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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: Z211N

Calculation Name: 4OHA-A-MD59-10100ps

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 -12774125.251842
FMO2-HF: Nuclear repulsion 12534852.147414
FMO2-HF: Total energy -239273.104428
FMO2-MP2: Total energy -239911.492356


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.
-86.612-45.07845.907-25.389-62.051-0.011


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.
-86.612-45.07845.907-25.389-62.0510.011
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 : 0.011 / q_NPA : -0.004
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 00.025-0.00926.632-0.011-0.0110.0000.0000.0000.000
2A673PHE 0-0.018-0.00620.4870.0410.0410.0000.0000.0000.000
3A674LEU 0-0.004-0.01320.3080.0570.0570.0000.0000.0000.000
4A675ASN 00.0260.02021.2840.1060.1060.0000.0000.0000.000
5A676VAL 0-0.0050.01820.723-0.017-0.0170.0000.0000.0000.000
6A677LEU 0-0.022-0.01217.1510.0260.0260.0000.0000.0000.000
7A678GLU -1-0.682-0.77316.8110.9000.9000.0000.0000.0000.000
8A679ALA 00.0340.03718.0510.0270.0270.0000.0000.0000.000
9A680ILE 0-0.0050.02216.014-0.065-0.0650.0000.0000.0000.000
10A681GLU -1-0.706-0.78010.9492.3462.3460.0000.0000.0000.000
11A682PRO 0-0.0230.01010.140-0.127-0.1270.0000.0000.0000.000
12A683GLY 00.0440.04311.5900.3870.3870.0000.0000.0000.000
13A684VAL 0-0.0230.0039.7900.2660.2660.0000.0000.0000.000
14A685VAL 0-0.050-0.0036.519-0.560-0.5600.0000.0000.0000.000
15A686CYS 0-0.0030.0097.0150.6160.6160.0000.0000.0000.000
16A687ALA 00.007-0.0026.066-0.769-0.7690.0000.0000.0000.000
17A688GLY 00.0240.0247.482-0.588-0.5880.0000.0000.0000.000
18A689HIS 10.8120.9239.2142.2242.2240.0000.0000.0000.000
19A690ASP -1-0.705-0.81311.171-0.546-0.5460.0000.0000.0000.000
20A691ASN 0-0.007-0.02112.0900.0410.0410.0000.0000.0000.000
21A692ASN 0-0.0230.02015.8160.2450.2450.0000.0000.0000.000
22A693GLN 00.0800.07617.358-0.117-0.1170.0000.0000.0000.000
23A694PRO 00.0000.01317.643-0.009-0.0090.0000.0000.0000.000
24A695ASP -1-0.755-0.80113.393-0.621-0.6210.0000.0000.0000.000
25A696SER 0-0.006-0.00712.9970.0920.0920.0000.0000.0000.000
26A697PHE 00.0470.0217.343-0.303-0.3030.0000.0000.0000.000
27A698ALA 00.0480.0218.421-0.511-0.5110.0000.0000.0000.000
28A699ALA 00.0240.0348.922-0.760-0.7600.0000.0000.0000.000
29A700LEU 0-0.043-0.0167.929-0.540-0.5400.0000.0000.0000.000
30A701LEU 00.0190.0142.725-1.820-1.2650.219-0.109-0.665-0.001
31A702SER 0-0.0110.0044.552-3.057-2.915-0.001-0.009-0.1320.000
32A703SER 00.0300.0086.389-0.869-0.8690.0000.0000.0000.000
33A704LEU 0-0.0160.0052.948-4.555-0.9340.981-0.947-3.6550.004
