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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: YQJG2

Calculation Name: 4OHA-A-MD59-10500ps

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 -12769037.672119
FMO2-HF: Nuclear repulsion 12529689.868931
FMO2-HF: Total energy -239347.803188
FMO2-MP2: Total energy -239986.258781


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.
-94.667-58.40661.381-31.430-66.216-0.030


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.
-94.667-58.40661.381-31.43-66.2160.03
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 : 0.031 / q_NPA : -0.010
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 10.7660.87426.698-0.620-0.6200.0000.0000.0000.000
2A673PHE 00.0750.02420.5690.0290.0290.0000.0000.0000.000
3A674LEU 00.0310.00720.4500.0640.0640.0000.0000.0000.000
4A675ASN 0-0.021-0.00221.3500.1030.1030.0000.0000.0000.000
5A676VAL 0-0.0130.00920.7550.0080.0080.0000.0000.0000.000
6A677LEU 00.0020.00217.1800.0350.0350.0000.0000.0000.000
7A678GLU -1-0.632-0.74316.8111.0831.0830.0000.0000.0000.000
8A679ALA 00.0020.01517.7690.0630.0630.0000.0000.0000.000
9A680ILE 0-0.0220.00516.043-0.033-0.0330.0000.0000.0000.000
10A681GLU -1-0.719-0.80710.9852.7792.7790.0000.0000.0000.000
11A682PRO 0-0.0090.01310.067-0.182-0.1820.0000.0000.0000.000
12A683GLY 00.0320.03211.7950.2720.2720.0000.0000.0000.000
13A684VAL 0-0.0070.0159.9980.4080.4080.0000.0000.0000.000
14A685VAL 0-0.0180.0117.025-0.528-0.5280.0000.0000.0000.000
15A686CYS 0-0.051-0.0217.2150.6590.6590.0000.0000.0000.000
16A687ALA 00.003-0.0056.199-0.522-0.5220.0000.0000.0000.000
17A688GLY 00.0210.0297.714-0.635-0.6350.0000.0000.0000.000
18A689HIS 10.8200.9169.4981.7601.7600.0000.0000.0000.000
19A690ASP -1-0.697-0.78811.527-0.498-0.4980.0000.0000.0000.000
20A691ASN 00.006-0.00712.587-0.045-0.0450.0000.0000.0000.000
21A692ASN 0-0.0070.03216.2160.2100.2100.0000.0000.0000.000
22A693GLN 00.0210.03817.320-0.066-0.0660.0000.0000.0000.000
23A694PRO 00.0170.02817.8730.0000.0000.0000.0000.0000.000
24A695ASP -1-0.742-0.79213.489-0.743-0.7430.0000.0000.0000.000
25A696SER 0-0.0140.00213.3850.0510.0510.0000.0000.0000.000
26A697PHE 00.0310.0097.342-0.314-0.3140.0000.0000.0000.000
27A698ALA 00.0600.0198.651-0.656-0.6560.0000.0000.0000.000
28A699ALA 00.0030.0268.859-0.766-0.7660.0000.0000.0000.000
29A700LEU 0-0.038-0.0187.992-0.346-0.3460.0000.0000.0000.000
30A701LEU 00.0080.0143.314-1.266-0.7610.056-0.082-0.4790.000
31A702SER 00.0160.0173.893-3.800-3.6080.001-0.058-0.1360.000
32A703SER 0-0.002-0.0105.809-0.560-0.5600.0000.0000.0000.000
33A704LEU 0-0.039-0.0022.220-3.838-0.5883.211-1.467-4.9930.014
