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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: LL999

Calculation Name: 4OHA-A-MD59-10700ps

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 -12788983.053807
FMO2-HF: Nuclear repulsion 12549710.284078
FMO2-HF: Total energy -239272.769729
FMO2-MP2: Total energy -239911.186828


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.
-89.337-49.90052.596-27.049-64.982-0.027


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.
-89.337-49.952.596-27.049-64.9820.027
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 : 0.028 / 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 00.0410.00426.716-0.009-0.0090.0000.0000.0000.000
2A673PHE 0-0.028-0.01920.3930.0360.0360.0000.0000.0000.000
3A674LEU 0-0.007-0.02120.3490.0670.0670.0000.0000.0000.000
4A675ASN 00.0090.01921.1840.1070.1070.0000.0000.0000.000
5A676VAL 0-0.0160.00320.6620.0030.0030.0000.0000.0000.000
6A677LEU 0-0.022-0.00917.1880.0390.0390.0000.0000.0000.000
7A678GLU -1-0.669-0.75416.7230.9830.9830.0000.0000.0000.000
8A679ALA 00.0350.04417.8640.0420.0420.0000.0000.0000.000
9A680ILE 00.0090.01716.064-0.065-0.0650.0000.0000.0000.000
10A681GLU -1-0.708-0.77210.7492.5912.5910.0000.0000.0000.000
11A682PRO 0-0.0110.0079.943-0.191-0.1910.0000.0000.0000.000
12A683GLY 00.0230.03311.5820.3330.3330.0000.0000.0000.000
13A684VAL 0-0.0010.0139.9230.3250.3250.0000.0000.0000.000
14A685VAL 0-0.0180.0166.790-0.474-0.4740.0000.0000.0000.000
15A686CYS 0-0.0190.0057.1710.6310.6310.0000.0000.0000.000
16A687ALA 00.011-0.0046.205-0.659-0.6590.0000.0000.0000.000
17A688GLY 00.0310.0367.553-0.650-0.6500.0000.0000.0000.000
18A689HIS 10.8330.9329.3192.4172.4170.0000.0000.0000.000
19A690ASP -1-0.756-0.83711.260-0.644-0.6440.0000.0000.0000.000
20A691ASN 0-0.008-0.02412.300-0.130-0.1300.0000.0000.0000.000
21A692ASN 00.0060.02915.8450.2440.2440.0000.0000.0000.000
22A693GLN 00.0420.05417.323-0.066-0.0660.0000.0000.0000.000
23A694PRO 00.0130.03417.555-0.064-0.0640.0000.0000.0000.000
24A695ASP -1-0.724-0.79513.518-0.985-0.9850.0000.0000.0000.000
25A696SER 0-0.023-0.01413.3810.0870.0870.0000.0000.0000.000
26A697PHE 00.0280.0057.336-0.396-0.3960.0000.0000.0000.000
27A698ALA 00.0400.0158.689-0.683-0.6830.0000.0000.0000.000
28A699ALA 00.0300.0259.314-0.777-0.7770.0000.0000.0000.000
29A700LEU 0-0.038-0.0148.252-0.551-0.5510.0000.0000.0000.000
30A701LEU 00.0290.0303.073-2.028-1.5370.062-0.076-0.4760.000
31A702SER 00.0180.0154.512-3.735-3.606-0.001-0.011-0.1180.000
32A703SER 00.005-0.0016.668-0.442-0.4420.0000.0000.0000.000
33A704LEU 0-0.0290.0002.624-3.984-0.6481.415-0.925-3.8250.005
