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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: KRM53

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 -12778777.813323
FMO2-HF: Nuclear repulsion 12539429.921982
FMO2-HF: Total energy -239347.891341
FMO2-MP2: Total energy -239986.420535


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.
-96.866-62.20562.716-31.266-66.105-0.026


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.
-96.866-62.20562.716-31.266-66.1050.026
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 : -0.008
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 10.7580.87626.768-0.634-0.6340.0000.0000.0000.000
2A673PHE 00.0700.02620.4850.0330.0330.0000.0000.0000.000
3A674LEU 00.0470.01720.1440.0690.0690.0000.0000.0000.000
4A675ASN 0-0.043-0.00721.3880.1080.1080.0000.0000.0000.000
5A676VAL 00.0580.03720.9240.0210.0210.0000.0000.0000.000
6A677LEU 0-0.007-0.00316.9630.0440.0440.0000.0000.0000.000
7A678GLU -1-0.698-0.76316.9321.1531.1530.0000.0000.0000.000
8A679ALA 00.0200.02517.9420.0620.0620.0000.0000.0000.000
9A680ILE 00.0080.02016.166-0.025-0.0250.0000.0000.0000.000
10A681GLU -1-0.732-0.79611.2092.8182.8180.0000.0000.0000.000
11A682PRO 00.0260.02610.150-0.202-0.2020.0000.0000.0000.000
12A683GLY 00.0090.02312.1250.2650.2650.0000.0000.0000.000
13A684VAL 0-0.040-0.0049.7840.4500.4500.0000.0000.0000.000
14A685VAL 0-0.027-0.0056.822-0.582-0.5820.0000.0000.0000.000
15A686CYS 0-0.0250.0127.1380.6750.6750.0000.0000.0000.000
16A687ALA 0-0.003-0.0096.402-0.584-0.5840.0000.0000.0000.000
17A688GLY 00.0040.0207.663-0.753-0.7530.0000.0000.0000.000
18A689HIS 10.8320.9299.6381.7511.7510.0000.0000.0000.000
19A690ASP -1-0.684-0.77911.588-0.437-0.4370.0000.0000.0000.000
20A691ASN 0-0.029-0.03012.534-0.119-0.1190.0000.0000.0000.000
21A692ASN 0-0.0050.03016.2230.1980.1980.0000.0000.0000.000
22A693GLN 00.0720.06517.032-0.113-0.1130.0000.0000.0000.000
23A694PRO 0-0.0120.01017.722-0.006-0.0060.0000.0000.0000.000
24A695ASP -1-0.758-0.79813.400-0.709-0.7090.0000.0000.0000.000
25A696SER 00.0270.02913.4560.0460.0460.0000.0000.0000.000
26A697PHE 00.014-0.0067.279-0.272-0.2720.0000.0000.0000.000
27A698ALA 00.0340.0148.574-0.658-0.6580.0000.0000.0000.000
28A699ALA 00.0480.0348.717-0.803-0.8030.0000.0000.0000.000
29A700LEU 0-0.052-0.0217.934-0.228-0.2280.0000.0000.0000.000
30A701LEU 00.0030.0133.047-1.199-0.6820.089-0.090-0.5160.000
31A702SER 00.0200.0133.888-4.290-4.0830.001-0.057-0.1510.000
32A703SER 00.0270.0035.876-0.538-0.5380.0000.0000.0000.000
33A704LEU 0-0.049-0.0062.331-4.015-0.3972.024-1.285-4.3570.013
34A705ASN 0-0.0030.0401.735-34.944-35.71017.190-7.742-8.682-0.067