34A705ASN 0-0.0270.0131.947-30.964-28.78710.356-5.218-7.315-0.070
35A706GLU -1-0.697-0.7743.465-3.794-3.5960.0110.124-0.3340.000
36A707LEU 0-0.025-0.0122.255-1.947-0.1952.066-0.784-3.0340.001
37A708GLY 00.0350.0092.942-0.5950.9970.385-0.730-1.246-0.004
38A709GLU -1-0.715-0.8463.4860.2570.4620.0570.054-0.3160.000
39A710ARG 10.7650.8556.5794.8414.8410.0000.0000.0000.000
40A711GLN 00.0160.0002.126-3.300-0.8093.609-2.102-3.9980.002
41A712LEU 0-0.0100.0076.4361.4151.4150.0000.0000.0000.000
42A713VAL 00.0270.0189.0670.6980.6980.0000.0000.0000.000
43A714HIS 10.8270.9049.2560.8190.8190.0000.0000.0000.000
44A715VAL 00.0080.0077.7590.3780.3780.0000.0000.0000.000
45A716VAL 00.0170.00910.7740.1700.1700.0000.0000.0000.000
46A717LYS 10.7800.89414.3220.7610.7610.0000.0000.0000.000
47A718TRP 00.0180.01012.1720.1430.1430.0000.0000.0000.000
48A719ALA 00.0290.00714.2660.0360.0360.0000.0000.0000.000
49A720LYS 10.8010.89915.8050.3810.3810.0000.0000.0000.000
50A721ALA 0-0.0010.02218.121-0.035-0.0350.0000.0000.0000.000
51A722LEU 00.0290.03115.4140.0430.0430.0000.0000.0000.000
52A723PRO 0-0.016-0.00519.501-0.089-0.0890.0000.0000.0000.000
53A724GLY 00.0410.03022.6070.0500.0500.0000.0000.0000.000
54A725PHE 00.0030.00917.812-0.021-0.0210.0000.0000.0000.000
55A726ARG 10.8270.89022.136-0.144-0.1440.0000.0000.0000.000
56A727ASN 0-0.011-0.00524.783-0.002-0.0020.0000.0000.0000.000
57A728LEU 00.0090.02820.820-0.012-0.0120.0000.0000.0000.000
58A729HIS 10.8970.96424.9780.0630.0630.0000.0000.0000.000
59A730VAL 00.0510.02222.3250.0090.0090.0000.0000.0000.000
60A731ASP -1-0.744-0.84721.194-0.290-0.2900.0000.0000.0000.000
61A732ASP -1-0.756-0.84220.138-0.022-0.0220.0000.0000.0000.000
62A733GLN 0-0.0150.00819.5460.0360.0360.0000.0000.0000.000
63A734MET 0-0.059-0.01216.847-0.002-0.0020.0000.0000.0000.000
64A735ALA 00.0410.02115.285-0.075-0.0750.0000.0000.0000.000
65A736VAL 0-0.029-0.01214.9730.0270.0270.0000.0000.0000.000
66A737ILE 00.0260.03212.0550.2180.2180.0000.0000.0000.000
67A738GLN 00.0130.01010.7540.2220.2220.0000.0000.0000.000
68A739TYR 0-0.010-0.00910.037-0.176-0.1760.0000.0000.0000.000
69A740SER 0-0.010-0.01110.5220.2400.2400.0000.0000.0000.000
70A741TRP 00.0200.0062.7670.2091.0320.225-0.146-0.9020.000
71A742MET 00.0110.0222.390-0.0011.8290.635-0.542-1.9230.002
72A743GLY 00.0270.0023.9752.3332.4540.000-0.013-0.1070.000
73A744LEU 0-0.034-0.0186.3430.7170.7170.0000.0000.0000.000
74A745MET 0-0.0660.0072.436-5.908-2.0754.918-2.039-6.7110.020
75A746VAL 00.0290.0162.5970.9964.3552.271-1.840-3.7900.012
76A747PHE 0-0.005-0.0103.418-0.897-0.7390.0760.075-0.3080.002
77A748ALA 00.0180.0104.957-0.890-0.885-0.001-0.0060.0020.000
