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FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2024-05-02

All entries: 37386

Number of unique PDB entries: 7781

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FMODB ID: JM799

Calculation Name: 3RLJ-A-MD59-10900ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: (2s)-3-(4-cyanophenoxy)-n-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

ligand 3-letter code: RLJ

PDB ID: 3RLJ

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 OptH
Protonation Other
Complement No
Water Crystal waters in PDB
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 2032
LigandCharge RLJ=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12810096.047894
FMO2-HF: Nuclear repulsion 12570463.576532
FMO2-HF: Total energy -239632.471361
FMO2-MP2: Total energy -240272.025092


3D Structure
Snapshot
 
Ligand structure

RLJ

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.
-120.316-71.83081.173-36.469-93.193-0.009


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:RLJ )


Summations of interaction energy for fragment #2032(B:2703:RLJ )
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.
-120.316-71.8381.173-36.469-93.1930.009
Interaction energy analysis for fragmet #2032(B:2703:RLJ )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.033
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 10.7530.87826.845-0.739-0.7390.0000.0000.0000.000
2A673PHE 00.0650.01220.4170.0240.0240.0000.0000.0000.000
3A674LEU 00.0190.01020.2390.0650.0650.0000.0000.0000.000
4A675ASN 00.0230.02420.9100.1020.1020.0000.0000.0000.000
5A676VAL 00.0020.02420.6480.0030.0030.0000.0000.0000.000
6A677LEU 00.0130.01116.8410.0300.0300.0000.0000.0000.000
7A678GLU -1-0.682-0.77916.5661.2421.2420.0000.0000.0000.000
8A679ALA 00.0250.04017.8860.0140.0140.0000.0000.0000.000
9A680ILE 0-0.024-0.00215.965-0.038-0.0380.0000.0000.0000.000
10A681GLU -1-0.663-0.76310.4873.0483.0480.0000.0000.0000.000
11A682PRO 0-0.0280.0159.569-0.218-0.2180.0000.0000.0000.000
12A683GLY 00.0420.04211.0290.4060.4060.0000.0000.0000.000
13A684VAL 0-0.0250.0159.7010.4660.4660.0000.0000.0000.000
14A685VAL 0-0.0240.0196.655-0.578-0.5780.0000.0000.0000.000
15A686CYS 0-0.0040.0047.4780.6060.6060.0000.0000.0000.000
16A687ALA 00.012-0.0036.421-0.608-0.6080.0000.0000.0000.000
17A688GLY 00.0300.0347.628-0.529-0.5290.0000.0000.0000.000
18A689HIS 10.8060.9049.4832.5572.5570.0000.0000.0000.000
19A690ASP -1-0.683-0.79411.391-0.871-0.8710.0000.0000.0000.000
20A691ASN 0-0.057-0.04412.544-0.028-0.0280.0000.0000.0000.000
21A692ASN 00.0320.03616.0720.2530.2530.0000.0000.0000.000
22A693GLN 00.0600.07816.5130.1260.1260.0000.0000.0000.000
23A694PRO 00.0100.02317.4590.0080.0080.0000.0000.0000.000
24A695ASP -1-0.723-0.81313.215-1.309-1.3090.0000.0000.0000.000
25A696SER 0-0.015-0.03412.6000.0360.0360.0000.0000.0000.000
26A697PHE 00.0180.0027.234-0.349-0.3490.0000.0000.0000.000
27A698ALA 00.0570.0268.364-0.788-0.7880.0000.0000.0000.000
28A699ALA 00.0170.0269.103-0.778-0.7780.0000.0000.0000.000
29A700LEU 0-0.043-0.0247.546-0.369-0.3690.0000.0000.0000.000