34A705ASN 0-0.0260.0082.002-30.603-26.4427.650-5.122-6.689-0.069
35A706GLU -1-0.685-0.7763.727-3.039-2.8030.0050.043-0.2840.000
36A707LEU 0-0.022-0.0152.304-1.3630.4681.561-0.673-2.7200.001
37A708GLY 00.0290.0083.057-0.3031.1580.257-0.635-1.083-0.004
38A709GLU -1-0.736-0.8633.5610.2900.5170.0360.013-0.2760.000
39A710ARG 10.7990.8726.7124.2784.2780.0000.0000.0000.000
40A711GLN 0-0.009-0.0272.037-2.240-1.1905.256-2.126-4.1800.005
41A712LEU 0-0.0070.0106.4641.2281.2280.0000.0000.0000.000
42A713VAL 0-0.0150.0019.0720.6030.6030.0000.0000.0000.000
43A714HIS 10.8460.9129.3180.3960.3960.0000.0000.0000.000
44A715VAL 00.0090.0027.7790.2960.2960.0000.0000.0000.000
45A716VAL 0-0.0010.00210.7510.0840.0840.0000.0000.0000.000
46A717LYS 10.7980.90614.2770.4850.4850.0000.0000.0000.000
47A718TRP 0-0.021-0.01212.2070.1180.1180.0000.0000.0000.000
48A719ALA 00.0360.00914.3040.0010.0010.0000.0000.0000.000
49A720LYS 10.7910.89215.7950.1320.1320.0000.0000.0000.000
50A721ALA 0-0.0050.01918.128-0.041-0.0410.0000.0000.0000.000
51A722LEU 00.0080.01915.3730.0310.0310.0000.0000.0000.000
52A723PRO 0-0.026-0.01219.424-0.087-0.0870.0000.0000.0000.000
53A724GLY 00.0510.03322.5050.0510.0510.0000.0000.0000.000
54A725PHE 00.0010.00917.552-0.023-0.0230.0000.0000.0000.000
55A726ARG 10.8240.88922.084-0.257-0.2570.0000.0000.0000.000
56A727ASN 00.0190.02724.705-0.009-0.0090.0000.0000.0000.000
57A728LEU 00.0070.02420.683-0.019-0.0190.0000.0000.0000.000
58A729HIS 10.9080.96724.835-0.046-0.0460.0000.0000.0000.000
59A730VAL 00.0480.02222.5180.0220.0220.0000.0000.0000.000
60A731ASP -1-0.708-0.82121.245-0.134-0.1340.0000.0000.0000.000
61A732ASP -1-0.756-0.83220.0690.1330.1330.0000.0000.0000.000
62A733GLN 0-0.0190.00919.3920.0400.0400.0000.0000.0000.000
63A734MET 0-0.048-0.00616.9960.0010.0010.0000.0000.0000.000
64A735ALA 00.0110.01015.396-0.014-0.0140.0000.0000.0000.000
65A736VAL 0-0.005-0.00214.8710.0580.0580.0000.0000.0000.000
66A737ILE 00.0220.02512.2320.2430.2430.0000.0000.0000.000
67A738GLN 0-0.017-0.00110.7720.2420.2420.0000.0000.0000.000
68A739TYR 00.0250.01710.037-0.102-0.1020.0000.0000.0000.000
69A740SER 00.013-0.00610.5360.2600.2600.0000.0000.0000.000
70A741TRP 00.0220.0062.8990.1810.9470.147-0.130-0.7830.000
71A742MET 00.0060.0142.615-1.0211.5970.824-0.904-2.5370.008
72A743GLY 00.0460.0193.8702.0642.2190.001-0.022-0.1340.000
73A744LEU 0-0.037-0.0196.1390.6550.6550.0000.0000.0000.000
74A745MET 0-0.0540.0222.452-5.711-2.0174.903-1.996-6.6010.020
75A746VAL 00.0230.0142.5330.8233.9703.626-2.204-4.5690.017
76A747PHE 0-0.007-0.0093.290-0.818-0.8860.1290.312-0.3720.003
77A748ALA 00.0090.0064.945-0.890-0.875-0.001-0.006-0.0090.000
