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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: 9YKK2

Calculation Name: 4OHA-A-MD59-10600ps

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 -12778413.090218
FMO2-HF: Nuclear repulsion 12539140.324925
FMO2-HF: Total energy -239272.765293
FMO2-MP2: Total energy -239911.119709


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.
-85.611-46.70751.593-27.165-63.340-0.019


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.
-85.611-46.70751.593-27.165-63.340.019
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 : -0.001
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 00.029-0.00626.646-0.010-0.0100.0000.0000.0000.000
2A673PHE 0-0.039-0.01820.2100.0380.0380.0000.0000.0000.000
3A674LEU 00.000-0.01520.2580.0620.0620.0000.0000.0000.000
4A675ASN 00.0240.02321.2910.0900.0900.0000.0000.0000.000
5A676VAL 00.0330.03120.6090.0110.0110.0000.0000.0000.000
6A677LEU 0-0.021-0.01117.0840.0300.0300.0000.0000.0000.000
7A678GLU -1-0.699-0.78316.6900.8970.8970.0000.0000.0000.000
8A679ALA 00.0140.01817.8040.0240.0240.0000.0000.0000.000
9A680ILE 0-0.0180.01016.095-0.062-0.0620.0000.0000.0000.000
10A681GLU -1-0.729-0.79010.8032.3692.3690.0000.0000.0000.000
11A682PRO 0-0.0260.00810.156-0.178-0.1780.0000.0000.0000.000
12A683GLY 00.0740.06111.8410.3040.3040.0000.0000.0000.000
13A684VAL 0-0.0340.0019.7780.2270.2270.0000.0000.0000.000
14A685VAL 0-0.053-0.0026.601-0.555-0.5550.0000.0000.0000.000
15A686CYS 0-0.029-0.0077.0670.4260.4260.0000.0000.0000.000
16A687ALA 00.009-0.0016.362-0.737-0.7370.0000.0000.0000.000
17A688GLY 0-0.0180.0037.671-0.614-0.6140.0000.0000.0000.000
18A689HIS 10.8340.9209.6132.4482.4480.0000.0000.0000.000
19A690ASP -1-0.734-0.80811.520-0.700-0.7000.0000.0000.0000.000
20A691ASN 00.001-0.02112.362-0.090-0.0900.0000.0000.0000.000
21A692ASN 0-0.0060.02916.1660.2300.2300.0000.0000.0000.000
22A693GLN 00.0740.05917.296-0.078-0.0780.0000.0000.0000.000
23A694PRO 00.0110.02317.725-0.047-0.0470.0000.0000.0000.000
24A695ASP -1-0.771-0.80613.414-1.008-1.0080.0000.0000.0000.000
25A696SER 0-0.039-0.02213.2700.1110.1110.0000.0000.0000.000
26A697PHE 00.0400.0217.267-0.418-0.4180.0000.0000.0000.000
27A698ALA 00.0280.0108.577-0.642-0.6420.0000.0000.0000.000
28A699ALA 00.0240.0349.246-0.765-0.7650.0000.0000.0000.000
29A700LEU 0-0.031-0.0097.916-0.460-0.4600.0000.0000.0000.000
30A701LEU 00.0110.0112.894-2.118-1.5830.147-0.100-0.5820.000
31A702SER 00.0200.0104.439-3.214-3.071-0.001-0.011-0.1310.000
32A703SER 0-0.0050.0006.678-0.358-0.3580.0000.0000.0000.000
33A704LEU 0-0.0180.0012.518-4.279-0.8371.498-1.035-3.9060.006
