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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: 3N88L

Calculation Name: 4OHA-A-MD59-10800ps

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 -12782291.386607
FMO2-HF: Nuclear repulsion 12543018.430895
FMO2-HF: Total energy -239272.955712
FMO2-MP2: Total energy -239911.358121


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.
-86.970-45.94749.108-26.593-63.540-0.024


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.
-86.97-45.94749.108-26.593-63.540.024
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 : 0.025 / q_NPA : 0.000
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 00.0490.01126.825-0.008-0.0080.0000.0000.0000.000
2A673PHE 0-0.033-0.01320.4330.0370.0370.0000.0000.0000.000
3A674LEU 0-0.002-0.00620.3150.0560.0560.0000.0000.0000.000
4A675ASN 00.0570.05121.2220.1040.1040.0000.0000.0000.000
5A676VAL 00.0110.03020.704-0.006-0.0060.0000.0000.0000.000
6A677LEU 0-0.011-0.00717.1660.0280.0280.0000.0000.0000.000
7A678GLU -1-0.671-0.74316.7640.8890.8890.0000.0000.0000.000
8A679ALA 00.0070.01617.9230.0280.0280.0000.0000.0000.000
9A680ILE 0-0.0150.00516.090-0.062-0.0620.0000.0000.0000.000
10A681GLU -1-0.700-0.77510.7232.3972.3970.0000.0000.0000.000
11A682PRO 00.0210.02110.242-0.144-0.1440.0000.0000.0000.000
12A683GLY 00.0240.03911.7680.3300.3300.0000.0000.0000.000
13A684VAL 0-0.0170.0109.7400.2710.2710.0000.0000.0000.000
14A685VAL 0-0.056-0.0086.570-0.589-0.5890.0000.0000.0000.000
15A686CYS 0-0.056-0.0127.0010.5720.5720.0000.0000.0000.000
16A687ALA 00.009-0.0056.296-0.768-0.7680.0000.0000.0000.000
17A688GLY 00.0280.0277.658-0.565-0.5650.0000.0000.0000.000
18A689HIS 10.8370.9349.4272.4052.4050.0000.0000.0000.000
19A690ASP -1-0.671-0.78911.391-0.626-0.6260.0000.0000.0000.000
20A691ASN 0-0.016-0.02412.306-0.018-0.0180.0000.0000.0000.000
21A692ASN 0-0.0090.03415.9660.2390.2390.0000.0000.0000.000
22A693GLN 00.1030.08117.476-0.083-0.0830.0000.0000.0000.000
23A694PRO 00.0070.03017.651-0.043-0.0430.0000.0000.0000.000
24A695ASP -1-0.713-0.78313.391-0.877-0.8770.0000.0000.0000.000
25A696SER 0-0.023-0.00212.9600.0980.0980.0000.0000.0000.000
26A697PHE 00.0420.0247.460-0.387-0.3870.0000.0000.0000.000
27A698ALA 00.0430.0218.482-0.618-0.6180.0000.0000.0000.000
28A699ALA 00.0120.0259.010-0.786-0.7860.0000.0000.0000.000
29A700LEU 0-0.019-0.0047.939-0.450-0.4500.0000.0000.0000.000
30A701LEU 00.0130.0162.917-2.003-1.4820.112-0.094-0.5390.000
31A702SER 0-0.003-0.0014.472-3.368-3.223-0.001-0.010-0.1340.000
32A703SER 00.0170.0096.593-0.505-0.5050.0000.0000.0000.000
33A704LEU 0-0.0140.0062.709-4.440-0.9291.174-0.956-3.7300.005
