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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: 5986Z

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 -12784393.468505
FMO2-HF: Nuclear repulsion 12545045.28917
FMO2-HF: Total energy -239348.179336
FMO2-MP2: Total energy -239986.681071


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.
-90.790-51.88456.444-30.041-65.313-0.028


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.
-90.79-51.88456.444-30.041-65.3130.028
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 : 0.029 / q_NPA : -0.005
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 10.7380.87426.839-0.594-0.5940.0000.0000.0000.000
2A673PHE 00.0660.01620.6220.0320.0320.0000.0000.0000.000
3A674LEU 00.0340.00320.3750.0580.0580.0000.0000.0000.000
4A675ASN 0-0.0110.00621.4140.1090.1090.0000.0000.0000.000
5A676VAL 00.0340.03120.7950.0220.0220.0000.0000.0000.000
6A677LEU 0-0.015-0.00617.1780.0410.0410.0000.0000.0000.000
7A678GLU -1-0.684-0.75716.8341.0591.0590.0000.0000.0000.000
8A679ALA 00.0340.03117.8730.0520.0520.0000.0000.0000.000
9A680ILE 0-0.0130.00316.082-0.041-0.0410.0000.0000.0000.000
10A681GLU -1-0.714-0.78810.9252.7542.7540.0000.0000.0000.000
11A682PRO 0-0.0030.01710.044-0.172-0.1720.0000.0000.0000.000
12A683GLY 00.0350.04011.8340.2790.2790.0000.0000.0000.000
13A684VAL 0-0.045-0.0099.9500.4220.4220.0000.0000.0000.000
14A685VAL 0-0.0080.0106.887-0.535-0.5350.0000.0000.0000.000
15A686CYS 0-0.018-0.0107.0360.6720.6720.0000.0000.0000.000
16A687ALA 00.007-0.0076.274-0.560-0.5600.0000.0000.0000.000
17A688GLY 00.0150.0257.716-0.642-0.6420.0000.0000.0000.000
18A689HIS 10.8320.9209.4891.5711.5710.0000.0000.0000.000
19A690ASP -1-0.716-0.80011.450-0.414-0.4140.0000.0000.0000.000
20A691ASN 0-0.010-0.01312.657-0.042-0.0420.0000.0000.0000.000
21A692ASN 00.0450.04816.1690.1960.1960.0000.0000.0000.000
22A693GLN 0-0.0220.02517.310-0.033-0.0330.0000.0000.0000.000
23A694PRO 00.0430.03117.774-0.002-0.0020.0000.0000.0000.000
24A695ASP -1-0.727-0.78913.295-0.660-0.6600.0000.0000.0000.000
25A696SER 00.0070.01213.5900.0250.0250.0000.0000.0000.000
26A697PHE 00.0320.0037.290-0.292-0.2920.0000.0000.0000.000
27A698ALA 00.0380.0128.639-0.640-0.6400.0000.0000.0000.000
28A699ALA 00.0230.0238.829-0.716-0.7160.0000.0000.0000.000
29A700LEU 0-0.044-0.0148.062-0.368-0.3680.0000.0000.0000.000
30A701LEU 00.0120.0142.964-1.220-0.6880.120-0.096-0.5560.000
31A702SER 0-0.0050.0013.948-3.883-3.7080.000-0.046-0.1300.000
32A703SER 00.0080.0005.970-0.532-0.5320.0000.0000.0000.000
33A704LEU 0-0.0310.0002.427-4.177-0.4491.640-1.230-4.1390.012
34A705ASN 0-0.0110.0341.773-32.909-32.82314.567-6.722-7.931-0.063