30A701LEU 0-0.010-0.0012.791-1.323-0.7250.237-0.117-0.717-0.001
31A702SER 0-0.011-0.0194.059-3.761-3.6340.000-0.035-0.0920.000
32A703SER 00.0340.0056.220-0.045-0.0450.0000.0000.0000.000
33A704LEU 0-0.0170.0012.573-4.690-0.6541.991-1.348-4.6780.011
34A705ASN 00.0200.0241.692-35.174-36.61019.439-9.033-8.970-0.070
35A706GLU -1-0.672-0.7832.983-1.882-2.7080.1461.229-0.5500.001
36A707LEU 0-0.028-0.0082.281-0.6950.9840.950-0.514-2.1150.000
37A708GLY 00.0440.0152.731-1.5600.4790.764-1.082-1.721-0.004
38A709GLU -1-0.682-0.8323.053-0.577-0.8060.1600.678-0.6100.001
39A710ARG 10.7680.8676.5334.2504.2500.0000.0000.0000.000
40A711GLN 0-0.003-0.0152.208-8.642-7.1734.865-2.258-4.077-0.006
41A712LEU 0-0.0090.0196.1061.3121.3120.0000.0000.0000.000
42A713VAL 0-0.0070.0038.1670.7280.7280.0000.0000.0000.000
43A714HIS 10.8300.9009.0650.1670.1670.0000.0000.0000.000
44A715VAL 00.0180.0167.4820.3060.3060.0000.0000.0000.000
45A716VAL 00.004-0.00210.3030.1960.1960.0000.0000.0000.000
46A717LYS 10.8230.91512.3240.2400.2400.0000.0000.0000.000
47A718TRP 0-0.009-0.00911.4420.1070.1070.0000.0000.0000.000
48A719ALA 00.0330.01112.613-0.009-0.0090.0000.0000.0000.000
49A720LYS 10.8500.92214.676-0.543-0.5430.0000.0000.0000.000
50A721ALA 0-0.0080.02317.445-0.066-0.0660.0000.0000.0000.000
51A722LEU 00.0100.02915.429-0.018-0.0180.0000.0000.0000.000
52A723PRO 00.0080.01019.092-0.080-0.0800.0000.0000.0000.000
53A724GLY 00.0720.04821.5900.0650.0650.0000.0000.0000.000
54A725PHE 00.0150.01513.470-0.015-0.0150.0000.0000.0000.000
55A726ARG 10.8140.87918.922-0.512-0.5120.0000.0000.0000.000
56A727ASN 00.003-0.00321.204-0.031-0.0310.0000.0000.0000.000
57A728LEU 00.0220.03315.871-0.021-0.0210.0000.0000.0000.000
58A729HIS 10.8560.94818.402-0.655-0.6550.0000.0000.0000.000
59A730VAL 00.0490.02817.1610.1070.1070.0000.0000.0000.000
60A731ASP -1-0.718-0.81915.0700.5930.5930.0000.0000.0000.000
61A732ASP -1-0.716-0.82213.4131.1431.1430.0000.0000.0000.000
62A733GLN 0-0.0240.00412.8260.1600.1600.0000.0000.0000.000
63A734MET 0-0.0260.00410.1800.0480.0480.0000.0000.0000.000
64A735ALA 0-0.010-0.0029.0450.3570.3570.0000.0000.0000.000
65A736VAL 00.0050.0078.0700.7420.7420.0000.0000.0000.000
66A737ILE 0-0.0030.0067.9240.3620.3620.0000.0000.0000.000
67A738GLN 00.0170.0004.9990.3000.401-0.001-0.005-0.0940.000
68A739TYR 0-0.002-0.0233.3824.3555.1950.191-0.280-0.751-0.001
69A740SER 00.0180.0095.464-0.0850.006-0.001-0.001-0.0900.000
70A741TRP 0-0.024-0.0022.893-7.688-2.6525.775-1.819-8.993-0.002
71A742MET 0-0.0090.0072.329-8.432-3.7936.567-2.712-8.4940.004
72A743GLY 00.0410.0143.0413.0372.8720.1220.456-0.4130.001
73A744LEU 0-0.036-0.0156.0460.7080.7080.0000.0000.0000.000
74A745MET 0-0.0710.0062.271-4.809-1.0934.987-1.888-6.8140.016
75A746VAL 00.0220.0222.6182.6595.7063.354-2.187-4.2130.016
76A747PHE 00.018-0.0023.2080.096-0.2600.1560.598-0.3980.003
77A748ALA 00.011-0.0025.341-0.761-0.744-0.001-0.007-0.0100.000
78A749MET 0-0.0270.0182.534-5.614-3.2453.051-1.567-3.8530.016
79A750GLY 00.0530.0314.403-3.012-2.8170.004-0.057-0.1420.000
80A751TRP 00.0460.0217.201-1.037-1.0370.0000.0000.0000.000