78A749MET 0-0.0250.0182.454-6.756-3.4393.574-2.034-4.8570.018
79A750GLY 00.0630.0314.548-2.414-2.2410.000-0.030-0.1420.000
80A751TRP 00.0230.0067.328-0.934-0.9340.0000.0000.0000.000
81A752ARG 10.8210.9192.772-15.481-13.6230.815-0.913-1.7600.010
82A753SER 0-0.009-0.0207.168-0.881-0.8810.0000.0000.0000.000
83A754PHE 0-0.0410.0099.563-0.638-0.6380.0000.0000.0000.000
84A755THR 00.017-0.00911.690-0.391-0.3910.0000.0000.0000.000
85A756ASN 00.0080.02510.3900.0500.0500.0000.0000.0000.000
86A757VAL 0-0.0050.00411.180-0.313-0.3130.0000.0000.0000.000
87A758ASN 00.0610.05714.006-0.017-0.0170.0000.0000.0000.000
88A759SER 0-0.009-0.02711.893-0.015-0.0150.0000.0000.0000.000
89A760ARG 10.7720.89512.926-0.895-0.8950.0000.0000.0000.000
90A761MET 0-0.049-0.00911.445-0.297-0.2970.0000.0000.0000.000
91A762LEU 00.0060.0095.7950.1850.1850.0000.0000.0000.000
92A763TYR 00.0480.0156.646-0.796-0.7960.0000.0000.0000.000
93A764PHE 00.0140.0062.500-3.7710.4895.113-2.491-6.8820.018
94A765ALA 00.0440.0343.3181.0670.9180.0610.856-0.768-0.001
95A766PRO 00.0570.0366.046-0.248-0.2480.0000.0000.0000.000
96A767ASP -1-0.748-0.8268.987-1.437-1.4370.0000.0000.0000.000
97A768LEU 0-0.028-0.0154.780-0.841-0.736-0.001-0.008-0.0960.000
98A769VAL 00.0220.0256.7331.0651.0650.0000.0000.0000.000
99A770PHE 00.018-0.0057.777-0.582-0.5820.0000.0000.0000.000
100A771ASN 00.0500.03410.1050.3230.3230.0000.0000.0000.000
101A772GLU -1-0.677-0.80112.6591.1071.1070.0000.0000.0000.000
102A773TYR 0-0.039-0.03114.405-0.047-0.0470.0000.0000.0000.000
103A774ARG 10.8050.87211.2620.0050.0050.0000.0000.0000.000
104A775MET 0-0.0170.0159.440-0.110-0.1100.0000.0000.0000.000
105A776HIS 10.8520.93610.823-0.273-0.2730.0000.0000.0000.000
106A777LYS 10.7900.90012.1520.2360.2360.0000.0000.0000.000
107A778SER 00.016-0.0226.487-0.137-0.1370.0000.0000.0000.000
108A779ARG 10.7960.8797.2120.7760.7760.0000.0000.0000.000
109A780MET 00.0180.0362.764-2.568-1.3480.490-0.487-1.2230.006
110A781TYR 00.0070.0048.1970.6230.6230.0000.0000.0000.000
111A782SER 00.003-0.00410.7400.1910.1910.0000.0000.0000.000
112A783GLN 00.0380.0056.257-0.036-0.0360.0000.0000.0000.000
113A784CYS 0-0.028-0.0156.7770.7040.7040.0000.0000.0000.000
114A785VAL 00.0200.0137.7090.1360.1360.0000.0000.0000.000
115A786ARG 10.7860.8739.042-1.870-1.8700.0000.0000.0000.000
116A787MET 00.0000.0133.189-1.1320.6310.561-0.874-1.4510.009
117A788ARG 10.8660.9267.446-1.606-1.6060.0000.0000.0000.000
118A789HIS 10.8180.91110.144-1.954-1.9540.0000.0000.0000.000
119A790LEU 0-0.002-0.0087.338-0.138-0.1380.0000.0000.0000.000
120A791SER 00.006-0.0219.1580.0260.0260.0000.0000.0000.000
