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FMODB

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

Last updated: 2024-04-05

All entries: 36946

Number of unique PDB entries: 7781

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FMODB ID: GQZ21

Calculation Name: 4OHA-A-MD59-10200ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: hydroxyflutamide

ligand 3-letter code: HFT

PDB ID: 4OHA

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 Other
Complement SWISS Model
Water Crystal waters in PDB
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 2032
LigandCharge HFT=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12777156.333757
FMO2-HF: Nuclear repulsion 12537808.258072
FMO2-HF: Total energy -239348.075686
FMO2-MP2: Total energy -239986.555784


3D Structure
Snapshot
 
Ligand structure

HFT

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.
-97.385-62.58464.277-31.578-67.498-0.021


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


Summations of interaction energy for fragment #2032(B:2703:HFT )
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.
-97.385-62.58464.277-31.578-67.4980.021
Interaction energy analysis for fragmet #2032(B:2703:HFT )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / 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 10.7670.88226.770-0.608-0.6080.0000.0000.0000.000
2A673PHE 00.0780.02420.5540.0330.0330.0000.0000.0000.000
3A674LEU 00.022-0.00120.2630.0620.0620.0000.0000.0000.000
4A675ASN 00.0190.01621.4010.1100.1100.0000.0000.0000.000
5A676VAL 00.0160.02121.0430.0090.0090.0000.0000.0000.000
6A677LEU 0-0.006-0.00417.2330.0400.0400.0000.0000.0000.000
7A678GLU -1-0.700-0.77716.8151.1021.1020.0000.0000.0000.000
8A679ALA 00.0120.02617.8520.0570.0570.0000.0000.0000.000
9A680ILE 0-0.0030.00916.086-0.024-0.0240.0000.0000.0000.000
10A681GLU -1-0.699-0.77810.8372.8402.8400.0000.0000.0000.000
11A682PRO 0-0.0220.00810.140-0.176-0.1760.0000.0000.0000.000
12A683GLY 00.0490.05011.8180.3250.3250.0000.0000.0000.000
13A684VAL 0-0.037-0.00410.0190.3990.3990.0000.0000.0000.000
14A685VAL 0-0.042-0.0046.916-0.539-0.5390.0000.0000.0000.000
15A686CYS 0-0.0120.0047.1670.5670.5670.0000.0000.0000.000
16A687ALA 0-0.001-0.0146.369-0.569-0.5690.0000.0000.0000.000
17A688GLY 00.0450.0357.762-0.692-0.6920.0000.0000.0000.000
18A689HIS 10.8080.9269.6991.7021.7020.0000.0000.0000.000
19A690ASP -1-0.686-0.79011.642-0.446-0.4460.0000.0000.0000.000
20A691ASN 0-0.008-0.02612.673-0.068-0.0680.0000.0000.0000.000
21A692ASN 0-0.0180.03416.2860.2100.2100.0000.0000.0000.000
22A693GLN 00.0060.03317.280-0.027-0.0270.0000.0000.0000.000
23A694PRO 00.0060.01917.7100.0010.0010.0000.0000.0000.000
24A695ASP -1-0.742-0.81713.347-0.660-0.6600.0000.0000.0000.000
25A696SER 0-0.008-0.00213.4480.0330.0330.0000.0000.0000.000