35A706GLU -1-0.674-0.7683.288-2.344-2.2400.0640.268-0.4370.001
36A707LEU 0-0.026-0.0102.250-2.057-0.0571.573-0.701-2.8720.001
37A708GLY 00.0260.0082.823-1.2540.4600.486-0.860-1.340-0.005
38A709GLU -1-0.705-0.8373.202-0.004-0.0720.1020.300-0.3340.000
39A710ARG 10.7910.8666.6203.2203.2200.0000.0000.0000.000
40A711GLN 00.0450.0082.1720.0030.9065.707-2.146-4.464-0.003
41A712LEU 0-0.0140.0176.3041.0141.0140.0000.0000.0000.000
42A713VAL 00.0100.0068.6930.4970.4970.0000.0000.0000.000
43A714HIS 10.8480.9109.149-0.079-0.0790.0000.0000.0000.000
44A715VAL 00.0120.0087.6650.2280.2280.0000.0000.0000.000
45A716VAL 0-0.015-0.01310.6610.0300.0300.0000.0000.0000.000
46A717LYS 10.8200.90514.0570.1630.1630.0000.0000.0000.000
47A718TRP 0-0.025-0.00512.3790.0840.0840.0000.0000.0000.000
48A719ALA 00.0340.01114.295-0.029-0.0290.0000.0000.0000.000
49A720LYS 10.8060.89715.8260.0120.0120.0000.0000.0000.000
50A721ALA 00.0050.02818.197-0.063-0.0630.0000.0000.0000.000
51A722LEU 00.0100.02115.4650.0190.0190.0000.0000.0000.000
52A723PRO 00.0000.00119.536-0.091-0.0910.0000.0000.0000.000
53A724GLY 00.0380.03022.6610.0390.0390.0000.0000.0000.000
54A725PHE 00.0010.01417.813-0.029-0.0290.0000.0000.0000.000
55A726ARG 10.8680.91122.009-0.316-0.3160.0000.0000.0000.000
56A727ASN 0-0.0370.00224.771-0.014-0.0140.0000.0000.0000.000
57A728LEU 00.0220.02721.197-0.026-0.0260.0000.0000.0000.000
58A729HIS 10.8970.95525.096-0.039-0.0390.0000.0000.0000.000
59A730VAL 00.0320.00722.1810.0190.0190.0000.0000.0000.000
60A731ASP -1-0.736-0.84121.254-0.133-0.1330.0000.0000.0000.000
61A732ASP -1-0.731-0.81920.2590.1170.1170.0000.0000.0000.000
62A733GLN 00.0310.03419.5810.0480.0480.0000.0000.0000.000
63A734MET 0-0.0100.00716.8160.0290.0290.0000.0000.0000.000
64A735ALA 00.0350.03215.344-0.022-0.0220.0000.0000.0000.000
65A736VAL 0-0.003-0.00414.9330.0600.0600.0000.0000.0000.000
66A737ILE 00.0280.02612.3940.2510.2510.0000.0000.0000.000
67A738GLN 00.0060.00710.8650.3360.3360.0000.0000.0000.000
68A739TYR 0-0.003-0.01010.028-0.046-0.0460.0000.0000.0000.000
69A740SER 0-0.022-0.00710.7410.3080.3080.0000.0000.0000.000
70A741TRP 00.0180.0032.6980.3701.2310.282-0.141-1.0030.000
71A742MET 00.0020.0142.533-1.2151.0311.245-0.923-2.5670.012
72A743GLY 00.0300.0104.1531.8661.9530.000-0.006-0.0810.000
73A744LEU 0-0.032-0.0176.4130.5780.5780.0000.0000.0000.000
74A745MET 0-0.0530.0062.466-6.246-2.5195.353-1.954-7.1270.018
75A746VAL 00.0250.0182.5251.1263.8952.810-1.771-3.8080.012
76A747PHE 00.004-0.0063.398-1.159-1.0080.0780.074-0.3040.002
77A748ALA 00.0130.0065.016-0.909-0.903-0.001-0.0050.0000.000
78A749MET 0-0.0320.0112.610-6.590-2.9972.117-1.729-3.9810.016