34A705ASN 0-0.0260.0151.971-30.766-27.4699.001-5.211-7.087-0.070
35A706GLU -1-0.698-0.7833.625-3.080-2.8550.0080.062-0.2950.000
36A707LEU 0-0.019-0.0072.298-1.9490.0121.548-0.696-2.8130.001
37A708GLY 00.0340.0072.867-0.7030.9490.436-0.758-1.329-0.005
38A709GLU -1-0.707-0.8373.3730.5140.6380.0680.112-0.3040.000
39A710ARG 10.7780.8806.6974.6334.6330.0000.0000.0000.000
40A711GLN 00.043-0.0012.102-2.705-1.0894.157-1.919-3.8530.005
41A712LEU 0-0.0120.0076.3571.3571.3570.0000.0000.0000.000
42A713VAL 00.0070.0048.8930.6370.6370.0000.0000.0000.000
43A714HIS 10.8320.9099.2380.5220.5220.0000.0000.0000.000
44A715VAL 00.0020.0047.8870.3150.3150.0000.0000.0000.000
45A716VAL 00.0120.00710.8280.1460.1460.0000.0000.0000.000
46A717LYS 10.8170.91314.3610.6150.6150.0000.0000.0000.000
47A718TRP 00.0000.00512.1390.1270.1270.0000.0000.0000.000
48A719ALA 00.0290.00814.2520.0130.0130.0000.0000.0000.000
49A720LYS 10.7760.88915.7710.2560.2560.0000.0000.0000.000
50A721ALA 0-0.0060.02318.105-0.035-0.0350.0000.0000.0000.000
51A722LEU 00.0150.02615.4090.0330.0330.0000.0000.0000.000
52A723PRO 0-0.0070.00119.580-0.082-0.0820.0000.0000.0000.000
53A724GLY 00.0010.00122.7380.0460.0460.0000.0000.0000.000
54A725PHE 0-0.0050.00317.774-0.028-0.0280.0000.0000.0000.000
55A726ARG 10.8450.90822.120-0.194-0.1940.0000.0000.0000.000
56A727ASN 00.0250.03624.629-0.006-0.0060.0000.0000.0000.000
57A728LEU 00.0040.02420.984-0.019-0.0190.0000.0000.0000.000
58A729HIS 10.9190.97425.147-0.007-0.0070.0000.0000.0000.000
59A730VAL 00.0550.02122.5620.0170.0170.0000.0000.0000.000
60A731ASP -1-0.737-0.83721.409-0.185-0.1850.0000.0000.0000.000
61A732ASP -1-0.750-0.83520.2350.0890.0890.0000.0000.0000.000
62A733GLN 0-0.0070.00419.5520.0270.0270.0000.0000.0000.000
63A734MET 0-0.0160.00617.029-0.009-0.0090.0000.0000.0000.000
64A735ALA 00.0220.01915.541-0.024-0.0240.0000.0000.0000.000
65A736VAL 0-0.022-0.00714.9500.0490.0490.0000.0000.0000.000
66A737ILE 00.0160.02812.2010.2310.2310.0000.0000.0000.000
67A738GLN 0-0.0050.00110.9310.2470.2470.0000.0000.0000.000
68A739TYR 00.0220.02610.084-0.108-0.1080.0000.0000.0000.000
69A740SER 0-0.012-0.01510.6640.2740.2740.0000.0000.0000.000
70A741TRP 00.0330.0103.1920.2880.9780.063-0.106-0.6460.000
71A742MET 00.0030.0142.581-0.7901.7030.644-0.822-2.3160.006
72A743GLY 00.0380.0093.9912.0632.1910.000-0.011-0.1160.000
73A744LEU 0-0.035-0.0186.2230.6320.6320.0000.0000.0000.000
74A745MET 0-0.0530.0192.483-6.104-2.1524.316-1.897-6.3710.019
75A746VAL 00.0240.0122.6660.4233.8642.028-1.867-3.6020.012
76A747PHE 0-0.006-0.0153.427-0.901-0.7490.0720.072-0.2970.002
77A748ALA 00.0120.0094.990-0.900-0.894-0.001-0.0060.0010.000