26A697PHE 00.016-0.0117.290-0.249-0.2490.0000.0000.0000.000
27A698ALA 00.0410.0168.617-0.591-0.5910.0000.0000.0000.000
28A699ALA 00.0340.0348.654-0.782-0.7820.0000.0000.0000.000
29A700LEU 0-0.028-0.0127.908-0.319-0.3190.0000.0000.0000.000
30A701LEU 00.0130.0153.063-1.106-0.5890.089-0.090-0.5160.000
31A702SER 00.0190.0103.826-4.200-3.9770.001-0.073-0.1510.000
32A703SER 00.014-0.0025.896-0.480-0.4800.0000.0000.0000.000
33A704LEU 0-0.050-0.0082.435-3.862-0.2791.712-1.231-4.0650.012
34A705ASN 0-0.0060.0351.725-36.120-37.26717.491-7.757-8.587-0.071
35A706GLU -1-0.690-0.7803.239-2.689-2.6170.0750.319-0.4660.001
36A707LEU 0-0.040-0.0152.283-2.0320.0681.275-0.655-2.7200.001
37A708GLY 00.0240.0032.726-1.2170.5940.668-0.993-1.487-0.006
38A709GLU -1-0.700-0.8303.0780.3840.0870.1530.501-0.3560.000
39A710ARG 10.7740.8666.5473.6483.6480.0000.0000.0000.000
40A711GLN 00.025-0.0092.179-1.127-0.1865.998-2.303-4.6350.000
41A712LEU 0-0.0080.0156.1521.1831.1830.0000.0000.0000.000
42A713VAL 00.0020.0088.5660.5470.5470.0000.0000.0000.000
43A714HIS 10.8160.8959.082-0.040-0.0400.0000.0000.0000.000
44A715VAL 00.0070.0107.4700.2950.2950.0000.0000.0000.000
45A716VAL 0-0.004-0.00410.5440.0620.0620.0000.0000.0000.000
46A717LYS 10.7990.89013.9010.2020.2020.0000.0000.0000.000
47A718TRP 00.0010.00112.1570.0600.0600.0000.0000.0000.000
48A719ALA 00.0440.01714.118-0.035-0.0350.0000.0000.0000.000
49A720LYS 10.8090.90415.6480.0220.0220.0000.0000.0000.000
50A721ALA 0-0.0080.01918.041-0.066-0.0660.0000.0000.0000.000
51A722LEU 00.0000.01915.3390.0140.0140.0000.0000.0000.000
52A723PRO 0-0.006-0.00619.455-0.091-0.0910.0000.0000.0000.000
53A724GLY 00.0800.05022.7860.0380.0380.0000.0000.0000.000
54A725PHE 0-0.0140.00517.657-0.028-0.0280.0000.0000.0000.000
55A726ARG 10.8320.90921.959-0.313-0.3130.0000.0000.0000.000
56A727ASN 00.0020.01924.598-0.017-0.0170.0000.0000.0000.000
57A728LEU 0-0.0010.01920.985-0.029-0.0290.0000.0000.0000.000
58A729HIS 10.9060.96025.101-0.047-0.0470.0000.0000.0000.000
59A730VAL 00.0560.02322.3690.0210.0210.0000.0000.0000.000
60A731ASP -1-0.717-0.83221.293-0.140-0.1400.0000.0000.0000.000
61A732ASP -1-0.757-0.85120.1920.1300.1300.0000.0000.0000.000
62A733GLN 0-0.0030.01219.6800.0510.0510.0000.0000.0000.000
63A734MET 0-0.021-0.01017.0570.0310.0310.0000.0000.0000.000
64A735ALA 00.0280.02415.515-0.027-0.0270.0000.0000.0000.000
65A736VAL 0-0.009-0.00415.0000.0660.0660.0000.0000.0000.000
66A737ILE 00.0190.02312.3270.2730.2730.0000.0000.0000.000
67A738GLN 0-0.0120.00511.0000.3450.3450.0000.0000.0000.000
68A739TYR 00.0160.01710.158-0.045-0.0450.0000.0000.0000.000
69A740SER 0-0.012-0.00110.7590.3290.3290.0000.0000.0000.000
70A741TRP 00.0340.0132.9180.5461.3820.140-0.121-0.8550.000
71A742MET 00.0030.0122.581-1.0171.3591.134-0.926-2.5840.011