79A750GLY 00.0570.0264.721-2.146-2.0140.000-0.015-0.1160.000
80A751TRP 00.0310.0127.442-0.883-0.8830.0000.0000.0000.000
81A752ARG 10.8050.9042.872-15.292-13.5970.480-0.743-1.4330.007
82A753SER 0-0.013-0.0237.075-0.863-0.8630.0000.0000.0000.000
83A754PHE 0-0.0340.0169.784-0.615-0.6150.0000.0000.0000.000
84A755THR 00.0190.00212.125-0.389-0.3890.0000.0000.0000.000
85A756ASN 0-0.0190.02210.3480.0160.0160.0000.0000.0000.000
86A757VAL 00.0200.01511.422-0.320-0.3200.0000.0000.0000.000
87A758ASN 00.0330.04814.218-0.023-0.0230.0000.0000.0000.000
88A759SER 00.024-0.00212.070-0.054-0.0540.0000.0000.0000.000
89A760ARG 10.7940.91313.143-0.925-0.9250.0000.0000.0000.000
90A761MET 0-0.058-0.02411.609-0.272-0.2720.0000.0000.0000.000
91A762LEU 0-0.0010.0025.7070.1950.1950.0000.0000.0000.000
92A763TYR 00.016-0.0096.910-0.680-0.6800.0000.0000.0000.000
93A764PHE 00.0180.0092.652-3.8571.0143.778-2.418-6.2310.021
94A765ALA 00.0440.0293.4281.5422.1570.0640.004-0.6820.000
95A766PRO 00.0310.0256.119-0.463-0.4630.0000.0000.0000.000
96A767ASP -1-0.754-0.8319.306-0.513-0.5130.0000.0000.0000.000
97A768LEU 0-0.023-0.0135.307-0.635-0.6350.0000.0000.0000.000
98A769VAL 00.0190.0187.0750.9530.9530.0000.0000.0000.000
99A770PHE 00.013-0.0047.829-0.524-0.5240.0000.0000.0000.000
100A771ASN 00.0410.02010.2630.3060.3060.0000.0000.0000.000
101A772GLU -1-0.689-0.81912.4680.9700.9700.0000.0000.0000.000
102A773TYR 0-0.016-0.00414.115-0.098-0.0980.0000.0000.0000.000
103A774ARG 10.7970.88511.368-0.155-0.1550.0000.0000.0000.000
104A775MET 0-0.0300.0139.279-0.241-0.2410.0000.0000.0000.000
105A776HIS 10.8410.94610.7250.0400.0400.0000.0000.0000.000
106A777LYS 10.8190.93411.9770.5060.5060.0000.0000.0000.000
107A778SER 00.024-0.0136.567-0.206-0.2060.0000.0000.0000.000
108A779ARG 10.7890.8917.1931.1921.1920.0000.0000.0000.000
109A780MET 00.0010.0253.664-1.463-0.7180.025-0.162-0.6080.000
110A781TYR 00.012-0.0037.9950.7190.7190.0000.0000.0000.000
111A782SER 00.0100.00510.8090.1980.1980.0000.0000.0000.000
112A783GLN 00.0750.0236.210-0.075-0.0750.0000.0000.0000.000
113A784CYS 0-0.028-0.0166.8940.7270.7270.0000.0000.0000.000
114A785VAL 00.0330.0217.8180.2340.2340.0000.0000.0000.000
115A786ARG 10.8170.8989.209-1.603-1.6030.0000.0000.0000.000
116A787MET 00.0070.0183.253-0.8600.7440.426-0.756-1.2730.007
117A788ARG 10.8400.9147.586-1.377-1.3770.0000.0000.0000.000
118A789HIS 10.7840.89410.137-1.784-1.7840.0000.0000.0000.000
119A790LEU 00.003-0.0027.438-0.129-0.1290.0000.0000.0000.000
120A791SER 00.006-0.0209.2310.0430.0430.0000.0000.0000.000
121A792GLN 00.0290.01910.822-0.361-0.3610.0000.0000.0000.000