121A792GLN 00.0390.03710.708-0.440-0.4400.0000.0000.0000.000
122A793GLU -1-0.692-0.80913.8611.2571.2570.0000.0000.0000.000
123A794PHE 0-0.0170.0059.441-0.227-0.2270.0000.0000.0000.000
124A795GLY 00.0320.03015.025-0.168-0.1680.0000.0000.0000.000
125A796TRP 0-0.063-0.02816.712-0.124-0.1240.0000.0000.0000.000
126A797LEU 0-0.0170.00517.077-0.149-0.1490.0000.0000.0000.000
127A798GLN 00.0080.02119.948-0.094-0.0940.0000.0000.0000.000
128A799ILE 0-0.0320.00615.593-0.076-0.0760.0000.0000.0000.000
129A800THR 00.0350.00818.0230.0460.0460.0000.0000.0000.000
130A801PRO 00.0370.01016.3740.1190.1190.0000.0000.0000.000
131A802GLN 00.0260.01916.6880.1430.1430.0000.0000.0000.000
132A803GLU -1-0.689-0.80118.5921.1451.1450.0000.0000.0000.000
133A804PHE 00.0320.0189.5030.0290.0290.0000.0000.0000.000
134A805LEU 0-0.032-0.00213.7820.1490.1490.0000.0000.0000.000
135A806CYS 0-0.009-0.00115.293-0.052-0.0520.0000.0000.0000.000
136A807MET 0-0.046-0.01614.369-0.058-0.0580.0000.0000.0000.000
137A808LYS 10.8190.8828.529-2.510-2.5100.0000.0000.0000.000
138A809ALA 00.0160.00612.314-0.032-0.0320.0000.0000.0000.000
139A810LEU 0-0.005-0.00214.986-0.135-0.1350.0000.0000.0000.000
140A811LEU 0-0.0030.0129.197-0.099-0.0990.0000.0000.0000.000
141A812LEU 00.0070.02012.710-0.050-0.0500.0000.0000.0000.000
142A813PHE 0-0.0160.00113.750-0.225-0.2250.0000.0000.0000.000
143A814SER 00.0090.00513.900-0.045-0.0450.0000.0000.0000.000
144A815ILE 0-0.031-0.00812.4140.0520.0520.0000.0000.0000.000
145A816ILE 00.0110.02615.702-0.085-0.0850.0000.0000.0000.000
146A817PRO 00.0310.02618.6900.0120.0120.0000.0000.0000.000
147A818VAL 00.0010.01920.2150.0280.0280.0000.0000.0000.000
148A819ASP -1-0.671-0.76823.121-0.015-0.0150.0000.0000.0000.000
149A820GLY 00.0480.05923.909-0.019-0.0190.0000.0000.0000.000
150A821LEU 0-0.031-0.01120.071-0.053-0.0530.0000.0000.0000.000
151A822LYS 10.7830.89924.0050.2090.2090.0000.0000.0000.000
152A823ASN 00.0120.02426.368-0.017-0.0170.0000.0000.0000.000
153A824GLN 00.0060.00522.984-0.003-0.0030.0000.0000.0000.000
154A825LYS 10.8360.92426.381-0.094-0.0940.0000.0000.0000.000
155A826PHE 0-0.032-0.00327.0880.0300.0300.0000.0000.0000.000
156A827PHE 00.0320.01418.6420.0300.0300.0000.0000.0000.000
157A828ASP -1-0.718-0.81023.5780.3820.3820.0000.0000.0000.000
158A829GLU -1-0.679-0.75625.4040.3650.3650.0000.0000.0000.000
159A830LEU 00.0040.02021.7680.0330.0330.0000.0000.0000.000
160A831ARG 10.8140.87518.189-0.753-0.7530.0000.0000.0000.000
161A832MET 0-0.052-0.00822.2180.0550.0550.0000.0000.0000.000
162A833ASN 0-0.023-0.01125.318-0.004-0.0040.0000.0000.0000.000
163A834TYR 00.0650.01518.9680.0620.0620.0000.0000.0000.000
164A835ILE 0-0.0140.00521.5680.0810.0810.0000.0000.0000.000