72A743GLY 00.012-0.0014.2561.9201.991-0.001-0.004-0.0660.000
73A744LEU 0-0.030-0.0186.6590.4510.4510.0000.0000.0000.000
74A745MET 0-0.068-0.0062.454-6.072-3.3377.620-2.136-8.2180.019
75A746VAL 00.0290.0182.5951.6654.4103.036-1.686-4.0950.011
76A747PHE 0-0.003-0.0043.389-1.291-1.1590.0780.093-0.3020.002
77A748ALA 00.0020.0024.838-0.981-0.961-0.001-0.006-0.0140.000
78A749MET 0-0.0350.0072.633-6.799-3.0412.198-1.858-4.0980.017
79A750GLY 00.0570.0264.732-2.184-2.0440.000-0.016-0.1240.000
80A751TRP 00.0210.0127.424-0.974-0.9740.0000.0000.0000.000
81A752ARG 10.7940.9062.756-15.466-13.8720.655-0.750-1.4990.008
82A753SER 0-0.001-0.0147.040-0.870-0.8700.0000.0000.0000.000
83A754PHE 0-0.0410.0149.763-0.632-0.6320.0000.0000.0000.000
84A755THR 0-0.008-0.00811.950-0.398-0.3980.0000.0000.0000.000
85A756ASN 0-0.0070.01310.5810.0720.0720.0000.0000.0000.000
86A757VAL 00.0300.01911.521-0.320-0.3200.0000.0000.0000.000
87A758ASN 00.0550.06114.306-0.002-0.0020.0000.0000.0000.000
88A759SER 00.0320.00512.047-0.051-0.0510.0000.0000.0000.000
89A760ARG 10.7970.92413.031-0.888-0.8880.0000.0000.0000.000
90A761MET 0-0.0240.00111.662-0.293-0.2930.0000.0000.0000.000
91A762LEU 00.0090.0075.8230.1920.1920.0000.0000.0000.000
92A763TYR 00.014-0.0146.989-0.622-0.6220.0000.0000.0000.000
93A764PHE 00.0120.0062.741-3.7601.1133.610-2.272-6.2100.019
94A765ALA 00.0430.0233.4771.5872.2260.049-0.048-0.6400.000
95A766PRO 00.0110.0256.185-0.407-0.4070.0000.0000.0000.000
96A767ASP -1-0.735-0.8209.431-0.560-0.5600.0000.0000.0000.000
97A768LEU 0-0.026-0.0135.419-0.600-0.6000.0000.0000.0000.000
98A769VAL 00.0590.0367.0871.0471.0470.0000.0000.0000.000
99A770PHE 00.000-0.0087.553-0.525-0.5250.0000.0000.0000.000
100A771ASN 00.0350.02010.2530.2980.2980.0000.0000.0000.000
101A772GLU -1-0.670-0.80912.4490.9510.9510.0000.0000.0000.000
102A773TYR 0-0.024-0.00414.040-0.110-0.1100.0000.0000.0000.000
103A774ARG 10.8130.89011.309-0.067-0.0670.0000.0000.0000.000
104A775MET 0-0.0270.0249.356-0.262-0.2620.0000.0000.0000.000
105A776HIS 10.8210.91910.7640.0290.0290.0000.0000.0000.000
106A777LYS 10.7980.89811.9470.5510.5510.0000.0000.0000.000
107A778SER 00.044-0.0076.604-0.184-0.1840.0000.0000.0000.000
108A779ARG 10.7660.8677.1521.2231.2230.0000.0000.0000.000
109A780MET 00.0220.0323.652-1.530-0.7670.031-0.177-0.6170.000
110A781TYR 00.0250.0118.0460.7320.7320.0000.0000.0000.000
111A782SER 00.0210.00710.7710.3640.3640.0000.0000.0000.000
112A783GLN 00.0340.0166.219-0.064-0.0640.0000.0000.0000.000
113A784CYS 0-0.033-0.0266.7710.7170.7170.0000.0000.0000.000
114A785VAL 00.0320.0207.6910.2350.2350.0000.0000.0000.000
115A786ARG 10.8190.9059.255-1.696-1.6960.0000.0000.0000.000
116A787MET 0-0.0140.0073.377-0.6960.8030.401-0.700-1.2000.006
117A788ARG 10.8070.8867.615-1.483-1.4830.0000.0000.0000.000