81A752ARG 10.7910.9022.227-18.500-19.7943.864-0.938-1.6330.014
82A753SER 0-0.014-0.0246.813-1.105-1.1050.0000.0000.0000.000
83A754PHE 0-0.0380.0199.525-0.685-0.6850.0000.0000.0000.000
84A755THR 00.013-0.00811.516-0.422-0.4220.0000.0000.0000.000
85A756ASN 00.0300.0489.938-0.623-0.6230.0000.0000.0000.000
86A757VAL 00.0010.01511.818-0.318-0.3180.0000.0000.0000.000
87A758ASN 00.0240.03414.597-0.041-0.0410.0000.0000.0000.000
88A759SER 00.012-0.00911.921-0.025-0.0250.0000.0000.0000.000
89A760ARG 10.7770.89712.731-0.746-0.7460.0000.0000.0000.000
90A761MET 0-0.0570.00711.618-0.359-0.3590.0000.0000.0000.000
91A762LEU 00.0390.0256.0010.3000.3000.0000.0000.0000.000
92A763TYR 00.0410.0177.317-0.985-0.9850.0000.0000.0000.000
93A764PHE 00.0160.0032.668-1.8402.0813.349-1.800-5.4700.015
94A765ALA 00.0380.0244.0531.6142.0570.011-0.093-0.3610.000
95A766PRO 00.0270.0236.894-0.204-0.2040.0000.0000.0000.000
96A767ASP -1-0.754-0.8409.285-1.389-1.3890.0000.0000.0000.000
97A768LEU 00.011-0.0015.397-0.681-0.6810.0000.0000.0000.000
98A769VAL 00.0160.0177.9690.7270.7270.0000.0000.0000.000
99A770PHE 00.029-0.0016.536-0.555-0.5550.0000.0000.0000.000
100A771ASN 00.0270.01010.3080.3450.3450.0000.0000.0000.000
101A772GLU -1-0.647-0.77312.7430.4580.4580.0000.0000.0000.000
102A773TYR 0-0.046-0.02214.586-0.118-0.1180.0000.0000.0000.000
103A774ARG 10.7930.89610.9280.4930.4930.0000.0000.0000.000
104A775MET 0-0.0170.0129.495-0.346-0.3460.0000.0000.0000.000
105A776HIS 10.8110.91210.5420.5080.5080.0000.0000.0000.000
106A777LYS 10.8150.91811.7601.1171.1170.0000.0000.0000.000
107A778SER 00.019-0.0106.285-0.268-0.2680.0000.0000.0000.000
108A779ARG 10.7770.8746.9411.8931.8930.0000.0000.0000.000
109A780MET 00.0150.0203.202-2.319-1.0260.178-0.402-1.0690.002
110A781TYR 00.0200.0057.9930.8410.8410.0000.0000.0000.000
111A782SER 0-0.012-0.01610.9050.2490.2490.0000.0000.0000.000
112A783GLN 00.0250.0116.4270.1900.1900.0000.0000.0000.000
113A784CYS 0-0.056-0.0226.8680.8560.8560.0000.0000.0000.000
114A785VAL 00.0140.0067.8150.3370.3370.0000.0000.0000.000
115A786ARG 10.8190.9149.167-1.442-1.4420.0000.0000.0000.000
116A787MET 0-0.0010.0033.277-0.6380.8890.700-0.806-1.4210.009
117A788ARG 10.7780.8657.516-1.102-1.1020.0000.0000.0000.000
118A789HIS 10.8370.92910.284-1.728-1.7280.0000.0000.0000.000
119A790LEU 0-0.008-0.0037.212-0.105-0.1050.0000.0000.0000.000
120A791SER 00.023-0.0159.1110.0510.0510.0000.0000.0000.000
121A792GLN 00.0060.00510.683-0.408-0.4080.0000.0000.0000.000
122A793GLU -1-0.719-0.78513.7901.3271.3270.0000.0000.0000.000
123A794PHE 00.0000.0059.415-0.200-0.2000.0000.0000.0000.000
124A795GLY 00.0380.02914.786-0.164-0.1640.0000.0000.0000.000
125A796TRP 0-0.076-0.04316.584-0.127-0.1270.0000.0000.0000.000
126A797LEU 00.0090.02516.999-0.147-0.1470.0000.0000.0000.000
127A798GLN 00.0430.03619.835-0.073-0.0730.0000.0000.0000.000
128A799ILE 0-0.0280.00915.731-0.056-0.0560.0000.0000.0000.000
129A800THR 00.0060.01118.3250.0580.0580.0000.0000.0000.000
130A801PRO 00.001-0.00716.1230.1550.1550.0000.0000.0000.000
131A802GLN 0-0.0140.01116.5650.1500.1500.0000.0000.0000.000