34A705ASN 0-0.0120.0231.935-30.435-27.3719.378-5.372-7.070-0.071
35A706GLU -1-0.706-0.7983.723-3.017-2.7700.0050.052-0.3050.000
36A707LEU 0-0.020-0.0082.208-2.0670.0211.859-0.821-3.1270.002
37A708GLY 00.0440.0102.904-1.5530.1860.503-0.830-1.413-0.006
38A709GLU -1-0.704-0.8593.3000.5940.6510.0720.167-0.2970.000
39A710ARG 10.7700.8496.5764.5004.5000.0000.0000.0000.000
40A711GLN 00.016-0.0112.027-2.143-1.5576.133-2.275-4.4440.003
41A712LEU 0-0.0170.0086.1381.3411.3410.0000.0000.0000.000
42A713VAL 00.0040.0008.6260.6600.6600.0000.0000.0000.000
43A714HIS 10.8410.9108.9770.6280.6280.0000.0000.0000.000
44A715VAL 00.0390.0207.8020.3480.3480.0000.0000.0000.000
45A716VAL 0-0.013-0.00410.7390.1250.1250.0000.0000.0000.000
46A717LYS 10.8130.90114.1630.5540.5540.0000.0000.0000.000
47A718TRP 0-0.0070.00511.9920.1190.1190.0000.0000.0000.000
48A719ALA 00.0440.01614.113-0.003-0.0030.0000.0000.0000.000
49A720LYS 10.8120.89515.6730.1620.1620.0000.0000.0000.000
50A721ALA 0-0.0270.00718.051-0.042-0.0420.0000.0000.0000.000
51A722LEU 00.0270.03115.3350.0300.0300.0000.0000.0000.000
52A723PRO 00.0020.00619.391-0.080-0.0800.0000.0000.0000.000
53A724GLY 00.0530.02822.6330.0540.0540.0000.0000.0000.000
54A725PHE 0-0.0080.00417.703-0.021-0.0210.0000.0000.0000.000
55A726ARG 10.8370.90021.921-0.221-0.2210.0000.0000.0000.000
56A727ASN 00.0160.02924.502-0.006-0.0060.0000.0000.0000.000
57A728LEU 00.0200.03321.048-0.018-0.0180.0000.0000.0000.000
58A729HIS 10.8930.95925.181-0.077-0.0770.0000.0000.0000.000
59A730VAL 00.0520.02522.7190.0230.0230.0000.0000.0000.000
60A731ASP -1-0.727-0.83121.478-0.097-0.0970.0000.0000.0000.000
61A732ASP -1-0.753-0.83820.2960.1710.1710.0000.0000.0000.000
62A733GLN 00.0050.01819.6040.0390.0390.0000.0000.0000.000
63A734MET 0-0.0300.02717.255-0.003-0.0030.0000.0000.0000.000
64A735ALA 00.0410.02515.619-0.004-0.0040.0000.0000.0000.000
65A736VAL 0-0.014-0.00415.0190.0770.0770.0000.0000.0000.000
66A737ILE 00.0270.02912.3190.2300.2300.0000.0000.0000.000
67A738GLN 0-0.019-0.01211.0000.2740.2740.0000.0000.0000.000
68A739TYR 0-0.003-0.00410.193-0.017-0.0170.0000.0000.0000.000
69A740SER 0-0.014-0.01310.7850.2970.2970.0000.0000.0000.000
70A741TRP 00.0210.0063.1470.4131.1040.067-0.106-0.6510.000
71A742MET 00.0010.0152.597-1.5260.9201.120-0.963-2.6030.011
72A743GLY 00.0450.0123.9781.9642.0930.000-0.012-0.1160.000
73A744LEU 0-0.037-0.0176.3200.4940.4940.0000.0000.0000.000
74A745MET 0-0.0580.0092.427-6.465-3.0415.047-1.887-6.5840.018
75A746VAL 00.0150.0112.6340.6983.9122.081-1.675-3.6210.009
76A747PHE 0-0.007-0.0123.411-0.920-0.8010.0700.097-0.2870.002
77A748ALA 00.0210.0145.037-0.870-0.872-0.001-0.0060.0080.000