34A705ASN 0-0.0030.0351.714-34.746-36.18717.287-7.608-8.238-0.071
35A706GLU -1-0.693-0.7763.288-2.272-2.0590.0630.162-0.4380.001
36A707LEU 0-0.032-0.0122.297-1.8410.1071.584-0.689-2.8430.001
37A708GLY 00.0250.0022.920-0.2261.1640.216-0.626-0.979-0.004
38A709GLU -1-0.701-0.8423.454-0.252-0.0860.0470.047-0.2610.000
39A710ARG 10.8210.8886.7113.4123.4120.0000.0000.0000.000
40A711GLN 00.013-0.0132.131-1.996-0.1283.994-2.037-3.8250.005
41A712LEU 0-0.0130.0116.4291.0231.0230.0000.0000.0000.000
42A713VAL 00.0190.0138.8150.4900.4900.0000.0000.0000.000
43A714HIS 10.8150.9029.323-0.177-0.1770.0000.0000.0000.000
44A715VAL 00.0010.0037.5520.2460.2460.0000.0000.0000.000
45A716VAL 0-0.002-0.00310.6110.0300.0300.0000.0000.0000.000
46A717LYS 10.8190.91514.0940.0820.0820.0000.0000.0000.000
47A718TRP 0-0.0040.00412.1780.0810.0810.0000.0000.0000.000
48A719ALA 00.0260.00614.120-0.034-0.0340.0000.0000.0000.000
49A720LYS 10.7860.89515.677-0.046-0.0460.0000.0000.0000.000
50A721ALA 00.0030.02918.031-0.059-0.0590.0000.0000.0000.000
51A722LEU 00.0070.01515.2730.0130.0130.0000.0000.0000.000
52A723PRO 0-0.017-0.01019.465-0.091-0.0910.0000.0000.0000.000
53A724GLY 00.0880.05323.0790.0330.0330.0000.0000.0000.000
54A725PHE 0-0.0040.00817.832-0.025-0.0250.0000.0000.0000.000
55A726ARG 10.8140.89622.014-0.354-0.3540.0000.0000.0000.000
56A727ASN 00.0090.02524.560-0.016-0.0160.0000.0000.0000.000
57A728LEU 00.0090.03321.197-0.032-0.0320.0000.0000.0000.000
58A729HIS 10.9100.97625.264-0.083-0.0830.0000.0000.0000.000
59A730VAL 00.0330.02022.5550.0280.0280.0000.0000.0000.000
60A731ASP -1-0.700-0.82621.412-0.087-0.0870.0000.0000.0000.000
61A732ASP -1-0.748-0.84420.3830.1720.1720.0000.0000.0000.000
62A733GLN 00.0160.02419.7580.0470.0470.0000.0000.0000.000
63A734MET 0-0.036-0.01017.0550.0450.0450.0000.0000.0000.000
64A735ALA 00.0100.02115.584-0.014-0.0140.0000.0000.0000.000
65A736VAL 0-0.013-0.01015.1670.0710.0710.0000.0000.0000.000
66A737ILE 00.0130.01812.3030.2610.2610.0000.0000.0000.000
67A738GLN 00.0020.00811.1850.3190.3190.0000.0000.0000.000
68A739TYR 00.0150.02010.347-0.043-0.0430.0000.0000.0000.000
69A740SER 00.0070.00710.8010.2930.2930.0000.0000.0000.000
70A741TRP 00.0280.0112.9260.4991.2800.135-0.112-0.8040.000
71A742MET 0-0.0060.0132.478-1.0850.9581.527-0.927-2.6440.012
72A743GLY 00.024-0.0014.2001.8601.943-0.001-0.005-0.0770.000
73A744LEU 0-0.043-0.0206.7020.2950.2950.0000.0000.0000.000
74A745MET 0-0.0450.0072.431-5.819-2.1994.689-1.799-6.5090.017
75A746VAL 00.0250.0142.6381.1624.2022.893-1.833-4.1000.012
76A747PHE 00.001-0.0053.320-0.998-0.9960.0990.226-0.3270.002
77A748ALA 00.0170.0084.892-0.877-0.856-0.001-0.005-0.0150.000