118A789HIS 10.8200.91310.147-1.854-1.8540.0000.0000.0000.000
119A790LEU 00.008-0.0047.524-0.128-0.1280.0000.0000.0000.000
120A791SER 0-0.003-0.0279.3260.0270.0270.0000.0000.0000.000
121A792GLN 00.0210.02010.941-0.395-0.3950.0000.0000.0000.000
122A793GLU -1-0.678-0.78514.0401.3071.3070.0000.0000.0000.000
123A794PHE 00.0060.0099.768-0.218-0.2180.0000.0000.0000.000
124A795GLY 00.0240.03615.235-0.152-0.1520.0000.0000.0000.000
125A796TRP 0-0.064-0.02017.061-0.100-0.1000.0000.0000.0000.000
126A797LEU 00.0040.00717.559-0.148-0.1480.0000.0000.0000.000
127A798GLN 00.0300.04520.259-0.079-0.0790.0000.0000.0000.000
128A799ILE 0-0.0130.01515.715-0.070-0.0700.0000.0000.0000.000
129A800THR 0-0.0040.01118.5570.0730.0730.0000.0000.0000.000
130A801PRO 00.0170.00616.5020.1310.1310.0000.0000.0000.000
131A802GLN 00.0170.01516.8550.0910.0910.0000.0000.0000.000
132A803GLU -1-0.674-0.80518.7031.2571.2570.0000.0000.0000.000
133A804PHE 00.0150.0119.4460.0070.0070.0000.0000.0000.000
134A805LEU 0-0.0260.00113.8860.1630.1630.0000.0000.0000.000
135A806CYS 0-0.0080.00515.271-0.038-0.0380.0000.0000.0000.000
136A807MET 0-0.032-0.00414.576-0.065-0.0650.0000.0000.0000.000
137A808LYS 10.7910.8728.640-2.893-2.8930.0000.0000.0000.000
138A809ALA 00.002-0.00612.4400.0110.0110.0000.0000.0000.000
139A810LEU 0-0.0060.00214.996-0.138-0.1380.0000.0000.0000.000
140A811LEU 0-0.026-0.0019.361-0.107-0.1070.0000.0000.0000.000
141A812LEU 0-0.0210.00513.016-0.011-0.0110.0000.0000.0000.000
142A813PHE 00.0060.00214.036-0.209-0.2090.0000.0000.0000.000
143A814SER 00.0020.00514.124-0.108-0.1080.0000.0000.0000.000
144A815ILE 0-0.0110.00412.3850.0480.0480.0000.0000.0000.000
145A816ILE 00.0140.02215.789-0.061-0.0610.0000.0000.0000.000
146A817PRO 00.0420.02918.8720.0060.0060.0000.0000.0000.000
147A818VAL 0-0.0040.01520.1480.0220.0220.0000.0000.0000.000
148A819ASP -1-0.716-0.78822.9600.0380.0380.0000.0000.0000.000
149A820GLY 00.0000.02523.878-0.023-0.0230.0000.0000.0000.000
150A821LEU 0-0.0060.00520.426-0.051-0.0510.0000.0000.0000.000
151A822LYS 10.8160.91224.1730.1010.1010.0000.0000.0000.000
152A823ASN 0-0.0080.01326.324-0.025-0.0250.0000.0000.0000.000
153A824GLN 0-0.015-0.00723.2640.0080.0080.0000.0000.0000.000
154A825LYS 10.8400.91826.670-0.168-0.1680.0000.0000.0000.000
155A826PHE 0-0.0110.00727.2460.0250.0250.0000.0000.0000.000
156A827PHE 00.0320.02518.8630.0330.0330.0000.0000.0000.000
157A828ASP -1-0.700-0.81123.7610.4940.4940.0000.0000.0000.000
158A829GLU -1-0.706-0.77625.6630.4640.4640.0000.0000.0000.000
159A830LEU 00.0050.01821.6220.0340.0340.0000.0000.0000.000
160A831ARG 10.8380.88318.052-0.931-0.9310.0000.0000.0000.000
161A832MET 0-0.0270.00922.2560.0550.0550.0000.0000.0000.000
162A833ASN 00.0140.01625.205-0.012-0.0120.0000.0000.0000.000