122A793GLU -1-0.714-0.79213.9651.2771.2770.0000.0000.0000.000
123A794PHE 00.0130.0139.715-0.201-0.2010.0000.0000.0000.000
124A795GLY 00.0300.02715.209-0.154-0.1540.0000.0000.0000.000
125A796TRP 0-0.036-0.02117.102-0.115-0.1150.0000.0000.0000.000
126A797LEU 0-0.0060.00717.363-0.133-0.1330.0000.0000.0000.000
127A798GLN 0-0.0010.01420.040-0.077-0.0770.0000.0000.0000.000
128A799ILE 0-0.0250.01215.774-0.075-0.0750.0000.0000.0000.000
129A800THR 00.0110.00718.3540.0830.0830.0000.0000.0000.000
130A801PRO 00.0410.01516.4270.1400.1400.0000.0000.0000.000
131A802GLN 00.0040.01316.8100.1380.1380.0000.0000.0000.000
132A803GLU -1-0.684-0.81418.7141.2341.2340.0000.0000.0000.000
133A804PHE 00.0320.0149.3480.0270.0270.0000.0000.0000.000
134A805LEU 0-0.0140.00413.9800.1450.1450.0000.0000.0000.000
135A806CYS 0-0.034-0.00715.356-0.048-0.0480.0000.0000.0000.000
136A807MET 0-0.029-0.00514.447-0.047-0.0470.0000.0000.0000.000
137A808LYS 10.7830.8708.737-2.756-2.7560.0000.0000.0000.000
138A809ALA 00.0090.00012.4940.0120.0120.0000.0000.0000.000
139A810LEU 00.0010.00515.087-0.110-0.1100.0000.0000.0000.000
140A811LEU 0-0.0250.0049.337-0.089-0.0890.0000.0000.0000.000
141A812LEU 0-0.0140.00812.7890.0110.0110.0000.0000.0000.000
142A813PHE 00.0070.00413.927-0.205-0.2050.0000.0000.0000.000
143A814SER 00.0150.01014.002-0.088-0.0880.0000.0000.0000.000
144A815ILE 0-0.034-0.00612.3700.0320.0320.0000.0000.0000.000
145A816ILE 00.0200.02615.744-0.055-0.0550.0000.0000.0000.000
146A817PRO 00.0200.01518.6490.0080.0080.0000.0000.0000.000
147A818VAL 00.0010.01620.0070.0300.0300.0000.0000.0000.000
148A819ASP -1-0.716-0.77022.7700.0190.0190.0000.0000.0000.000
149A820GLY 00.0490.05323.827-0.024-0.0240.0000.0000.0000.000
150A821LEU 0-0.0080.00920.344-0.057-0.0570.0000.0000.0000.000
151A822LYS 10.7840.88924.0670.0940.0940.0000.0000.0000.000
152A823ASN 0-0.0300.00426.292-0.023-0.0230.0000.0000.0000.000
153A824GLN 00.0380.01523.4020.0070.0070.0000.0000.0000.000
154A825LYS 10.8800.93026.542-0.155-0.1550.0000.0000.0000.000
155A826PHE 0-0.0030.00927.2610.0310.0310.0000.0000.0000.000
156A827PHE 00.0290.01918.8150.0380.0380.0000.0000.0000.000
157A828ASP -1-0.680-0.78323.6980.4750.4750.0000.0000.0000.000
158A829GLU -1-0.715-0.74225.7100.4500.4500.0000.0000.0000.000
159A830LEU 0-0.0110.01221.7050.0340.0340.0000.0000.0000.000
160A831ARG 10.8310.89117.951-0.886-0.8860.0000.0000.0000.000
161A832MET 0-0.0550.00422.1050.0510.0510.0000.0000.0000.000
162A833ASN 00.0080.00725.202-0.009-0.0090.0000.0000.0000.000
163A834TYR 00.0710.02519.1230.0010.0010.0000.0000.0000.000
164A835ILE 00.0030.01921.4610.0760.0760.0000.0000.0000.000
165A836LYS 10.8530.92423.048-0.477-0.4770.0000.0000.0000.000