78A749MET 0-0.0260.0152.451-6.497-3.5154.462-2.211-5.2330.020
79A750GLY 00.0580.0284.551-2.309-2.1360.000-0.029-0.1440.000
80A751TRP 00.0300.0187.155-0.935-0.9350.0000.0000.0000.000
81A752ARG 10.8080.9082.752-15.404-13.6230.830-0.856-1.7550.009
82A753SER 0-0.012-0.0237.066-0.888-0.8880.0000.0000.0000.000
83A754PHE 0-0.0380.0149.539-0.621-0.6210.0000.0000.0000.000
84A755THR 00.012-0.00411.703-0.364-0.3640.0000.0000.0000.000
85A756ASN 0-0.0270.01010.8160.0470.0470.0000.0000.0000.000
86A757VAL 0-0.015-0.00111.181-0.290-0.2900.0000.0000.0000.000
87A758ASN 00.0250.03214.012-0.015-0.0150.0000.0000.0000.000
88A759SER 00.017-0.00311.804-0.016-0.0160.0000.0000.0000.000
89A760ARG 10.7560.89912.869-0.770-0.7700.0000.0000.0000.000
90A761MET 0-0.060-0.01211.446-0.294-0.2940.0000.0000.0000.000
91A762LEU 00.0000.0035.8080.2180.2180.0000.0000.0000.000
92A763TYR 00.0380.0146.692-0.751-0.7510.0000.0000.0000.000
93A764PHE 00.0200.0062.515-3.6960.2365.693-2.460-7.1660.019
94A765ALA 00.0390.0263.2941.5571.4030.0980.920-0.863-0.001
95A766PRO 00.0430.0286.002-0.367-0.3670.0000.0000.0000.000
96A767ASP -1-0.697-0.8089.135-1.315-1.3150.0000.0000.0000.000
97A768LEU 0-0.038-0.0155.040-0.688-0.6880.0000.0000.0000.000
98A769VAL 00.0070.0146.7060.9650.9650.0000.0000.0000.000
99A770PHE 00.014-0.0117.820-0.594-0.5940.0000.0000.0000.000
100A771ASN 00.0610.04110.0210.3150.3150.0000.0000.0000.000
101A772GLU -1-0.707-0.82912.7060.7290.7290.0000.0000.0000.000
102A773TYR 0-0.006-0.01514.387-0.060-0.0600.0000.0000.0000.000
103A774ARG 10.7970.87511.3900.3700.3700.0000.0000.0000.000
104A775MET 0-0.0220.0169.553-0.248-0.2480.0000.0000.0000.000
105A776HIS 10.8480.92510.6950.0810.0810.0000.0000.0000.000
106A777LYS 10.8060.91311.9880.6020.6020.0000.0000.0000.000
107A778SER 00.028-0.0236.628-0.150-0.1500.0000.0000.0000.000
108A779ARG 10.7940.8837.1531.0481.0480.0000.0000.0000.000
109A780MET 00.0190.0393.079-2.278-1.0830.182-0.423-0.9540.004
110A781TYR 00.0000.0067.8160.6800.6800.0000.0000.0000.000
111A782SER 00.0180.00210.7980.1900.1900.0000.0000.0000.000
112A783GLN 00.0590.0346.313-0.099-0.0990.0000.0000.0000.000
113A784CYS 0-0.021-0.0116.8400.6130.6130.0000.0000.0000.000
114A785VAL 00.0230.0097.7740.2000.2000.0000.0000.0000.000
115A786ARG 10.7590.8618.987-1.678-1.6780.0000.0000.0000.000
116A787MET 0-0.0050.0093.226-0.9710.7180.585-0.849-1.4250.008
117A788ARG 10.8450.9047.445-1.301-1.3010.0000.0000.0000.000
118A789HIS 10.7910.89810.191-1.753-1.7530.0000.0000.0000.000
119A790LEU 00.0110.0007.243-0.112-0.1120.0000.0000.0000.000
120A791SER 00.006-0.0229.0740.0740.0740.0000.0000.0000.000
121A792GLN 00.0120.00810.632-0.375-0.3750.0000.0000.0000.000