78A749MET 0-0.0090.0222.548-6.724-3.1952.674-1.937-4.2660.018
79A750GLY 00.0540.0224.773-2.100-1.9630.000-0.013-0.1240.000
80A751TRP 00.0050.0037.233-0.906-0.9060.0000.0000.0000.000
81A752ARG 10.7900.9123.006-14.446-12.8470.264-0.679-1.1840.006
82A753SER 0-0.012-0.0176.993-0.823-0.8230.0000.0000.0000.000
83A754PHE 0-0.0410.0089.696-0.617-0.6170.0000.0000.0000.000
84A755THR 00.0220.00111.906-0.347-0.3470.0000.0000.0000.000
85A756ASN 0-0.0040.01410.4460.0330.0330.0000.0000.0000.000
86A757VAL 0-0.0080.01111.337-0.278-0.2780.0000.0000.0000.000
87A758ASN 00.0420.04214.144-0.044-0.0440.0000.0000.0000.000
88A759SER 00.003-0.02011.746-0.033-0.0330.0000.0000.0000.000
89A760ARG 10.7830.91712.812-0.864-0.8640.0000.0000.0000.000
90A761MET 0-0.038-0.01411.502-0.271-0.2710.0000.0000.0000.000
91A762LEU 00.0030.0065.5550.1930.1930.0000.0000.0000.000
92A763TYR 00.009-0.0186.871-0.736-0.7360.0000.0000.0000.000
93A764PHE 00.0100.0012.643-4.1070.5914.698-2.434-6.9620.019
94A765ALA 00.0600.0353.5171.3121.7120.0330.201-0.6340.000
95A766PRO 00.0390.0326.202-0.466-0.4660.0000.0000.0000.000
96A767ASP -1-0.755-0.8469.284-0.639-0.6390.0000.0000.0000.000
97A768LEU 0-0.028-0.0095.118-0.604-0.6040.0000.0000.0000.000
98A769VAL 00.0250.0206.8701.0531.0530.0000.0000.0000.000
99A770PHE 00.015-0.0137.677-0.536-0.5360.0000.0000.0000.000
100A771ASN 00.0350.02010.1780.2870.2870.0000.0000.0000.000
101A772GLU -1-0.716-0.83712.4640.8400.8400.0000.0000.0000.000
102A773TYR 0-0.032-0.00713.989-0.114-0.1140.0000.0000.0000.000
103A774ARG 10.7820.86411.113-0.010-0.0100.0000.0000.0000.000
104A775MET 0-0.0380.0159.243-0.273-0.2730.0000.0000.0000.000
105A776HIS 10.8190.92110.4400.0800.0800.0000.0000.0000.000
106A777LYS 10.8390.93611.9860.6520.6520.0000.0000.0000.000
107A778SER 00.007-0.0326.441-0.200-0.2000.0000.0000.0000.000
108A779ARG 10.7920.8827.0861.2091.2090.0000.0000.0000.000
109A780MET 00.0270.0323.221-1.733-0.7670.092-0.213-0.8450.000
110A781TYR 00.0180.0177.8260.7160.7160.0000.0000.0000.000
111A782SER 00.026-0.00110.6430.1750.1750.0000.0000.0000.000
112A783GLN 00.009-0.0116.034-0.056-0.0560.0000.0000.0000.000
113A784CYS 0-0.021-0.0156.6280.7310.7310.0000.0000.0000.000
114A785VAL 00.0300.0187.5530.2470.2470.0000.0000.0000.000
115A786ARG 10.8210.8999.082-1.555-1.5550.0000.0000.0000.000
116A787MET 0-0.0030.0113.187-0.9420.7120.682-0.863-1.4730.009
117A788ARG 10.8210.9087.535-1.398-1.3980.0000.0000.0000.000
118A789HIS 10.7910.90910.139-1.785-1.7850.0000.0000.0000.000
119A790LEU 0-0.001-0.0087.397-0.119-0.1190.0000.0000.0000.000
120A791SER 00.011-0.0209.0760.0570.0570.0000.0000.0000.000
121A792GLN 0-0.0020.01010.736-0.391-0.3910.0000.0000.0000.000
