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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: 6388Z

Calculation Name: 4OHA-A-MD59-10200ps

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 -12752208.144289
FMO2-HF: Nuclear repulsion 12512935.461125
FMO2-HF: Total energy -239272.683164
FMO2-MP2: Total energy -239910.943416


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.
-89.652-48.35649.095-26.821-63.569-0.032


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.
-89.652-48.35649.095-26.821-63.5690.032
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 : 0.003
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 00.0430.00226.638-0.008-0.0080.0000.0000.0000.000
2A673PHE 0-0.050-0.02220.4670.0380.0380.0000.0000.0000.000
3A674LEU 00.015-0.01120.4520.0640.0640.0000.0000.0000.000
4A675ASN 0-0.0350.00221.3530.0950.0950.0000.0000.0000.000
5A676VAL 00.0280.02020.8450.0080.0080.0000.0000.0000.000
6A677LEU 0-0.0010.00117.1310.0280.0280.0000.0000.0000.000
7A678GLU -1-0.685-0.77216.9130.8910.8910.0000.0000.0000.000
8A679ALA 00.0110.02318.0740.0280.0280.0000.0000.0000.000
9A680ILE 0-0.0080.01015.935-0.042-0.0420.0000.0000.0000.000
10A681GLU -1-0.735-0.79010.9712.3512.3510.0000.0000.0000.000
11A682PRO 00.0020.01710.278-0.166-0.1660.0000.0000.0000.000
12A683GLY 00.0490.05111.5190.3600.3600.0000.0000.0000.000
13A684VAL 0-0.046-0.0109.8630.1660.1660.0000.0000.0000.000
14A685VAL 0-0.0190.0166.764-0.558-0.5580.0000.0000.0000.000
15A686CYS 0-0.015-0.0107.2370.5730.5730.0000.0000.0000.000
16A687ALA 00.0150.0036.319-0.723-0.7230.0000.0000.0000.000
17A688GLY 00.0070.0177.638-0.652-0.6520.0000.0000.0000.000
18A689HIS 10.7970.9099.4212.5492.5490.0000.0000.0000.000
19A690ASP -1-0.731-0.82011.436-0.684-0.6840.0000.0000.0000.000
20A691ASN 00.005-0.01612.377-0.083-0.0830.0000.0000.0000.000
21A692ASN 0-0.0220.00916.0490.2470.2470.0000.0000.0000.000
22A693GLN 00.0480.04617.208-0.051-0.0510.0000.0000.0000.000
23A694PRO 00.0680.04817.776-0.040-0.0400.0000.0000.0000.000
24A695ASP -1-0.783-0.81713.466-0.991-0.9910.0000.0000.0000.000
25A696SER 00.0000.00313.2240.1290.1290.0000.0000.0000.000
26A697PHE 00.0260.0147.466-0.375-0.3750.0000.0000.0000.000
27A698ALA 00.0380.0068.715-0.608-0.6080.0000.0000.0000.000
28A699ALA 00.0120.0149.192-0.775-0.7750.0000.0000.0000.000
29A700LEU 0-0.0140.0028.088-0.468-0.4680.0000.0000.0000.000
30A701LEU 00.0080.0162.951-2.042-1.5390.090-0.090-0.5020.000
31A702SER 00.0060.0024.504-3.633-3.491-0.001-0.008-0.1330.000
32A703SER 00.0230.0106.507-0.719-0.7190.0000.0000.0000.000
33A704LEU 0-0.0180.0042.500-4.463-1.0842.118-1.051-4.4450.006