122A793GLU -1-0.707-0.78513.7931.1811.1810.0000.0000.0000.000
123A794PHE 0-0.0020.0129.422-0.200-0.2000.0000.0000.0000.000
124A795GLY 00.0410.03014.946-0.162-0.1620.0000.0000.0000.000
125A796TRP 0-0.020-0.01616.571-0.089-0.0890.0000.0000.0000.000
126A797LEU 0-0.018-0.00117.013-0.136-0.1360.0000.0000.0000.000
127A798GLN 00.0200.03219.816-0.071-0.0710.0000.0000.0000.000
128A799ILE 0-0.0360.00215.661-0.074-0.0740.0000.0000.0000.000
129A800THR 00.0310.00917.9660.0610.0610.0000.0000.0000.000
130A801PRO 00.0330.00616.2550.1300.1300.0000.0000.0000.000
131A802GLN 00.0240.01916.6100.1530.1530.0000.0000.0000.000
132A803GLU -1-0.708-0.81218.6011.1331.1330.0000.0000.0000.000
133A804PHE 00.0150.0069.2960.0610.0610.0000.0000.0000.000
134A805LEU 0-0.0080.00213.8020.1690.1690.0000.0000.0000.000
135A806CYS 0-0.0040.00315.226-0.026-0.0260.0000.0000.0000.000
136A807MET 0-0.045-0.01214.375-0.064-0.0640.0000.0000.0000.000
137A808LYS 10.7980.8718.552-2.663-2.6630.0000.0000.0000.000
138A809ALA 00.0090.00212.378-0.006-0.0060.0000.0000.0000.000
139A810LEU 00.0010.00515.041-0.112-0.1120.0000.0000.0000.000
140A811LEU 0-0.0080.0109.137-0.061-0.0610.0000.0000.0000.000
141A812LEU 00.0030.01912.522-0.008-0.0080.0000.0000.0000.000
142A813PHE 0-0.0040.00813.611-0.195-0.1950.0000.0000.0000.000
143A814SER 00.0190.00813.800-0.075-0.0750.0000.0000.0000.000
144A815ILE 0-0.041-0.00612.3620.0500.0500.0000.0000.0000.000
145A816ILE 00.0190.02915.605-0.069-0.0690.0000.0000.0000.000
146A817PRO 00.0180.02818.8160.0100.0100.0000.0000.0000.000
147A818VAL 00.0030.01120.3200.0200.0200.0000.0000.0000.000
148A819ASP -1-0.695-0.75923.2340.0670.0670.0000.0000.0000.000
149A820GLY 00.0390.05123.853-0.025-0.0250.0000.0000.0000.000
150A821LEU 0-0.020-0.00920.036-0.051-0.0510.0000.0000.0000.000
151A822LYS 10.8070.90223.8050.0700.0700.0000.0000.0000.000
152A823ASN 0-0.0090.00026.273-0.022-0.0220.0000.0000.0000.000
153A824GLN 0-0.017-0.00222.9910.0070.0070.0000.0000.0000.000
154A825LYS 10.8220.91326.311-0.156-0.1560.0000.0000.0000.000
155A826PHE 00.0050.01827.0690.0280.0280.0000.0000.0000.000
156A827PHE 00.0380.02118.5540.0330.0330.0000.0000.0000.000
157A828ASP -1-0.649-0.78023.4140.4620.4620.0000.0000.0000.000
158A829GLU -1-0.712-0.74125.3680.4130.4130.0000.0000.0000.000
159A830LEU 0-0.0170.01321.6180.0320.0320.0000.0000.0000.000
160A831ARG 10.8010.87018.124-0.825-0.8250.0000.0000.0000.000
161A832MET 0-0.0230.00322.1230.0510.0510.0000.0000.0000.000
162A833ASN 0-0.0010.01124.907-0.008-0.0080.0000.0000.0000.000
163A834TYR 00.003-0.02719.0320.0590.0590.0000.0000.0000.000
164A835ILE 00.0020.02121.4370.0850.0850.0000.0000.0000.000