35A706GLU -1-0.669-0.7603.137-1.924-2.1790.1090.648-0.5020.001
36A707LEU 0-0.018-0.0112.262-1.9860.0771.723-0.726-3.0590.000
37A708GLY 00.012-0.0032.891-1.3800.4040.400-0.843-1.340-0.006
38A709GLU -1-0.732-0.8523.279-0.0010.0590.0790.170-0.3080.000
39A710ARG 10.7960.8696.5253.2913.2910.0000.0000.0000.000
40A711GLN 00.0420.0062.0480.6530.8946.463-2.394-4.3090.004
41A712LEU 0-0.0220.0126.2501.0551.0550.0000.0000.0000.000
42A713VAL 00.0140.0118.7070.4980.4980.0000.0000.0000.000
43A714HIS 10.8580.9169.242-0.275-0.2750.0000.0000.0000.000
44A715VAL 00.0080.0067.5260.2200.2200.0000.0000.0000.000
45A716VAL 0-0.004-0.00610.6140.0200.0200.0000.0000.0000.000
46A717LYS 10.8250.91614.0100.1300.1300.0000.0000.0000.000
47A718TRP 0-0.012-0.00412.0540.0850.0850.0000.0000.0000.000
48A719ALA 00.0350.01214.059-0.038-0.0380.0000.0000.0000.000
49A720LYS 10.8260.90215.639-0.030-0.0300.0000.0000.0000.000
50A721ALA 0-0.0190.02318.001-0.067-0.0670.0000.0000.0000.000
51A722LEU 00.0260.02815.2090.0040.0040.0000.0000.0000.000
52A723PRO 0-0.013-0.00319.401-0.088-0.0880.0000.0000.0000.000
53A724GLY 00.0590.03522.7900.0380.0380.0000.0000.0000.000
54A725PHE 0-0.0090.00617.716-0.031-0.0310.0000.0000.0000.000
55A726ARG 10.8350.90021.957-0.341-0.3410.0000.0000.0000.000
56A727ASN 00.0090.02524.542-0.016-0.0160.0000.0000.0000.000
57A728LEU 00.0100.02321.116-0.029-0.0290.0000.0000.0000.000
58A729HIS 10.8770.95225.085-0.065-0.0650.0000.0000.0000.000
59A730VAL 00.0400.02222.5580.0240.0240.0000.0000.0000.000
60A731ASP -1-0.736-0.83921.327-0.117-0.1170.0000.0000.0000.000
61A732ASP -1-0.727-0.83620.2730.1490.1490.0000.0000.0000.000
62A733GLN 00.0190.01219.6020.0320.0320.0000.0000.0000.000
63A734MET 0-0.079-0.02216.9100.0350.0350.0000.0000.0000.000
64A735ALA 00.0380.03115.4600.0000.0000.0000.0000.0000.000
65A736VAL 0-0.006-0.00514.9910.0730.0730.0000.0000.0000.000
66A737ILE 00.0080.01612.3360.2560.2560.0000.0000.0000.000
67A738GLN 0-0.012-0.00810.9950.3200.3200.0000.0000.0000.000
68A739TYR 00.0190.01410.169-0.070-0.0700.0000.0000.0000.000
69A740SER 00.0110.00310.8260.3070.3070.0000.0000.0000.000
70A741TRP 00.0230.0122.8570.4541.2880.191-0.121-0.9050.000
71A742MET 0-0.0080.0102.634-1.1290.9640.737-0.746-2.0840.009
72A743GLY 00.0340.0074.3031.8561.929-0.001-0.003-0.0700.000
73A744LEU 0-0.032-0.0176.5340.5610.5610.0000.0000.0000.000
74A745MET 0-0.055-0.0032.451-5.551-2.5976.582-1.949-7.5870.016
75A746VAL 00.0390.0262.7101.3394.4022.146-1.586-3.6220.009
76A747PHE 00.005-0.0033.424-1.087-0.9600.0620.082-0.2700.002
77A748ALA 00.0110.0065.144-0.920-0.918-0.001-0.0050.0030.000