34A705ASN 0-0.0240.0231.955-31.314-27.8398.644-5.327-6.791-0.071
35A706GLU -1-0.704-0.7923.855-3.076-2.8250.0030.011-0.2660.000
36A707LEU 0-0.007-0.0072.387-1.7660.1901.427-0.676-2.7080.001
37A708GLY 00.0210.0063.037-1.0250.5060.296-0.675-1.153-0.005
38A709GLU -1-0.716-0.8563.4880.2860.4630.0440.040-0.2620.000
39A710ARG 10.7630.8496.5894.5694.5690.0000.0000.0000.000
40A711GLN 00.001-0.0192.053-2.283-1.0274.882-2.095-4.0420.005
41A712LEU 0-0.0150.0106.3741.3261.3260.0000.0000.0000.000
42A713VAL 00.0130.0118.9080.6460.6460.0000.0000.0000.000
43A714HIS 10.8190.9079.2960.5570.5570.0000.0000.0000.000
44A715VAL 00.0190.0107.8040.3140.3140.0000.0000.0000.000
45A716VAL 0-0.012-0.00210.7700.1220.1220.0000.0000.0000.000
46A717LYS 10.7920.88614.2960.6140.6140.0000.0000.0000.000
47A718TRP 00.0200.01212.1430.1200.1200.0000.0000.0000.000
48A719ALA 00.0260.00614.2830.0120.0120.0000.0000.0000.000
49A720LYS 10.8040.89215.7860.2020.2020.0000.0000.0000.000
50A721ALA 00.0010.02218.071-0.044-0.0440.0000.0000.0000.000
51A722LEU 00.0180.02915.4450.0290.0290.0000.0000.0000.000
52A723PRO 00.001-0.00219.522-0.089-0.0890.0000.0000.0000.000
53A724GLY 00.0620.03022.4310.0490.0490.0000.0000.0000.000
54A725PHE 00.0140.01517.758-0.029-0.0290.0000.0000.0000.000
55A726ARG 10.8290.88222.099-0.217-0.2170.0000.0000.0000.000
56A727ASN 0-0.042-0.01024.658-0.010-0.0100.0000.0000.0000.000
57A728LEU 00.0070.02620.827-0.016-0.0160.0000.0000.0000.000
58A729HIS 10.9400.98124.988-0.047-0.0470.0000.0000.0000.000
59A730VAL 00.0420.01822.8300.0140.0140.0000.0000.0000.000
60A731ASP -1-0.730-0.84921.455-0.130-0.1300.0000.0000.0000.000
61A732ASP -1-0.759-0.83520.2660.1450.1450.0000.0000.0000.000
62A733GLN 0-0.0100.01619.5800.0240.0240.0000.0000.0000.000
63A734MET 0-0.0150.01817.173-0.005-0.0050.0000.0000.0000.000
64A735ALA 00.0310.02515.562-0.015-0.0150.0000.0000.0000.000
65A736VAL 0-0.008-0.00214.9790.0580.0580.0000.0000.0000.000
66A737ILE 00.0220.02912.3300.2320.2320.0000.0000.0000.000
67A738GLN 00.007-0.00210.9170.2420.2420.0000.0000.0000.000
68A739TYR 0-0.001-0.00310.081-0.052-0.0520.0000.0000.0000.000
69A740SER 0-0.008-0.01510.6540.2970.2970.0000.0000.0000.000
70A741TRP 00.0200.0082.9850.2100.9620.136-0.121-0.7670.000
71A742MET 00.0040.0172.632-1.3931.0860.935-0.901-2.5130.009
72A743GLY 00.0420.0084.0242.0142.1300.000-0.010-0.1060.000
73A744LEU 0-0.033-0.0166.3120.5330.5330.0000.0000.0000.000
74A745MET 0-0.0640.0062.455-6.000-2.3374.836-1.956-6.5420.020
75A746VAL 00.0130.0062.5950.9054.2722.745-2.017-4.0950.013
76A747PHE 0-0.007-0.0103.340-0.882-0.8700.0950.217-0.3240.002
77A748ALA 00.0210.0084.876-0.816-0.802-0.001-0.006-0.0070.000