78A749MET 0-0.0280.0172.450-6.691-3.3864.001-2.199-5.1080.020
79A750GLY 00.0600.0304.527-2.311-2.1310.001-0.032-0.1490.000
80A751TRP 00.0280.0147.180-0.876-0.8760.0000.0000.0000.000
81A752ARG 10.8280.9132.927-13.526-11.8340.421-0.722-1.3910.007
82A753SER 0-0.016-0.0266.927-0.875-0.8750.0000.0000.0000.000
83A754PHE 0-0.0230.0229.553-0.595-0.5950.0000.0000.0000.000
84A755THR 00.019-0.00311.644-0.381-0.3810.0000.0000.0000.000
85A756ASN 0-0.0020.02010.5250.0220.0220.0000.0000.0000.000
86A757VAL 00.0190.01611.205-0.286-0.2860.0000.0000.0000.000
87A758ASN 00.0370.04314.020-0.021-0.0210.0000.0000.0000.000
88A759SER 00.017-0.01311.754-0.025-0.0250.0000.0000.0000.000
89A760ARG 10.7850.90912.825-0.723-0.7230.0000.0000.0000.000
90A761MET 0-0.038-0.01311.521-0.277-0.2770.0000.0000.0000.000
91A762LEU 0-0.0070.0025.7240.1820.1820.0000.0000.0000.000
92A763TYR 00.0370.0046.764-0.725-0.7250.0000.0000.0000.000
93A764PHE 00.0150.0012.628-4.0290.6604.349-2.390-6.6480.019
94A765ALA 00.0270.0223.3820.9841.2480.0710.397-0.732-0.001
95A766PRO 00.0370.0406.116-0.267-0.2670.0000.0000.0000.000
96A767ASP -1-0.707-0.8149.334-1.425-1.4250.0000.0000.0000.000
97A768LEU 0-0.055-0.0245.200-0.752-0.7520.0000.0000.0000.000
98A769VAL 00.0180.0216.7161.0611.0610.0000.0000.0000.000
99A770PHE 00.012-0.0137.806-0.589-0.5890.0000.0000.0000.000
100A771ASN 00.0500.03110.1510.2980.2980.0000.0000.0000.000
101A772GLU -1-0.722-0.83312.5360.7720.7720.0000.0000.0000.000
102A773TYR 0-0.005-0.01214.240-0.060-0.0600.0000.0000.0000.000
103A774ARG 10.8010.87511.1700.4270.4270.0000.0000.0000.000
104A775MET 0-0.0250.0099.376-0.240-0.2400.0000.0000.0000.000
105A776HIS 10.8430.92010.5620.0270.0270.0000.0000.0000.000
106A777LYS 10.8000.91411.9390.5750.5750.0000.0000.0000.000
107A778SER 00.020-0.0176.349-0.176-0.1760.0000.0000.0000.000
108A779ARG 10.8010.8847.1121.0321.0320.0000.0000.0000.000
109A780MET 00.0050.0272.952-1.680-0.7020.208-0.272-0.9130.001
110A781TYR 00.0010.0047.8700.6190.6190.0000.0000.0000.000
111A782SER 00.0170.00210.6950.1730.1730.0000.0000.0000.000
112A783GLN 00.0440.0086.288-0.125-0.1250.0000.0000.0000.000
113A784CYS 0-0.036-0.0216.7230.5970.5970.0000.0000.0000.000
114A785VAL 00.0420.0247.6670.2330.2330.0000.0000.0000.000
115A786ARG 10.7450.8748.982-1.710-1.7100.0000.0000.0000.000
116A787MET 0-0.0090.0103.234-0.9160.7050.607-0.821-1.4060.008
117A788ARG 10.8450.9077.452-1.290-1.2900.0000.0000.0000.000
118A789HIS 10.8130.91110.103-1.695-1.6950.0000.0000.0000.000
119A790LEU 0-0.001-0.0117.502-0.106-0.1060.0000.0000.0000.000
120A791SER 00.009-0.0219.0300.0310.0310.0000.0000.0000.000
121A792GLN 00.0210.00210.671-0.373-0.3730.0000.0000.0000.000