166A837GLU -1-0.733-0.79923.0410.6300.6300.0000.0000.0000.000
167A838LEU 00.0090.00719.4540.0170.0170.0000.0000.0000.000
168A839ASP -1-0.714-0.80822.8220.7190.7190.0000.0000.0000.000
169A840ARG 10.8210.92926.195-0.625-0.6250.0000.0000.0000.000
170A841ILE 0-0.0010.00121.857-0.026-0.0260.0000.0000.0000.000
171A842ILE 0-0.028-0.00323.0470.0020.0020.0000.0000.0000.000
172A843ALA 00.0390.00526.056-0.025-0.0250.0000.0000.0000.000
173A844CYS 0-0.095-0.03227.359-0.052-0.0520.0000.0000.0000.000
174A845LYS 10.8370.92625.816-0.750-0.7500.0000.0000.0000.000
175A846ARG 10.8250.91623.598-0.932-0.9320.0000.0000.0000.000
176A847LYS 10.9030.96830.934-0.461-0.4610.0000.0000.0000.000
177A848ASN 0-0.0240.00333.583-0.030-0.0300.0000.0000.0000.000
178A849PRO 00.0350.05434.0180.0030.0030.0000.0000.0000.000
179A850THR 00.001-0.02132.5140.0210.0210.0000.0000.0000.000
180A851SER 00.0160.02230.9200.0300.0300.0000.0000.0000.000
181A852CYS 00.0000.01628.6050.0590.0590.0000.0000.0000.000
182A853SER 0-0.033-0.02527.4340.0500.0500.0000.0000.0000.000
183A854ARG 10.8360.89327.135-0.659-0.6590.0000.0000.0000.000
184A855ARG 10.7590.87321.233-1.084-1.0840.0000.0000.0000.000
185A856PHE 00.0310.01322.9890.0980.0980.0000.0000.0000.000
186A857TYR 0-0.0200.00222.4000.0590.0590.0000.0000.0000.000
187A858GLN 00.0110.00421.2840.1000.1000.0000.0000.0000.000
188A859LEU 00.0320.00818.3920.1260.1260.0000.0000.0000.000
189A860THR 00.0330.00517.3760.1290.1290.0000.0000.0000.000
190A861LYS 10.7420.88417.830-0.933-0.9330.0000.0000.0000.000
191A862LEU 00.0330.02513.4530.0750.0750.0000.0000.0000.000
192A863LEU 00.0190.02713.3060.2850.2850.0000.0000.0000.000
193A864ASP -1-0.707-0.82713.2141.3291.3290.0000.0000.0000.000
194A865SER 0-0.066-0.02712.9090.1400.1400.0000.0000.0000.000
195A866VAL 00.0530.0367.5940.1640.1640.0000.0000.0000.000
196A867GLN 00.0420.0378.9760.4000.4000.0000.0000.0000.000
197A868PRO 0-0.0140.00011.1690.0130.0130.0000.0000.0000.000
198A869ILE 0-0.0190.0035.755-0.069-0.0690.0000.0000.0000.000
199A870ALA 00.0290.0166.8470.5750.5750.0000.0000.0000.000
200A871ARG 10.8070.9127.876-0.756-0.7560.0000.0000.0000.000
201A872GLU -1-0.730-0.8029.3561.0231.0230.0000.0000.0000.000
202A873LEU 00.0100.0152.769-2.113-0.5770.365-0.539-1.3620.004
203A874HIS 00.0340.0104.713-0.748-0.515-0.001-0.009-0.2230.000
204A875GLN 00.0120.0186.584-0.886-0.8860.0000.0000.0000.000
205A876PHE 0-0.0060.0122.685-1.295-0.4630.359-0.169-1.0230.000
206A877THR 0-0.043-0.0502.231-1.758-2.2723.336-0.619-2.203-0.002
207A878PHE 00.0330.0204.066-1.233-1.0940.003-0.033-0.1090.000
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