78A749MET 0-0.0340.0102.516-6.861-3.2623.146-2.025-4.7210.019
79A750GLY 00.0640.0314.608-2.257-2.0990.000-0.024-0.1350.000
80A751TRP 00.0380.0177.293-0.948-0.9480.0000.0000.0000.000
81A752ARG 10.8370.9272.768-14.998-13.1460.729-0.875-1.7050.010
82A753SER 0-0.014-0.0196.993-0.846-0.8460.0000.0000.0000.000
83A754PHE 0-0.0250.0279.661-0.638-0.6380.0000.0000.0000.000
84A755THR 00.011-0.00211.804-0.379-0.3790.0000.0000.0000.000
85A756ASN 0-0.0010.01910.700-0.009-0.0090.0000.0000.0000.000
86A757VAL 0-0.0060.02211.280-0.287-0.2870.0000.0000.0000.000
87A758ASN 00.0580.05114.092-0.015-0.0150.0000.0000.0000.000
88A759SER 00.019-0.01411.797-0.013-0.0130.0000.0000.0000.000
89A760ARG 10.7730.91312.726-0.704-0.7040.0000.0000.0000.000
90A761MET 0-0.065-0.01311.424-0.251-0.2510.0000.0000.0000.000
91A762LEU 00.0010.0055.8880.2120.2120.0000.0000.0000.000
92A763TYR 00.023-0.0026.748-0.805-0.8050.0000.0000.0000.000
93A764PHE 00.0160.0062.606-4.0490.3445.124-2.478-7.0390.019
94A765ALA 00.0410.0273.2431.5731.7860.1530.530-0.896-0.001
95A766PRO 00.0520.0325.964-0.330-0.3300.0000.0000.0000.000
96A767ASP -1-0.727-0.8159.218-1.427-1.4270.0000.0000.0000.000
97A768LEU 0-0.044-0.0135.035-0.704-0.7040.0000.0000.0000.000
98A769VAL 00.0570.0346.6771.0851.0850.0000.0000.0000.000
99A770PHE 0-0.004-0.0047.816-0.602-0.6020.0000.0000.0000.000
100A771ASN 00.0540.02410.1270.3360.3360.0000.0000.0000.000
101A772GLU -1-0.735-0.83112.5600.8650.8650.0000.0000.0000.000
102A773TYR 00.0290.02214.303-0.066-0.0660.0000.0000.0000.000
103A774ARG 10.8010.87011.2360.3610.3610.0000.0000.0000.000
104A775MET 0-0.0260.0259.497-0.201-0.2010.0000.0000.0000.000
105A776HIS 10.8440.93710.6020.0020.0020.0000.0000.0000.000
106A777LYS 10.8220.93211.9980.5790.5790.0000.0000.0000.000
107A778SER 00.028-0.0146.499-0.146-0.1460.0000.0000.0000.000
108A779ARG 10.7950.8827.1930.9230.9230.0000.0000.0000.000
109A780MET 00.0140.0253.078-1.617-0.6830.100-0.244-0.7890.001
110A781TYR 00.0100.0187.7920.6480.6480.0000.0000.0000.000
111A782SER 00.016-0.01310.7260.1740.1740.0000.0000.0000.000
112A783GLN 00.0380.0226.284-0.202-0.2020.0000.0000.0000.000
113A784CYS 0-0.032-0.0146.7090.6190.6190.0000.0000.0000.000
114A785VAL 00.0250.0177.6600.2190.2190.0000.0000.0000.000
115A786ARG 10.7940.8899.027-1.805-1.8050.0000.0000.0000.000
116A787MET 00.0120.0183.184-1.0040.6770.820-0.922-1.5800.010
117A788ARG 10.8230.8947.388-1.358-1.3580.0000.0000.0000.000
118A789HIS 10.7800.89110.044-1.781-1.7810.0000.0000.0000.000
119A790LEU 0-0.001-0.0067.292-0.152-0.1520.0000.0000.0000.000
120A791SER 00.012-0.0159.0790.0430.0430.0000.0000.0000.000
121A792GLN 0-0.0140.00110.677-0.387-0.3870.0000.0000.0000.000