122A793GLU -1-0.691-0.79413.8691.1561.1560.0000.0000.0000.000
123A794PHE 00.0020.0129.587-0.178-0.1780.0000.0000.0000.000
124A795GLY 00.0440.03415.138-0.160-0.1600.0000.0000.0000.000
125A796TRP 0-0.052-0.01517.051-0.100-0.1000.0000.0000.0000.000
126A797LEU 0-0.0030.00117.200-0.129-0.1290.0000.0000.0000.000
127A798GLN 00.0480.06419.944-0.074-0.0740.0000.0000.0000.000
128A799ILE 0-0.042-0.00415.827-0.067-0.0670.0000.0000.0000.000
129A800THR 00.0490.01718.0680.0470.0470.0000.0000.0000.000
130A801PRO 00.0290.00416.3240.1210.1210.0000.0000.0000.000
131A802GLN 00.0170.01916.6480.1320.1320.0000.0000.0000.000
132A803GLU -1-0.695-0.79818.5781.1261.1260.0000.0000.0000.000
133A804PHE 00.0240.0139.4100.0640.0640.0000.0000.0000.000
134A805LEU 0-0.0070.00213.8140.1670.1670.0000.0000.0000.000
135A806CYS 0-0.020-0.00215.183-0.037-0.0370.0000.0000.0000.000
136A807MET 0-0.051-0.01714.477-0.034-0.0340.0000.0000.0000.000
137A808LYS 10.7940.8758.692-2.414-2.4140.0000.0000.0000.000
138A809ALA 00.0070.00612.3960.0120.0120.0000.0000.0000.000
139A810LEU 00.0070.00114.996-0.099-0.0990.0000.0000.0000.000
140A811LEU 0-0.0070.0109.330-0.065-0.0650.0000.0000.0000.000
141A812LEU 0-0.0080.01112.7780.0110.0110.0000.0000.0000.000
142A813PHE 0-0.0180.00513.833-0.202-0.2020.0000.0000.0000.000
143A814SER 00.0250.01214.059-0.086-0.0860.0000.0000.0000.000
144A815ILE 0-0.045-0.00612.4990.0590.0590.0000.0000.0000.000
145A816ILE 00.0030.02515.745-0.068-0.0680.0000.0000.0000.000
146A817PRO 00.0190.02218.8790.0210.0210.0000.0000.0000.000
147A818VAL 0-0.019-0.00220.3750.0150.0150.0000.0000.0000.000
148A819ASP -1-0.736-0.77723.4070.1190.1190.0000.0000.0000.000
149A820GLY 00.0380.04423.980-0.026-0.0260.0000.0000.0000.000
150A821LEU 0-0.0210.00720.259-0.047-0.0470.0000.0000.0000.000
151A822LYS 10.8670.92023.9110.0260.0260.0000.0000.0000.000
152A823ASN 0-0.0210.00526.560-0.027-0.0270.0000.0000.0000.000
153A824GLN 00.0240.01323.1520.0060.0060.0000.0000.0000.000
154A825LYS 10.8380.92326.511-0.172-0.1720.0000.0000.0000.000
155A826PHE 00.0140.01627.2400.0260.0260.0000.0000.0000.000
156A827PHE 00.0270.01718.8040.0280.0280.0000.0000.0000.000
157A828ASP -1-0.687-0.79223.7000.4790.4790.0000.0000.0000.000
158A829GLU -1-0.709-0.77925.6140.4220.4220.0000.0000.0000.000
159A830LEU 0-0.0190.00921.7740.0280.0280.0000.0000.0000.000
160A831ARG 10.8130.87018.322-0.856-0.8560.0000.0000.0000.000
161A832MET 0-0.0400.00622.3240.0480.0480.0000.0000.0000.000
162A833ASN 00.0090.01925.099-0.011-0.0110.0000.0000.0000.000
163A834TYR 00.0220.00118.8980.0490.0490.0000.0000.0000.000
164A835ILE 00.0000.01621.6570.0730.0730.0000.0000.0000.000