122A793GLU -1-0.667-0.77513.9161.2651.2650.0000.0000.0000.000
123A794PHE 00.0060.0129.636-0.218-0.2180.0000.0000.0000.000
124A795GLY 00.0230.03115.142-0.142-0.1420.0000.0000.0000.000
125A796TRP 0-0.040-0.02816.847-0.093-0.0930.0000.0000.0000.000
126A797LEU 0-0.001-0.00417.364-0.142-0.1420.0000.0000.0000.000
127A798GLN 0-0.0250.01620.136-0.072-0.0720.0000.0000.0000.000
128A799ILE 0-0.0050.02415.894-0.072-0.0720.0000.0000.0000.000
129A800THR 0-0.0090.00318.5500.0610.0610.0000.0000.0000.000
130A801PRO 00.0440.02416.4020.1280.1280.0000.0000.0000.000
131A802GLN 00.0160.02616.8440.0940.0940.0000.0000.0000.000
132A803GLU -1-0.675-0.81118.6861.2451.2450.0000.0000.0000.000
133A804PHE 00.0350.0179.4750.0350.0350.0000.0000.0000.000
134A805LEU 0-0.0110.00513.8490.1690.1690.0000.0000.0000.000
135A806CYS 0-0.015-0.00315.330-0.044-0.0440.0000.0000.0000.000
136A807MET 0-0.035-0.00614.403-0.068-0.0680.0000.0000.0000.000
137A808LYS 10.7910.8758.755-2.830-2.8300.0000.0000.0000.000
138A809ALA 0-0.001-0.00312.5090.0050.0050.0000.0000.0000.000
139A810LEU 0-0.0020.00415.157-0.122-0.1220.0000.0000.0000.000
140A811LEU 0-0.0180.0089.446-0.093-0.0930.0000.0000.0000.000
141A812LEU 0-0.0120.01412.9380.0130.0130.0000.0000.0000.000
142A813PHE 0-0.005-0.00213.982-0.207-0.2070.0000.0000.0000.000
143A814SER 00.0240.01614.265-0.118-0.1180.0000.0000.0000.000
144A815ILE 0-0.0240.00712.5180.0420.0420.0000.0000.0000.000
145A816ILE 00.0030.01915.838-0.055-0.0550.0000.0000.0000.000
146A817PRO 00.0070.00918.8500.0030.0030.0000.0000.0000.000
147A818VAL 0-0.0010.00320.1510.0180.0180.0000.0000.0000.000
148A819ASP -1-0.699-0.76522.9200.0280.0280.0000.0000.0000.000
149A820GLY 00.0240.03823.872-0.027-0.0270.0000.0000.0000.000
150A821LEU 0-0.0020.00620.532-0.050-0.0500.0000.0000.0000.000
151A822LYS 10.8230.91124.2140.0570.0570.0000.0000.0000.000
152A823ASN 0-0.0310.00126.434-0.029-0.0290.0000.0000.0000.000
153A824GLN 00.0290.00923.5380.0080.0080.0000.0000.0000.000
154A825LYS 10.8500.93226.684-0.172-0.1720.0000.0000.0000.000
155A826PHE 00.0240.01927.3540.0280.0280.0000.0000.0000.000
156A827PHE 00.0340.02418.8880.0280.0280.0000.0000.0000.000
157A828ASP -1-0.692-0.79923.7380.5020.5020.0000.0000.0000.000
158A829GLU -1-0.733-0.76825.7350.4600.4600.0000.0000.0000.000
159A830LEU 0-0.0080.01221.7700.0310.0310.0000.0000.0000.000
160A831ARG 10.8250.87718.172-0.918-0.9180.0000.0000.0000.000
161A832MET 0-0.0120.01122.2450.0480.0480.0000.0000.0000.000
162A833ASN 00.0100.00725.314-0.015-0.0150.0000.0000.0000.000
163A834TYR 00.0610.02019.040-0.002-0.0020.0000.0000.0000.000
164A835ILE 00.0010.02021.4920.0940.0940.0000.0000.0000.000