122A793GLU -1-0.705-0.80713.8201.2261.2260.0000.0000.0000.000
123A794PHE 00.0110.0169.497-0.235-0.2350.0000.0000.0000.000
124A795GLY 00.0350.03715.028-0.163-0.1630.0000.0000.0000.000
125A796TRP 0-0.0140.00516.602-0.096-0.0960.0000.0000.0000.000
126A797LEU 00.0090.01316.970-0.139-0.1390.0000.0000.0000.000
127A798GLN 0-0.0100.02319.891-0.081-0.0810.0000.0000.0000.000
128A799ILE 0-0.0390.00515.831-0.079-0.0790.0000.0000.0000.000
129A800THR 00.0310.00417.9140.0620.0620.0000.0000.0000.000
130A801PRO 00.0300.00116.3520.1230.1230.0000.0000.0000.000
131A802GLN 00.0250.01516.6970.0970.0970.0000.0000.0000.000
132A803GLU -1-0.701-0.81218.5451.1551.1550.0000.0000.0000.000
133A804PHE 00.0180.0129.2080.0460.0460.0000.0000.0000.000
134A805LEU 0-0.0250.00113.7410.1640.1640.0000.0000.0000.000
135A806CYS 0-0.022-0.00315.237-0.042-0.0420.0000.0000.0000.000
136A807MET 0-0.045-0.01414.295-0.035-0.0350.0000.0000.0000.000
137A808LYS 10.8070.8718.675-2.519-2.5190.0000.0000.0000.000
138A809ALA 00.0160.00612.4000.0110.0110.0000.0000.0000.000
139A810LEU 00.0080.00515.010-0.101-0.1010.0000.0000.0000.000
140A811LEU 0-0.0020.0169.148-0.076-0.0760.0000.0000.0000.000
141A812LEU 00.0090.02112.837-0.019-0.0190.0000.0000.0000.000
142A813PHE 0-0.0170.00213.817-0.202-0.2020.0000.0000.0000.000
143A814SER 00.0120.00413.997-0.079-0.0790.0000.0000.0000.000
144A815ILE 0-0.034-0.00212.4940.0670.0670.0000.0000.0000.000
145A816ILE 00.0130.02915.730-0.073-0.0730.0000.0000.0000.000
146A817PRO 00.0400.03418.8010.0230.0230.0000.0000.0000.000
147A818VAL 00.0180.01320.3360.0210.0210.0000.0000.0000.000
148A819ASP -1-0.720-0.78923.2800.1020.1020.0000.0000.0000.000
149A820GLY 00.0250.04824.063-0.029-0.0290.0000.0000.0000.000
150A821LEU 0-0.035-0.00920.155-0.046-0.0460.0000.0000.0000.000
151A822LYS 10.8080.90023.6770.0660.0660.0000.0000.0000.000
152A823ASN 0-0.0070.02326.368-0.028-0.0280.0000.0000.0000.000
153A824GLN 0-0.016-0.00323.0280.0050.0050.0000.0000.0000.000
154A825LYS 10.8600.93226.427-0.159-0.1590.0000.0000.0000.000
155A826PHE 00.0130.01427.1460.0310.0310.0000.0000.0000.000
156A827PHE 00.0430.02418.7030.0300.0300.0000.0000.0000.000
157A828ASP -1-0.684-0.79523.5800.4700.4700.0000.0000.0000.000
158A829GLU -1-0.735-0.78625.4920.4120.4120.0000.0000.0000.000
159A830LEU 00.0060.02421.8060.0300.0300.0000.0000.0000.000
160A831ARG 10.8100.87918.210-0.850-0.8500.0000.0000.0000.000
161A832MET 0-0.056-0.00122.2880.0440.0440.0000.0000.0000.000
162A833ASN 0-0.036-0.02124.969-0.008-0.0080.0000.0000.0000.000
163A834TYR 00.014-0.00719.0550.0580.0580.0000.0000.0000.000
164A835ILE 0-0.0040.01421.3360.0750.0750.0000.0000.0000.000