78A749MET 0-0.0280.0102.423-6.477-3.2384.150-2.194-5.1960.020
79A750GLY 00.0470.0274.489-2.345-2.1610.001-0.036-0.1490.000
80A751TRP 00.0660.0357.148-0.890-0.8900.0000.0000.0000.000
81A752ARG 10.8190.9142.751-15.331-13.3820.905-0.969-1.8860.011
82A753SER 0-0.001-0.0196.928-0.872-0.8720.0000.0000.0000.000
83A754PHE 0-0.0530.0029.493-0.593-0.5930.0000.0000.0000.000
84A755THR 0-0.017-0.01811.759-0.387-0.3870.0000.0000.0000.000
85A756ASN 0-0.0010.01410.5130.0640.0640.0000.0000.0000.000
86A757VAL 0-0.026-0.00511.150-0.297-0.2970.0000.0000.0000.000
87A758ASN 00.0070.02813.9700.0040.0040.0000.0000.0000.000
88A759SER 00.015-0.00911.736-0.002-0.0020.0000.0000.0000.000
89A760ARG 10.7780.90412.801-0.804-0.8040.0000.0000.0000.000
90A761MET 0-0.048-0.00711.319-0.263-0.2630.0000.0000.0000.000
91A762LEU 00.0000.0025.9550.2190.2190.0000.0000.0000.000
92A763TYR 00.026-0.0016.668-0.772-0.7720.0000.0000.0000.000
93A764PHE 00.002-0.0042.544-4.089-0.0035.946-2.539-7.4940.018
94A765ALA 00.0510.0323.2841.3691.5070.1170.628-0.884-0.001
95A766PRO 00.0200.0286.002-0.305-0.3050.0000.0000.0000.000
96A767ASP -1-0.711-0.8099.139-1.364-1.3640.0000.0000.0000.000
97A768LEU 0-0.036-0.0185.040-0.753-0.7530.0000.0000.0000.000
98A769VAL 00.0300.0256.7191.0231.0230.0000.0000.0000.000
99A770PHE 00.004-0.0207.788-0.584-0.5840.0000.0000.0000.000
100A771ASN 00.0720.0369.9920.3220.3220.0000.0000.0000.000
101A772GLU -1-0.691-0.80412.6640.8720.8720.0000.0000.0000.000
102A773TYR 0-0.005-0.00214.399-0.036-0.0360.0000.0000.0000.000
103A774ARG 10.7960.87411.0980.2810.2810.0000.0000.0000.000
104A775MET 0-0.0300.0049.326-0.164-0.1640.0000.0000.0000.000
105A776HIS 10.8470.92810.654-0.039-0.0390.0000.0000.0000.000
106A777LYS 10.8020.91711.9930.4590.4590.0000.0000.0000.000
107A778SER 00.023-0.0136.399-0.165-0.1650.0000.0000.0000.000
108A779ARG 10.8240.9037.1570.8390.8390.0000.0000.0000.000
109A780MET 00.0080.0283.021-2.360-1.1260.230-0.445-1.0190.004
110A781TYR 00.009-0.0017.9580.6630.6630.0000.0000.0000.000
111A782SER 00.012-0.00710.5810.2860.2860.0000.0000.0000.000
112A783GLN 00.0800.0246.2780.0040.0040.0000.0000.0000.000
113A784CYS 0-0.008-0.0026.5880.6140.6140.0000.0000.0000.000
114A785VAL 00.0040.0097.5290.1610.1610.0000.0000.0000.000
115A786ARG 10.7800.8829.092-1.777-1.7770.0000.0000.0000.000
116A787MET 00.0120.0203.082-1.1840.5230.790-0.931-1.5660.010
117A788ARG 10.8520.9127.436-1.426-1.4260.0000.0000.0000.000
118A789HIS 10.7990.89810.022-1.823-1.8230.0000.0000.0000.000
119A790LEU 0-0.006-0.0107.287-0.148-0.1480.0000.0000.0000.000
120A791SER 00.008-0.0218.9470.0410.0410.0000.0000.0000.000
121A792GLN 00.0300.01910.553-0.387-0.3870.0000.0000.0000.000
