149-0.045-0.0450.0000.0000.0000.000
48A719ALA 00.0330.01213.120-0.083-0.0830.0000.0000.0000.000
49A720LYS 10.8450.92715.229-0.605-0.6050.0000.0000.0000.000
50A721ALA 0-0.0140.02517.927-0.103-0.1030.0000.0000.0000.000
51A722LEU 00.0160.03216.028-0.014-0.0140.0000.0000.0000.000
52A723PRO 00.0120.01119.693-0.104-0.1040.0000.0000.0000.000
53A724GLY 00.0860.06122.0590.0200.0200.0000.0000.0000.000
54A725PHE 00.0030.01913.570-0.055-0.0550.0000.0000.0000.000
55A726ARG 10.7860.86619.160-0.498-0.4980.0000.0000.0000.000
56A727ASN 00.0220.05321.208-0.015-0.0150.0000.0000.0000.000
57A728LEU 00.0010.02516.191-0.047-0.0470.0000.0000.0000.000
58A729HIS 10.8790.95318.777-0.042-0.0420.0000.0000.0000.000
59A730VAL 00.0260.02517.1720.0130.0130.0000.0000.0000.000
60A731ASP -1-0.723-0.83715.201-0.075-0.0750.0000.0000.0000.000
61A732ASP -1-0.753-0.84213.8310.0050.0050.0000.0000.0000.000
62A733GLN 00.0120.01213.267-0.009-0.0090.0000.0000.0000.000
63A734MET 0-0.0420.01611.3980.0550.0550.0000.0000.0000.000
64A735ALA 00.0240.0229.283-0.003-0.0030.0000.0000.0000.000
65A736VAL 0-0.011-0.0028.5430.0000.0000.0000.0000.0000.000
66A737ILE 00.0130.0237.8780.1030.1030.0000.0000.0000.000
67A738GLN 0-0.009-0.0115.092-0.0880.006-0.001-0.004-0.0900.000
68A739TYR 0-0.004-0.0073.8060.1860.3610.002-0.044-0.1340.000
69A740SER 0-0.005-0.0106.028-0.165-0.1650.0000.0000.0000.000
70A741TRP 00.0100.0113.081-2.668-0.1910.747-0.608-2.6160.004
71A742MET 0-0.0050.0052.434-3.7240.1744.916-1.921-6.8920.009
72A743GLY 00.0210.0003.6222.7553.1100.017-0.056-0.317-0.001
73A744LEU 0-0.034-0.0186.3000.8940.8940.0000.0000.0000.000
74A745MET 0-0.075-0.0082.194-5.233-3.20811.529-2.662-10.8920.019
75A746VAL 00.0160.0132.6071.3564.5351.882-1.795-3.2670.012
76A747PHE 00.010-0.0073.633-0.402-0.1140.041-0.042-0.2870.002
77A748ALA 00.0130.0055.332-0.717-0.699-0.001-0.006-0.0110.000
78A749MET 0-0.0220.0162.528-5.229-2.8572.376-1.352-3.3970.012
79A750GLY 00.0540.0284.427-2.759-2.5790.003-0.048-0.1350.000
80A751TRP 00.0210.0067.267-0.988-0.9880.0000.0000.0000.000
81A752ARG 10.8100.9092.346-17.380-18.3683.148-0.657-1.5040.008
82A753SER 00.005-0.0177.197-1.031-1.0310.0000.0000.0000.000
83A754PHE 0-0.0270.0219.636-0.710-0.7100.0000.0000.0000.000
84A755THR 0-0.018-0.00411.615-0.394-0.3940.0000.0000.0000.000
85A756ASN 0-0.0140.01810.7020.0590.0590.0000.0000.0000.000
86A757VAL 00.0330.03911.557-0.270-0.2700.0000.0000.0000.000
87A758ASN 00.0100.03314.348-0.201-0.2010.0000.0000.0000.000
88A759SER 00.030-0.00211.868-0.063-0.0630.0000.0000.0000.000
89A760ARG 10.7670.88912.939-0.862-0.8620.0000.0000.0000.000
90A761MET 0-0.0080.02012.059-0.346-0.3460.0000.0000.0000.000
91A762LEU 00.0040.0056.1730.2540.2540.0000.0000.0000.000
92A763TYR 00.0230.0067.024-0.833-0.8330.0000.0000.0000.000
93A764PHE 00.0120.0012.564-1.8882.0032.578-1.622-4.8470.015
94A765ALA 00.0270.0153.9202.1202.6260.019-0.105-0.4200.000
95A766PRO 00.0290.0266.729-0.483-0.4830.0000.0000.0000.000
96A767ASP -1-0.734-0.8279.1990.1890.1890.0000.0000.0000.000
97A768LEU 0-0.034-0.0225.118-0.645-0.6450.0000.0000.0000.000
98A769VAL 00.0130.0227.7310.7460.7460.0000.0000.0000.000
99A770PHE 00.020-0.0047.359-0.542-0.5420.0000.0000.0000.000
100A771ASN 00.0550.02410.8110.2490.2490.0000.0000.0000.000