78A749MET 0-0.0320.0122.590-6.268-2.9202.726-1.864-4.2110.018
79A750GLY 00.0520.0244.723-2.171-2.0410.000-0.015-0.1150.000
80A751TRP 00.0320.0157.448-0.922-0.9220.0000.0000.0000.000
81A752ARG 10.8220.9172.868-16.197-14.3700.370-0.813-1.3830.008
82A753SER 0-0.007-0.0197.012-0.888-0.8880.0000.0000.0000.000
83A754PHE 0-0.0550.0109.723-0.629-0.6290.0000.0000.0000.000
84A755THR 0-0.001-0.01711.964-0.383-0.3830.0000.0000.0000.000
85A756ASN 0-0.005-0.00310.5650.0360.0360.0000.0000.0000.000
86A757VAL 0-0.020-0.00311.454-0.339-0.3390.0000.0000.0000.000
87A758ASN 00.0240.02214.258-0.013-0.0130.0000.0000.0000.000
88A759SER 00.0300.00211.857-0.042-0.0420.0000.0000.0000.000
89A760ARG 10.7630.90412.928-0.899-0.8990.0000.0000.0000.000
90A761MET 0-0.023-0.00511.380-0.321-0.3210.0000.0000.0000.000
91A762LEU 00.0000.0095.6060.1730.1730.0000.0000.0000.000
92A763TYR 00.016-0.0166.950-0.715-0.7150.0000.0000.0000.000
93A764PHE 00.0160.0082.730-3.7331.1473.507-2.225-6.1620.018
94A765ALA 00.0680.0393.4701.9772.6240.051-0.063-0.6360.000
95A766PRO 00.0360.0346.196-0.424-0.4240.0000.0000.0000.000
96A767ASP -1-0.736-0.8179.466-0.478-0.4780.0000.0000.0000.000
97A768LEU 0-0.029-0.0085.286-0.621-0.6210.0000.0000.0000.000
98A769VAL 00.0300.0267.1780.9390.9390.0000.0000.0000.000
99A770PHE 00.019-0.0067.754-0.549-0.5490.0000.0000.0000.000
100A771ASN 00.0510.03010.1150.2670.2670.0000.0000.0000.000
101A772GLU -1-0.660-0.81312.3640.8580.8580.0000.0000.0000.000
102A773TYR 0-0.076-0.02913.950-0.111-0.1110.0000.0000.0000.000
103A774ARG 10.8200.88411.203-0.032-0.0320.0000.0000.0000.000
104A775MET 0-0.0230.0289.281-0.311-0.3110.0000.0000.0000.000
105A776HIS 10.8170.92110.7460.1050.1050.0000.0000.0000.000
106A777LYS 10.7780.89812.0310.6520.6520.0000.0000.0000.000
107A778SER 00.045-0.0116.557-0.168-0.1680.0000.0000.0000.000
108A779ARG 10.7940.8967.1701.3731.3730.0000.0000.0000.000
109A780MET 00.0440.0463.505-1.427-0.6110.034-0.182-0.6690.000
110A781TYR 00.0000.0108.1000.7450.7450.0000.0000.0000.000
111A782SER 00.012-0.00310.7780.1680.1680.0000.0000.0000.000
112A783GLN 00.0450.0256.177-0.036-0.0360.0000.0000.0000.000
113A784CYS 0-0.024-0.0196.7340.6910.6910.0000.0000.0000.000
114A785VAL 00.0280.0147.6600.2670.2670.0000.0000.0000.000
115A786ARG 10.8150.9049.162-1.597-1.5970.0000.0000.0000.000
116A787MET 00.0120.0233.394-0.7540.7410.520-0.739-1.2760.007
117A788ARG 10.8340.9047.538-1.389-1.3890.0000.0000.0000.000
118A789HIS 10.7800.90010.007-1.809-1.8090.0000.0000.0000.000
119A790LEU 00.0110.0017.535-0.139-0.1390.0000.0000.0000.000
120A791SER 00.006-0.0209.1510.0490.0490.0000.0000.0000.000
121A792GLN 00.0050.01710.808-0.402-0.4020.0000.0000.0000.000