122A793GLU -1-0.703-0.80613.8201.2001.2000.0000.0000.0000.000
123A794PHE 00.0000.0129.434-0.202-0.2020.0000.0000.0000.000
124A795GLY 00.0210.03214.988-0.153-0.1530.0000.0000.0000.000
125A796TRP 00.0090.00516.859-0.081-0.0810.0000.0000.0000.000
126A797LEU 0-0.051-0.01317.172-0.144-0.1440.0000.0000.0000.000
127A798GLN 00.0020.02919.809-0.071-0.0710.0000.0000.0000.000
128A799ILE 0-0.0480.00015.782-0.070-0.0700.0000.0000.0000.000
129A800THR 00.0480.02218.0280.0590.0590.0000.0000.0000.000
130A801PRO 00.008-0.00516.3160.1250.1250.0000.0000.0000.000
131A802GLN 00.0270.01816.6900.1510.1510.0000.0000.0000.000
132A803GLU -1-0.715-0.81318.6151.1381.1380.0000.0000.0000.000
133A804PHE 00.0350.0169.3530.0510.0510.0000.0000.0000.000
134A805LEU 0-0.0100.00413.8230.1580.1580.0000.0000.0000.000
135A806CYS 0-0.0130.00215.179-0.042-0.0420.0000.0000.0000.000
136A807MET 0-0.051-0.01914.351-0.054-0.0540.0000.0000.0000.000
137A808LYS 10.7950.8768.668-2.475-2.4750.0000.0000.0000.000
138A809ALA 00.0190.00812.459-0.009-0.0090.0000.0000.0000.000
139A810LEU 0-0.011-0.00415.094-0.124-0.1240.0000.0000.0000.000
140A811LEU 00.0000.0159.039-0.086-0.0860.0000.0000.0000.000
141A812LEU 00.0060.02212.724-0.028-0.0280.0000.0000.0000.000
142A813PHE 0-0.0150.00413.760-0.210-0.2100.0000.0000.0000.000
143A814SER 00.0150.00313.943-0.077-0.0770.0000.0000.0000.000
144A815ILE 0-0.0210.00112.4140.0530.0530.0000.0000.0000.000
145A816ILE 00.0010.02615.733-0.079-0.0790.0000.0000.0000.000
146A817PRO 00.0330.02618.7380.0250.0250.0000.0000.0000.000
147A818VAL 00.0180.00720.2810.0160.0160.0000.0000.0000.000
148A819ASP -1-0.726-0.77423.3320.0500.0500.0000.0000.0000.000
149A820GLY 00.0370.04823.818-0.019-0.0190.0000.0000.0000.000
150A821LEU 0-0.035-0.00620.199-0.049-0.0490.0000.0000.0000.000
151A822LYS 10.7950.89623.9720.1090.1090.0000.0000.0000.000
152A823ASN 0-0.0090.00726.422-0.015-0.0150.0000.0000.0000.000
153A824GLN 00.0080.01123.1000.0060.0060.0000.0000.0000.000
154A825LYS 10.8650.92726.442-0.130-0.1300.0000.0000.0000.000
155A826PHE 0-0.026-0.00327.1410.0270.0270.0000.0000.0000.000
156A827PHE 00.0540.03018.6580.0260.0260.0000.0000.0000.000
157A828ASP -1-0.689-0.80523.6200.4280.4280.0000.0000.0000.000
158A829GLU -1-0.719-0.77325.5760.3850.3850.0000.0000.0000.000
159A830LEU 00.0140.02621.7650.0290.0290.0000.0000.0000.000
160A831ARG 10.8280.89118.049-0.818-0.8180.0000.0000.0000.000
161A832MET 0-0.0310.00422.2580.0460.0460.0000.0000.0000.000
162A833ASN 00.0180.00825.123-0.006-0.0060.0000.0000.0000.000
163A834TYR 00.0410.00319.0940.0560.0560.0000.0000.0000.000
164A835ILE 0-0.0210.00621.4820.0820.0820.0000.0000.0000.000