163A834TYR 00.0670.02118.7980.0030.0030.0000.0000.0000.000
164A835ILE 0-0.0280.00521.6460.0910.0910.0000.0000.0000.000
165A836LYS 10.8040.89723.163-0.492-0.4920.0000.0000.0000.000
166A837GLU -1-0.716-0.80722.9510.6630.6630.0000.0000.0000.000
167A838LEU 00.0200.01519.3670.0130.0130.0000.0000.0000.000
168A839ASP -1-0.693-0.81122.8350.7470.7470.0000.0000.0000.000
169A840ARG 10.8050.93426.144-0.640-0.6400.0000.0000.0000.000
170A841ILE 00.0100.00521.914-0.036-0.0360.0000.0000.0000.000
171A842ILE 0-0.022-0.00423.073-0.009-0.0090.0000.0000.0000.000
172A843ALA 00.0340.00926.146-0.028-0.0280.0000.0000.0000.000
173A844CYS 0-0.0700.00027.258-0.054-0.0540.0000.0000.0000.000
174A845LYS 10.8180.90625.481-0.801-0.8010.0000.0000.0000.000
175A846ARG 10.7670.87723.725-0.958-0.9580.0000.0000.0000.000
176A847LYS 10.8600.93430.956-0.478-0.4780.0000.0000.0000.000
177A848ASN 0-0.011-0.01233.635-0.035-0.0350.0000.0000.0000.000
178A849PRO 00.0400.05134.1030.0020.0020.0000.0000.0000.000
179A850THR 00.0380.00332.4340.0210.0210.0000.0000.0000.000
180A851SER 0-0.0080.01030.9960.0350.0350.0000.0000.0000.000
181A852CYS 0-0.0010.02428.6980.0600.0600.0000.0000.0000.000
182A853SER 00.0390.00527.4730.0460.0460.0000.0000.0000.000
183A854ARG 10.8280.89827.178-0.685-0.6850.0000.0000.0000.000
184A855ARG 10.7330.85621.271-1.116-1.1160.0000.0000.0000.000
185A856PHE 00.0660.03222.9750.1040.1040.0000.0000.0000.000
186A857TYR 00.0020.00622.4020.0720.0720.0000.0000.0000.000
187A858GLN 00.0090.00321.1110.0970.0970.0000.0000.0000.000
188A859LEU 00.0120.00018.3290.1330.1330.0000.0000.0000.000
189A860THR 00.0230.01217.4040.1270.1270.0000.0000.0000.000
190A861LYS 10.7910.90417.947-0.955-0.9550.0000.0000.0000.000
191A862LEU 00.0500.03813.5900.0810.0810.0000.0000.0000.000
192A863LEU 00.0180.01813.3620.2830.2830.0000.0000.0000.000
193A864ASP -1-0.704-0.82613.2451.3911.3910.0000.0000.0000.000
194A865SER 0-0.080-0.03813.0340.1390.1390.0000.0000.0000.000
195A866VAL 00.0380.0237.6750.1900.1900.0000.0000.0000.000
196A867GLN 00.0260.0339.0080.4140.4140.0000.0000.0000.000
197A868PRO 00.0180.02211.0420.0750.0750.0000.0000.0000.000
198A869ILE 00.0080.0115.807-0.116-0.1160.0000.0000.0000.000
199A870ALA 00.0520.0246.7710.4910.4910.0000.0000.0000.000
200A871ARG 10.7680.9117.763-0.866-0.8660.0000.0000.0000.000
201A872GLU -1-0.759-0.8439.4041.0761.0760.0000.0000.0000.000
202A873LEU 00.0120.0122.862-1.949-0.6130.223-0.438-1.1210.003
203A874HIS 00.0280.0134.808-0.588-0.375-0.001-0.007-0.2050.000
204A875GLN 00.0120.0136.810-0.930-0.9300.0000.0000.0000.000
205A876PHE 00.0080.0182.700-1.310-0.4820.245-0.151-0.9220.000
206A877THR 0-0.041-0.0442.220-1.510-2.2773.718-0.658-2.292-0.002
207A878PHE 00.0200.0174.097-1.456-1.3150.002-0.033-0.1100.000
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