122A793GLU -1-0.688-0.78413.9341.3101.3100.0000.0000.0000.000
123A794PHE 00.0090.0179.874-0.222-0.2220.0000.0000.0000.000
124A795GLY 00.0240.02315.259-0.163-0.1630.0000.0000.0000.000
125A796TRP 0-0.053-0.02717.104-0.108-0.1080.0000.0000.0000.000
126A797LEU 0-0.0080.01217.251-0.139-0.1390.0000.0000.0000.000
127A798GLN 00.0210.04320.066-0.087-0.0870.0000.0000.0000.000
128A799ILE 0-0.0150.02415.786-0.079-0.0790.0000.0000.0000.000
129A800THR 00.0330.02818.2410.0970.0970.0000.0000.0000.000
130A801PRO 00.0470.00816.4350.1310.1310.0000.0000.0000.000
131A802GLN 00.0020.02016.8620.1000.1000.0000.0000.0000.000
132A803GLU -1-0.675-0.81318.7091.2741.2740.0000.0000.0000.000
133A804PHE 00.0360.0159.4680.0350.0350.0000.0000.0000.000
134A805LEU 0-0.0200.00313.8500.1690.1690.0000.0000.0000.000
135A806CYS 0-0.013-0.00415.323-0.043-0.0430.0000.0000.0000.000
136A807MET 0-0.038-0.00414.378-0.071-0.0710.0000.0000.0000.000
137A808LYS 10.8110.8798.725-2.888-2.8880.0000.0000.0000.000
138A809ALA 0-0.004-0.00612.357-0.010-0.0100.0000.0000.0000.000
139A810LEU 00.0080.01115.070-0.130-0.1300.0000.0000.0000.000
140A811LEU 00.0010.0149.406-0.090-0.0900.0000.0000.0000.000
141A812LEU 0-0.0130.01313.122-0.025-0.0250.0000.0000.0000.000
142A813PHE 00.0000.00014.061-0.210-0.2100.0000.0000.0000.000
143A814SER 0-0.0150.00614.144-0.105-0.1050.0000.0000.0000.000
144A815ILE 0-0.020-0.00412.5530.0450.0450.0000.0000.0000.000
145A816ILE 00.0220.02515.887-0.053-0.0530.0000.0000.0000.000
146A817PRO 00.0110.01418.8380.0030.0030.0000.0000.0000.000
147A818VAL 00.0380.02320.1340.0190.0190.0000.0000.0000.000
148A819ASP -1-0.733-0.76322.9570.0150.0150.0000.0000.0000.000
149A820GLY 00.0170.04923.737-0.022-0.0220.0000.0000.0000.000
150A821LEU 0-0.0240.00020.401-0.054-0.0540.0000.0000.0000.000
151A822LYS 10.7990.89424.0730.0810.0810.0000.0000.0000.000
152A823ASN 0-0.0260.00826.321-0.023-0.0230.0000.0000.0000.000
153A824GLN 00.0380.01323.4990.0090.0090.0000.0000.0000.000
154A825LYS 10.8500.92126.713-0.167-0.1670.0000.0000.0000.000
155A826PHE 0-0.0120.00027.4010.0290.0290.0000.0000.0000.000
156A827PHE 00.0400.02618.9110.0330.0330.0000.0000.0000.000
157A828ASP -1-0.711-0.80623.7840.4950.4950.0000.0000.0000.000
158A829GLU -1-0.744-0.78225.7420.4640.4640.0000.0000.0000.000
159A830LEU 0-0.0090.00921.7040.0350.0350.0000.0000.0000.000
160A831ARG 10.8290.89018.024-0.916-0.9160.0000.0000.0000.000
161A832MET 0-0.0040.02422.2820.0540.0540.0000.0000.0000.000
162A833ASN 0-0.017-0.00925.153-0.015-0.0150.0000.0000.0000.000
163A834TYR 00.0530.01919.0870.0040.0040.0000.0000.0000.000
164A835ILE 00.0100.02221.4490.0860.0860.0000.0000.0000.000