165A836LYS 10.8180.90723.126-0.392-0.3920.0000.0000.0000.000
166A837GLU -1-0.675-0.76522.9090.5440.5440.0000.0000.0000.000
167A838LEU 00.0280.01519.1440.0150.0150.0000.0000.0000.000
168A839ASP -1-0.714-0.80722.8900.6550.6550.0000.0000.0000.000
169A840ARG 10.7790.90126.284-0.531-0.5310.0000.0000.0000.000
170A841ILE 00.001-0.00121.857-0.021-0.0210.0000.0000.0000.000
171A842ILE 0-0.043-0.00823.1000.0050.0050.0000.0000.0000.000
172A843ALA 00.0470.01126.021-0.022-0.0220.0000.0000.0000.000
173A844CYS 0-0.109-0.03427.113-0.043-0.0430.0000.0000.0000.000
174A845LYS 10.8780.94925.540-0.712-0.7120.0000.0000.0000.000
175A846ARG 10.8150.91823.463-0.894-0.8940.0000.0000.0000.000
176A847LYS 10.8340.91530.767-0.426-0.4260.0000.0000.0000.000
177A848ASN 00.0380.01233.321-0.029-0.0290.0000.0000.0000.000
178A849PRO 00.0060.05134.0310.0030.0030.0000.0000.0000.000
179A850THR 00.049-0.00232.4480.0190.0190.0000.0000.0000.000
180A851SER 0-0.0040.01831.0790.0300.0300.0000.0000.0000.000
181A852CYS 0-0.0090.02128.6760.0570.0570.0000.0000.0000.000
182A853SER 00.008-0.00827.4330.0390.0390.0000.0000.0000.000
183A854ARG 10.8610.91927.075-0.640-0.6400.0000.0000.0000.000
184A855ARG 10.7780.89421.350-1.028-1.0280.0000.0000.0000.000
185A856PHE 00.0370.01623.0570.0950.0950.0000.0000.0000.000
186A857TYR 0-0.063-0.01722.4720.0580.0580.0000.0000.0000.000
187A858GLN 00.006-0.00121.2360.0910.0910.0000.0000.0000.000
188A859LEU 00.0050.00318.4630.1400.1400.0000.0000.0000.000
189A860THR 00.0310.00517.4610.1270.1270.0000.0000.0000.000
190A861LYS 10.7610.90217.924-0.914-0.9140.0000.0000.0000.000
191A862LEU 00.0640.03413.5700.0740.0740.0000.0000.0000.000
192A863LEU 00.0300.02913.3230.2670.2670.0000.0000.0000.000
193A864ASP -1-0.706-0.82113.2471.2271.2270.0000.0000.0000.000
194A865SER 0-0.095-0.03613.1900.1240.1240.0000.0000.0000.000
195A866VAL 00.0590.0357.6220.1970.1970.0000.0000.0000.000
196A867GLN 00.0160.0289.0920.2980.2980.0000.0000.0000.000
197A868PRO 0-0.007-0.00111.270-0.056-0.0560.0000.0000.0000.000
198A869ILE 00.0020.0115.883-0.065-0.0650.0000.0000.0000.000
199A870ALA 00.0460.0306.9060.3460.3460.0000.0000.0000.000
200A871ARG 10.8100.9207.912-0.909-0.9090.0000.0000.0000.000
201A872GLU -1-0.696-0.8029.3431.3681.3680.0000.0000.0000.000
202A873LEU 00.0020.0112.928-1.722-0.0960.245-0.532-1.3390.004
203A874HIS 00.0370.0085.015-1.206-1.083-0.001-0.003-0.1200.000
204A875GLN 00.0290.0366.830-0.511-0.5110.0000.0000.0000.000
205A876PHE 0-0.0140.0093.019-0.820-0.2180.052-0.093-0.5610.000
206A877THR 0-0.010-0.0212.383-0.966-1.5752.898-0.446-1.8430.000
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