165A836LYS 10.8490.91723.050-0.439-0.4390.0000.0000.0000.000
166A837GLU -1-0.718-0.80523.1090.5920.5920.0000.0000.0000.000
167A838LEU 00.0300.02218.9940.0140.0140.0000.0000.0000.000
168A839ASP -1-0.728-0.80822.8020.6660.6660.0000.0000.0000.000
169A840ARG 10.7750.90126.126-0.574-0.5740.0000.0000.0000.000
170A841ILE 00.0020.00221.934-0.031-0.0310.0000.0000.0000.000
171A842ILE 0-0.033-0.01022.8810.0040.0040.0000.0000.0000.000
172A843ALA 00.008-0.00325.902-0.023-0.0230.0000.0000.0000.000
173A844CYS 0-0.0290.01627.138-0.036-0.0360.0000.0000.0000.000
174A845LYS 10.8480.92225.566-0.717-0.7170.0000.0000.0000.000
175A846ARG 10.8130.89823.709-0.869-0.8690.0000.0000.0000.000
176A847LYS 10.8510.92430.900-0.430-0.4300.0000.0000.0000.000
177A848ASN 00.011-0.00633.417-0.027-0.0270.0000.0000.0000.000
178A849PRO 00.0280.06334.0400.0020.0020.0000.0000.0000.000
179A850THR 00.0300.00032.5090.0260.0260.0000.0000.0000.000
180A851SER 0-0.0090.01231.0050.0320.0320.0000.0000.0000.000
181A852CYS 00.0130.03428.5070.0570.0570.0000.0000.0000.000
182A853SER 00.0340.01127.3040.0540.0540.0000.0000.0000.000
183A854ARG 10.8460.91926.990-0.618-0.6180.0000.0000.0000.000
184A855ARG 10.7660.88121.016-1.015-1.0150.0000.0000.0000.000
185A856PHE 00.0670.02322.9660.0930.0930.0000.0000.0000.000
186A857TYR 0-0.0290.01022.3360.0670.0670.0000.0000.0000.000
187A858GLN 00.0010.00120.9490.0790.0790.0000.0000.0000.000
188A859LEU 00.0260.00618.2830.1280.1280.0000.0000.0000.000
189A860THR 00.0400.01617.3170.1270.1270.0000.0000.0000.000
190A861LYS 10.7670.89117.874-0.868-0.8680.0000.0000.0000.000
191A862LEU 00.0460.02913.4530.0670.0670.0000.0000.0000.000
192A863LEU 00.0270.02913.1990.2590.2590.0000.0000.0000.000
193A864ASP -1-0.697-0.81513.1611.2721.2720.0000.0000.0000.000
194A865SER 0-0.087-0.03813.1720.1270.1270.0000.0000.0000.000
195A866VAL 00.0430.0217.6150.2160.2160.0000.0000.0000.000
196A867GLN 00.0210.0289.1570.3740.3740.0000.0000.0000.000
197A868PRO 00.0030.00611.275-0.001-0.0010.0000.0000.0000.000
198A869ILE 0-0.0080.0055.643-0.067-0.0670.0000.0000.0000.000
199A870ALA 00.0300.0246.8450.4120.4120.0000.0000.0000.000
200A871ARG 10.8510.9377.869-0.863-0.8630.0000.0000.0000.000
201A872GLU -1-0.701-0.8059.3081.2321.2320.0000.0000.0000.000
202A873LEU 0-0.0020.0002.717-1.821-0.3750.402-0.523-1.3240.004
203A874HIS 00.0280.0134.556-0.595-0.416-0.001-0.010-0.1680.000
204A875GLN 00.0270.0416.744-0.591-0.5910.0000.0000.0000.000
205A876PHE 0-0.0230.0082.934-1.056-0.3450.117-0.115-0.7130.000
206A877THR 0-0.032-0.0402.209-1.006-2.0883.800-0.517-2.201-0.001
207A878PHE 00.0190.0114.044-0.949-0.8170.003-0.024-0.1120.000
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