165A836LYS 10.8340.91323.074-0.495-0.4950.0000.0000.0000.000
166A837GLU -1-0.715-0.79822.9910.6630.6630.0000.0000.0000.000
167A838LEU 00.0210.01719.1620.0120.0120.0000.0000.0000.000
168A839ASP -1-0.689-0.78622.8250.7240.7240.0000.0000.0000.000
169A840ARG 10.8160.92126.208-0.638-0.6380.0000.0000.0000.000
170A841ILE 00.002-0.00521.864-0.031-0.0310.0000.0000.0000.000
171A842ILE 0-0.034-0.00323.0620.0010.0010.0000.0000.0000.000
172A843ALA 00.0360.01026.125-0.032-0.0320.0000.0000.0000.000
173A844CYS 0-0.0240.01727.382-0.032-0.0320.0000.0000.0000.000
174A845LYS 10.8100.88425.699-0.779-0.7790.0000.0000.0000.000
175A846ARG 10.7870.89523.646-0.947-0.9470.0000.0000.0000.000
176A847LYS 10.8200.91030.896-0.469-0.4690.0000.0000.0000.000
177A848ASN 0-0.0090.01033.581-0.027-0.0270.0000.0000.0000.000
178A849PRO 00.0670.06333.9410.0030.0030.0000.0000.0000.000
179A850THR 00.023-0.02032.6040.0230.0230.0000.0000.0000.000
180A851SER 0-0.044-0.00730.9860.0290.0290.0000.0000.0000.000
181A852CYS 0-0.0140.00228.5460.0560.0560.0000.0000.0000.000
182A853SER 00.0120.01527.2960.0570.0570.0000.0000.0000.000
183A854ARG 10.8970.93126.900-0.676-0.6760.0000.0000.0000.000
184A855ARG 10.7300.86221.139-1.090-1.0900.0000.0000.0000.000
185A856PHE 00.0820.03622.8370.1040.1040.0000.0000.0000.000
186A857TYR 0-0.0260.00622.3380.0650.0650.0000.0000.0000.000
187A858GLN 0-0.010-0.01021.1280.0880.0880.0000.0000.0000.000
188A859LEU 00.008-0.00318.2620.1330.1330.0000.0000.0000.000
189A860THR 00.0340.00117.3410.1300.1300.0000.0000.0000.000
190A861LYS 10.7980.90917.858-0.908-0.9080.0000.0000.0000.000
191A862LEU 00.0310.02413.5120.0730.0730.0000.0000.0000.000
192A863LEU 00.0170.02513.3340.2810.2810.0000.0000.0000.000
193A864ASP -1-0.683-0.80913.2661.3691.3690.0000.0000.0000.000
194A865SER 0-0.074-0.02612.9550.0960.0960.0000.0000.0000.000
195A866VAL 00.0390.0247.6330.1580.1580.0000.0000.0000.000
196A867GLN 00.0370.0499.0040.4680.4680.0000.0000.0000.000
197A868PRO 00.0050.00211.0800.0730.0730.0000.0000.0000.000
198A869ILE 0-0.043-0.0075.752-0.068-0.0680.0000.0000.0000.000
199A870ALA 00.0270.0116.7590.5640.5640.0000.0000.0000.000
200A871ARG 10.7980.9127.772-0.790-0.7900.0000.0000.0000.000
201A872GLU -1-0.705-0.8079.4201.0211.0210.0000.0000.0000.000
202A873LEU 00.0070.0152.893-2.153-0.5980.237-0.505-1.2880.003
203A874HIS 00.0210.0134.654-0.656-0.421-0.001-0.010-0.2240.000
204A875GLN 0-0.0010.0136.673-0.949-0.9490.0000.0000.0000.000
205A876PHE 00.0360.0242.592-1.319-0.4750.440-0.189-1.0950.000
206A877THR 0-0.045-0.0462.244-1.692-2.2263.329-0.631-2.164-0.002
207A878PHE 00.0250.0174.057-1.267-1.1130.003-0.036-0.1210.000
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