101A772GLU -1-0.676-0.77012.8890.3360.3360.0000.0000.0000.000
102A773TYR 0-0.0010.00914.454-0.174-0.1740.0000.0000.0000.000
103A774ARG 10.7860.87911.566-0.151-0.1510.0000.0000.0000.000
104A775MET 0-0.0060.0019.156-0.361-0.3610.0000.0000.0000.000
105A776HIS 10.8380.93110.9550.3340.3340.0000.0000.0000.000
106A777LYS 10.8210.91912.5010.8770.8770.0000.0000.0000.000
107A778SER 00.004-0.0016.840-0.311-0.3110.0000.0000.0000.000
108A779ARG 10.7990.8737.6171.5601.5600.0000.0000.0000.000
109A780MET 00.0080.0304.004-1.214-0.7850.003-0.046-0.3860.000
110A781TYR 0-0.005-0.0048.5950.7150.7150.0000.0000.0000.000
111A782SER 00.004-0.00210.9510.3120.3120.0000.0000.0000.000
112A783GLN 00.0710.0306.7410.3060.3060.0000.0000.0000.000
113A784CYS 0-0.051-0.0256.8940.8440.8440.0000.0000.0000.000
114A785VAL 00.0100.0127.8460.4290.4290.0000.0000.0000.000
115A786ARG 10.7980.8769.235-0.372-0.3720.0000.0000.0000.000
116A787MET 0-0.0110.0043.434-0.3590.9560.550-0.657-1.2080.007
117A788ARG 10.8340.9057.543-0.772-0.7720.0000.0000.0000.000
118A789HIS 10.8370.93510.280-1.243-1.2430.0000.0000.0000.000
119A790LEU 00.005-0.0028.161-0.050-0.0500.0000.0000.0000.000
120A791SER 00.006-0.0339.0670.1350.1350.0000.0000.0000.000
121A792GLN 0-0.006-0.00510.652-0.330-0.3300.0000.0000.0000.000
122A793GLU -1-0.704-0.79213.7450.9570.9570.0000.0000.0000.000
123A794PHE 0-0.0030.0059.341-0.215-0.2150.0000.0000.0000.000
124A795GLY 00.0520.03514.877-0.149-0.1490.0000.0000.0000.000
125A796TRP 0-0.033-0.00116.678-0.132-0.1320.0000.0000.0000.000
126A797LEU 00.0010.01017.351-0.143-0.1430.0000.0000.0000.000
127A798GLN 00.0350.04819.773-0.067-0.0670.0000.0000.0000.000
128A799ILE 0-0.0330.00915.626-0.059-0.0590.0000.0000.0000.000
129A800THR 00.0280.01818.1740.1080.1080.0000.0000.0000.000
130A801PRO 00.0040.00016.1460.1130.1130.0000.0000.0000.000
131A802GLN 00.0350.02016.6760.1530.1530.0000.0000.0000.000
132A803GLU -1-0.689-0.80418.8991.0891.0890.0000.0000.0000.000
133A804PHE 00.001-0.0019.4410.0270.0270.0000.0000.0000.000
134A805LEU 0-0.0150.00313.9370.1130.1130.0000.0000.0000.000
135A806CYS 00.0190.01815.507-0.040-0.0400.0000.0000.0000.000
136A807MET 0-0.0230.00414.515-0.090-0.0900.0000.0000.0000.000
137A808LYS 10.7980.8739.158-3.035-3.0350.0000.0000.0000.000
138A809ALA 00.0090.00112.834-0.033-0.0330.0000.0000.0000.000
139A810LEU 00.0090.00315.572-0.167-0.1670.0000.0000.0000.000
140A811LEU 0-0.0330.0129.270-0.146-0.1460.0000.0000.0000.000
141A812LEU 00.0010.02810.991-0.140-0.1400.0000.0000.0000.000
142A813PHE 00.0100.01112.167-0.204-0.2040.0000.0000.0000.000
143A814SER 00.016-0.00312.772-0.079-0.0790.0000.0000.0000.000
144A815ILE 0-0.040-0.0118.106-0.043-0.0430.0000.0000.0000.000
145A816ILE 00.0030.02511.3620.0110.0110.0000.0000.0000.000
146A817PRO 00.0370.02112.832-0.047-0.0470.0000.0000.0000.000
147A818VAL 00.0040.03314.3170.0790.0790.0000.0000.0000.000
148A819ASP -1-0.741-0.79617.406-0.175-0.1750.0000.0000.0000.000
149A820GLY 00.0540.04417.8290.0180.0180.0000.0000.0000.000
150A821LEU 00.0040.00913.593-0.052-0.0520.0000.0000.0000.000
151A822LYS 10.8270.91217.2550.1490.1490.0000.0000.0000.000
152A823ASN 0-0.032-0.00219.770-0.002-0.0020.0000.0000.0000.000
153A824GLN 00.0380.01818.4150.0030.0030.0000.0000.0000.000
154A825LYS 10.8070.92121.003-0.070-0.0700.0000.0000.0000.000