165A836LYS 10.8220.91223.137-0.446-0.4460.0000.0000.0000.000
166A837GLU -1-0.712-0.79623.0560.5660.5660.0000.0000.0000.000
167A838LEU 00.0330.02219.1710.0080.0080.0000.0000.0000.000
168A839ASP -1-0.713-0.79822.8980.6710.6710.0000.0000.0000.000
169A840ARG 10.7770.90426.285-0.554-0.5540.0000.0000.0000.000
170A841ILE 00.0090.00421.631-0.031-0.0310.0000.0000.0000.000
171A842ILE 0-0.0100.01422.9290.0030.0030.0000.0000.0000.000
172A843ALA 00.0570.01725.962-0.023-0.0230.0000.0000.0000.000
173A844CYS 0-0.077-0.01227.162-0.044-0.0440.0000.0000.0000.000
174A845LYS 10.8170.90425.499-0.684-0.6840.0000.0000.0000.000
175A846ARG 10.7950.89223.523-0.852-0.8520.0000.0000.0000.000
176A847LYS 10.8390.92330.876-0.413-0.4130.0000.0000.0000.000
177A848ASN 0-0.040-0.01633.444-0.026-0.0260.0000.0000.0000.000
178A849PRO 00.0490.06134.0860.0060.0060.0000.0000.0000.000
179A850THR 00.0520.01432.3110.0240.0240.0000.0000.0000.000
180A851SER 0-0.0130.00530.9390.0350.0350.0000.0000.0000.000
181A852CYS 0-0.0240.01128.5710.0560.0560.0000.0000.0000.000
182A853SER 00.0340.00927.3860.0540.0540.0000.0000.0000.000
183A854ARG 10.8450.91427.042-0.605-0.6050.0000.0000.0000.000
184A855ARG 10.7550.87821.207-0.982-0.9820.0000.0000.0000.000
185A856PHE 00.0430.02022.9660.0960.0960.0000.0000.0000.000
186A857TYR 0-0.054-0.00722.4720.0620.0620.0000.0000.0000.000
187A858GLN 0-0.010-0.01521.1250.0810.0810.0000.0000.0000.000
188A859LEU 00.0250.00918.3360.1390.1390.0000.0000.0000.000
189A860THR 00.0370.00917.3590.1320.1320.0000.0000.0000.000
190A861LYS 10.7510.88517.809-0.864-0.8640.0000.0000.0000.000
191A862LEU 00.0470.03413.4630.0780.0780.0000.0000.0000.000
192A863LEU 00.0440.03813.3510.2650.2650.0000.0000.0000.000
193A864ASP -1-0.704-0.82613.1201.3231.3230.0000.0000.0000.000
194A865SER 0-0.068-0.03413.2560.1150.1150.0000.0000.0000.000
195A866VAL 00.0650.0377.4980.1720.1720.0000.0000.0000.000
196A867GLN 00.0330.0209.0200.4140.4140.0000.0000.0000.000
197A868PRO 0-0.038-0.00311.3570.0110.0110.0000.0000.0000.000
198A869ILE 00.0390.0215.715-0.075-0.0750.0000.0000.0000.000
199A870ALA 0-0.0110.0127.0810.5330.5330.0000.0000.0000.000
200A871ARG 10.8250.9128.086-0.917-0.9170.0000.0000.0000.000
201A872GLU -1-0.738-0.8179.1951.3851.3850.0000.0000.0000.000
202A873LEU 00.0180.0082.719-1.942-0.5040.448-0.538-1.3480.004
203A874HIS 00.0360.0174.734-0.429-0.267-0.001-0.006-0.1560.000
204A875GLN 00.0190.0356.973-0.655-0.6550.0000.0000.0000.000
205A876PHE 00.0020.0122.845-1.135-0.3970.148-0.126-0.7610.000
206A877THR 0-0.023-0.0352.298-1.074-1.7693.207-0.492-2.020-0.001
207A878PHE 0-0.0070.0044.238-0.969-0.8450.001-0.024-0.1010.000
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