165A836LYS 10.8060.89322.998-0.447-0.4470.0000.0000.0000.000
166A837GLU -1-0.723-0.79423.0020.5800.5800.0000.0000.0000.000
167A838LEU 00.0240.01419.0600.0120.0120.0000.0000.0000.000
168A839ASP -1-0.712-0.80922.7430.6860.6860.0000.0000.0000.000
169A840ARG 10.7980.91526.129-0.565-0.5650.0000.0000.0000.000
170A841ILE 0-0.008-0.00421.681-0.025-0.0250.0000.0000.0000.000
171A842ILE 0-0.0160.00922.9170.0030.0030.0000.0000.0000.000
172A843ALA 00.0350.00625.944-0.026-0.0260.0000.0000.0000.000
173A844CYS 0-0.100-0.02927.148-0.043-0.0430.0000.0000.0000.000
174A845LYS 10.8290.92225.516-0.691-0.6910.0000.0000.0000.000
175A846ARG 10.8100.90323.543-0.869-0.8690.0000.0000.0000.000
176A847LYS 10.8550.93230.867-0.424-0.4240.0000.0000.0000.000
177A848ASN 00.0050.00033.528-0.026-0.0260.0000.0000.0000.000
178A849PRO 00.0310.06033.9770.0050.0050.0000.0000.0000.000
179A850THR 00.024-0.00232.5200.0180.0180.0000.0000.0000.000
180A851SER 00.0000.00431.0000.0330.0330.0000.0000.0000.000
181A852CYS 0-0.0080.02128.5590.0540.0540.0000.0000.0000.000
182A853SER 00.0290.01427.3830.0530.0530.0000.0000.0000.000
183A854ARG 10.8240.89527.020-0.630-0.6300.0000.0000.0000.000
184A855ARG 10.7710.89421.222-1.002-1.0020.0000.0000.0000.000
185A856PHE 00.0430.02622.9650.0980.0980.0000.0000.0000.000
186A857TYR 0-0.022-0.00522.3410.0520.0520.0000.0000.0000.000
187A858GLN 0-0.020-0.02321.0800.0840.0840.0000.0000.0000.000
188A859LEU 00.0170.00518.3240.1250.1250.0000.0000.0000.000
189A860THR 00.0420.01517.3290.1280.1280.0000.0000.0000.000
190A861LYS 10.7560.89017.872-0.905-0.9050.0000.0000.0000.000
191A862LEU 00.0440.02913.4380.0770.0770.0000.0000.0000.000
192A863LEU 00.0310.03513.3290.2670.2670.0000.0000.0000.000
193A864ASP -1-0.703-0.82713.2621.3211.3210.0000.0000.0000.000
194A865SER 0-0.071-0.03513.1550.1420.1420.0000.0000.0000.000
195A866VAL 00.0360.0227.5590.2320.2320.0000.0000.0000.000
196A867GLN 00.0260.0169.1080.4330.4330.0000.0000.0000.000
197A868PRO 00.0070.01611.2530.0430.0430.0000.0000.0000.000
198A869ILE 0-0.012-0.0015.761-0.085-0.0850.0000.0000.0000.000
199A870ALA 00.0430.0316.9120.5160.5160.0000.0000.0000.000
200A871ARG 10.8030.9057.937-0.928-0.9280.0000.0000.0000.000
201A872GLU -1-0.728-0.8169.3891.4301.4300.0000.0000.0000.000
202A873LEU 00.0110.0022.842-2.130-0.5140.297-0.541-1.3720.004
203A874HIS 00.0420.0214.555-0.352-0.168-0.001-0.010-0.1730.000
204A875GLN 00.0140.0196.846-0.642-0.6420.0000.0000.0000.000
205A876PHE 0-0.034-0.0052.750-1.211-0.4200.233-0.143-0.8810.001
206A877THR 0-0.050-0.0422.258-0.710-2.1284.227-0.536-2.274-0.002
207A878PHE 00.0120.0124.187-1.064-0.9270.002-0.029-0.1100.000
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