165A836LYS 10.8130.89823.036-0.421-0.4210.0000.0000.0000.000
166A837GLU -1-0.720-0.79922.9430.5580.5580.0000.0000.0000.000
167A838LEU 00.0240.01619.0230.0110.0110.0000.0000.0000.000
168A839ASP -1-0.716-0.80522.8440.6550.6550.0000.0000.0000.000
169A840ARG 10.7880.90626.259-0.537-0.5370.0000.0000.0000.000
170A841ILE 00.0200.00921.774-0.029-0.0290.0000.0000.0000.000
171A842ILE 0-0.023-0.00223.0040.0020.0020.0000.0000.0000.000
172A843ALA 00.013-0.00525.859-0.022-0.0220.0000.0000.0000.000
173A844CYS 0-0.097-0.02027.017-0.039-0.0390.0000.0000.0000.000
174A845LYS 10.8380.92825.425-0.688-0.6880.0000.0000.0000.000
175A846ARG 10.8000.89123.479-0.857-0.8570.0000.0000.0000.000
176A847LYS 10.8860.93730.878-0.417-0.4170.0000.0000.0000.000
177A848ASN 0-0.0090.01033.417-0.021-0.0210.0000.0000.0000.000
178A849PRO 00.0560.06033.6810.0070.0070.0000.0000.0000.000
179A850THR 00.024-0.01332.3120.0210.0210.0000.0000.0000.000
180A851SER 00.0160.01731.0710.0340.0340.0000.0000.0000.000
181A852CYS 0-0.0060.02428.5970.0530.0530.0000.0000.0000.000
182A853SER 00.0100.00727.3630.0500.0500.0000.0000.0000.000
183A854ARG 10.8380.90126.981-0.626-0.6260.0000.0000.0000.000
184A855ARG 10.7750.88721.104-0.998-0.9980.0000.0000.0000.000
185A856PHE 00.0580.02122.9720.0950.0950.0000.0000.0000.000
186A857TYR 0-0.054-0.01122.3030.0660.0660.0000.0000.0000.000
187A858GLN 00.0160.00421.0400.0920.0920.0000.0000.0000.000
188A859LEU 00.0440.02618.3190.1400.1400.0000.0000.0000.000
189A860THR 00.0450.01017.2790.1300.1300.0000.0000.0000.000
190A861LYS 10.7770.89817.804-0.891-0.8910.0000.0000.0000.000
191A862LEU 00.0370.03513.3990.0650.0650.0000.0000.0000.000
192A863LEU 00.0340.03213.2780.2480.2480.0000.0000.0000.000
193A864ASP -1-0.702-0.82913.1391.2721.2720.0000.0000.0000.000
194A865SER 0-0.093-0.03813.2930.1080.1080.0000.0000.0000.000
195A866VAL 00.0670.0427.5820.1840.1840.0000.0000.0000.000
196A867GLN 00.0310.0139.0830.3390.3390.0000.0000.0000.000
197A868PRO 0-0.036-0.01311.334-0.033-0.0330.0000.0000.0000.000
198A869ILE 00.0020.0095.787-0.075-0.0750.0000.0000.0000.000
199A870ALA 0-0.0030.0156.8450.5450.5450.0000.0000.0000.000
200A871ARG 10.7910.9047.855-0.867-0.8670.0000.0000.0000.000
201A872GLU -1-0.733-0.7989.2621.3631.3630.0000.0000.0000.000
202A873LEU 00.0190.0022.917-2.093-0.3580.273-0.567-1.4410.004
203A874HIS 00.0330.0224.756-0.655-0.499-0.001-0.006-0.1490.000
204A875GLN 00.0310.0366.955-0.599-0.5990.0000.0000.0000.000
205A876PHE 0-0.0110.0172.861-1.025-0.3230.120-0.113-0.7090.000
206A877THR 0-0.026-0.0372.242-0.850-1.9923.863-0.548-2.172-0.001
207A878PHE 00.0040.0054.233-0.944-0.8230.001-0.023-0.0990.000
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