155A826PHE 00.0330.02922.2640.0260.0260.0000.0000.0000.000
156A827PHE 00.0530.03714.6550.0430.0430.0000.0000.0000.000
157A828ASP -1-0.733-0.81120.0010.2770.2770.0000.0000.0000.000
158A829GLU -1-0.727-0.78122.3520.3830.3830.0000.0000.0000.000
159A830LEU 0-0.0060.01618.8040.0290.0290.0000.0000.0000.000
160A831ARG 10.8190.87616.925-0.564-0.5640.0000.0000.0000.000
161A832MET 0-0.064-0.00420.6690.0410.0410.0000.0000.0000.000
162A833ASN 00.0480.03424.2220.0090.0090.0000.0000.0000.000
163A834TYR 00.025-0.01319.0610.0660.0660.0000.0000.0000.000
164A835ILE 0-0.030-0.00121.3680.0850.0850.0000.0000.0000.000
165A836LYS 10.8220.92422.864-0.433-0.4330.0000.0000.0000.000
166A837GLU -1-0.680-0.77423.3300.6720.6720.0000.0000.0000.000
167A838LEU 00.0190.02119.2260.0330.0330.0000.0000.0000.000
168A839ASP -1-0.711-0.81822.6480.5780.5780.0000.0000.0000.000
169A840ARG 10.8080.89625.841-0.603-0.6030.0000.0000.0000.000
170A841ILE 0-0.0030.00521.715-0.023-0.0230.0000.0000.0000.000
171A842ILE 0-0.005-0.00522.614-0.001-0.0010.0000.0000.0000.000
172A843ALA 00.0020.01726.088-0.037-0.0370.0000.0000.0000.000
173A844CYS 0-0.060-0.01626.937-0.020-0.0200.0000.0000.0000.000
174A845LYS 10.8410.92525.615-0.792-0.7920.0000.0000.0000.000
175A846ARG 10.7790.89123.356-0.880-0.8800.0000.0000.0000.000
176A847LYS 10.8120.93231.021-0.452-0.4520.0000.0000.0000.000
177A848ASN 00.0540.02432.5400.0340.0340.0000.0000.0000.000
178A849PRO 0-0.0240.01632.998-0.024-0.0240.0000.0000.0000.000
179A850THR 00.0650.01232.7230.0280.0280.0000.0000.0000.000
180A851SER 0-0.038-0.02329.5530.0170.0170.0000.0000.0000.000
181A852CYS 0-0.0350.02028.3970.0490.0490.0000.0000.0000.000
182A853SER 00.0180.00827.6020.0350.0350.0000.0000.0000.000
183A854ARG 10.8400.90526.943-0.551-0.5510.0000.0000.0000.000
184A855ARG 10.7450.85321.344-0.977-0.9770.0000.0000.0000.000
185A856PHE 00.0440.02122.8300.0750.0750.0000.0000.0000.000
186A857TYR 00.0050.01822.5140.0320.0320.0000.0000.0000.000
187A858GLN 00.0310.02121.2320.0270.0270.0000.0000.0000.000
188A859LEU 00.0340.01218.3580.1020.1020.0000.0000.0000.000
189A860THR 00.0210.00817.4340.0860.0860.0000.0000.0000.000
190A861LYS 10.7750.89917.796-0.531-0.5310.0000.0000.0000.000
191A862LEU 00.0410.02812.9270.0060.0060.0000.0000.0000.000
192A863LEU 00.0430.02813.1350.1650.1650.0000.0000.0000.000
193A864ASP -1-0.722-0.83313.1310.7140.7140.0000.0000.0000.000
194A865SER 0-0.098-0.04413.041-0.006-0.0060.0000.0000.0000.000
195A866VAL 00.0460.0347.6920.0690.0690.0000.0000.0000.000
196A867GLN 00.0320.0198.842-0.086-0.0860.0000.0000.0000.000
197A868PRO 0-0.030-0.00510.688-0.212-0.2120.0000.0000.0000.000
198A869ILE 00.0340.0166.186-0.304-0.3040.0000.0000.0000.000
199A870ALA 00.0130.0106.4130.0300.0300.0000.0000.0000.000
200A871ARG 10.8250.9126.7030.1600.1600.0000.0000.0000.000
201A872GLU -1-0.747-0.8139.116-0.549-0.5490.0000.0000.0000.000
202A873LEU 00.0300.0082.928-2.210-0.7850.221-0.428-1.2180.002
203A874HIS 00.0120.0223.569-4.126-2.5080.112-0.491-1.239-0.001
204A875GLN 00.0030.0136.217-1.389-1.3890.0000.0000.0000.000
205A876PHE 0-0.0140.0063.160-0.703-0.0750.035-0.085-0.5790.000
206A877THR 00.026-0.0242.218-6.584-5.4475.538-1.789-4.887-0.015
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