165A836LYS 10.8510.92623.036-0.505-0.5050.0000.0000.0000.000
166A837GLU -1-0.717-0.81322.8580.6680.6680.0000.0000.0000.000
167A838LEU 0-0.0020.00519.3110.0200.0200.0000.0000.0000.000
168A839ASP -1-0.720-0.81622.7320.7440.7440.0000.0000.0000.000
169A840ARG 10.7920.91226.115-0.652-0.6520.0000.0000.0000.000
170A841ILE 0-0.007-0.00721.921-0.032-0.0320.0000.0000.0000.000
171A842ILE 0-0.035-0.01022.917-0.004-0.0040.0000.0000.0000.000
172A843ALA 00.0310.01026.072-0.029-0.0290.0000.0000.0000.000
173A844CYS 0-0.124-0.04727.322-0.049-0.0490.0000.0000.0000.000
174A845LYS 10.8470.89825.486-0.788-0.7880.0000.0000.0000.000
175A846ARG 10.8080.92523.892-0.947-0.9470.0000.0000.0000.000
176A847LYS 10.8770.94630.945-0.481-0.4810.0000.0000.0000.000
177A848ASN 00.0400.02033.506-0.031-0.0310.0000.0000.0000.000
178A849PRO 00.0490.07233.9960.0020.0020.0000.0000.0000.000
179A850THR 00.032-0.00532.4060.0270.0270.0000.0000.0000.000
180A851SER 0-0.0310.00931.0710.0280.0280.0000.0000.0000.000
181A852CYS 0-0.0030.01828.6080.0610.0610.0000.0000.0000.000
182A853SER 00.0230.00827.2990.0630.0630.0000.0000.0000.000
183A854ARG 10.8040.90026.907-0.682-0.6820.0000.0000.0000.000
184A855ARG 10.7490.87221.232-1.116-1.1160.0000.0000.0000.000
185A856PHE 00.0470.01922.8540.1060.1060.0000.0000.0000.000
186A857TYR 0-0.0220.00622.2560.0690.0690.0000.0000.0000.000
187A858GLN 0-0.014-0.01721.0870.0990.0990.0000.0000.0000.000
188A859LEU 00.0240.00218.2700.1360.1360.0000.0000.0000.000
189A860THR 00.0330.00917.2680.1380.1380.0000.0000.0000.000
190A861LYS 10.8000.91417.804-0.936-0.9360.0000.0000.0000.000
191A862LEU 00.0200.02713.4640.0770.0770.0000.0000.0000.000
192A863LEU 00.0190.02313.2920.2860.2860.0000.0000.0000.000
193A864ASP -1-0.697-0.81413.1751.3711.3710.0000.0000.0000.000
194A865SER 0-0.088-0.04412.9020.1340.1340.0000.0000.0000.000
195A866VAL 00.0240.0227.5950.1880.1880.0000.0000.0000.000
196A867GLN 00.0290.0259.0090.4290.4290.0000.0000.0000.000
197A868PRO 0-0.0220.00011.273-0.012-0.0120.0000.0000.0000.000
198A869ILE 0-0.0130.0025.769-0.101-0.1010.0000.0000.0000.000
199A870ALA 00.0210.0116.8830.4830.4830.0000.0000.0000.000
200A871ARG 10.8120.9227.909-0.744-0.7440.0000.0000.0000.000
201A872GLU -1-0.701-0.7949.2670.9090.9090.0000.0000.0000.000
202A873LEU 00.0040.0092.720-2.035-0.6280.449-0.519-1.3360.004
203A874HIS 00.0270.0104.817-0.650-0.436-0.001-0.007-0.2050.000
204A875GLN 00.0270.0216.759-0.914-0.9140.0000.0000.0000.000
205A876PHE 00.0220.0202.723-1.298-0.4750.262-0.152-0.9330.000
206A877THR 0-0.054-0.0482.237-1.530-2.1343.498-0.660-2.233-0.002
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