132A803GLU -1-0.685-0.77718.6191.3781.3780.0000.0000.0000.000
133A804PHE 0-0.0020.0089.0390.0960.0960.0000.0000.0000.000
134A805LEU 0-0.012-0.00413.4220.1530.1530.0000.0000.0000.000
135A806CYS 0-0.0430.03515.1010.0020.0020.0000.0000.0000.000
136A807MET 00.0050.01214.1920.0110.0110.0000.0000.0000.000
137A808LYS 10.7800.8848.727-3.030-3.0300.0000.0000.0000.000
138A809ALA 0-0.016-0.00812.5720.0290.0290.0000.0000.0000.000
139A810LEU 00.0200.00515.297-0.037-0.0370.0000.0000.0000.000
140A811LEU 00.0000.0099.028-0.016-0.0160.0000.0000.0000.000
141A812LEU 0-0.0100.02310.5430.1460.1460.0000.0000.0000.000
142A813PHE 0-0.0040.00111.9890.0240.0240.0000.0000.0000.000
143A814SER 00.0170.01012.734-0.211-0.2110.0000.0000.0000.000
144A815ILE 0-0.053-0.0097.499-0.016-0.0160.0000.0000.0000.000
145A816ILE 00.0240.02911.1080.0960.0960.0000.0000.0000.000
146A817PRO 00.0150.00912.3960.0370.0370.0000.0000.0000.000
147A818VAL 00.0320.03313.839-0.094-0.0940.0000.0000.0000.000
148A819ASP -1-0.714-0.79016.9860.6040.6040.0000.0000.0000.000
149A820GLY 00.0050.03717.338-0.092-0.0920.0000.0000.0000.000
150A821LEU 0-0.023-0.00813.3640.0190.0190.0000.0000.0000.000
151A822LYS 10.8240.90717.186-0.690-0.6900.0000.0000.0000.000
152A823ASN 0-0.055-0.00919.283-0.105-0.1050.0000.0000.0000.000
153A824GLN 00.0290.02618.0560.0980.0980.0000.0000.0000.000
154A825LYS 10.8370.92220.712-0.470-0.4700.0000.0000.0000.000
155A826PHE 0-0.013-0.01821.7510.0100.0100.0000.0000.0000.000
156A827PHE 00.0320.02014.2590.0080.0080.0000.0000.0000.000
157A828ASP -1-0.731-0.82319.5450.9450.9450.0000.0000.0000.000
158A829GLU -1-0.688-0.77921.9110.6810.6810.0000.0000.0000.000
159A830LEU 0-0.0110.02118.4830.0140.0140.0000.0000.0000.000
160A831ARG 10.8240.87516.898-1.424-1.4240.0000.0000.0000.000
161A832MET 0-0.0010.03920.1370.0150.0150.0000.0000.0000.000
162A833ASN 0-0.0010.02023.794-0.019-0.0190.0000.0000.0000.000
163A834TYR 00.008-0.02119.2400.0230.0230.0000.0000.0000.000
164A835ILE 00.0010.01621.2200.0510.0510.0000.0000.0000.000
165A836LYS 10.8200.90522.821-0.869-0.8690.0000.0000.0000.000
166A837GLU -1-0.711-0.80522.8550.8280.8280.0000.0000.0000.000
167A838LEU 00.026-0.00218.8250.0070.0070.0000.0000.0000.000
168A839ASP -1-0.700-0.81822.5320.9040.9040.0000.0000.0000.000
169A840ARG 10.8390.92626.050-0.776-0.7760.0000.0000.0000.000
170A841ILE 0-0.023-0.00821.302-0.037-0.0370.0000.0000.0000.000
171A842ILE 0-0.0430.00122.798-0.001-0.0010.0000.0000.0000.000
172A843ALA 00.0270.01426.051-0.039-0.0390.0000.0000.0000.000
173A844CYS 0-0.0210.01527.329-0.070-0.0700.0000.0000.0000.000
174A845LYS 10.7740.90528.745-0.651-0.6510.0000.0000.0000.000
175A846ARG 10.8390.91525.591-0.924-0.9240.0000.0000.0000.000
176A847LYS 10.8130.92632.246-0.447-0.4470.0000.0000.0000.000
177A848ASN 00.0360.01934.547-0.014-0.0140.0000.0000.0000.000
178A849PRO 00.0470.02233.1610.0440.0440.0000.0000.0000.000
179A850THR 00.0260.01231.9690.0380.0380.0000.0000.0000.000
180A851SER 0-0.0180.00430.7190.0560.0560.0000.0000.0000.000
181A852CYS 00.0050.01228.3110.0600.0600.0000.0000.0000.000
182A853SER 0-0.0060.00027.2220.0670.0670.0000.0000.0000.000
183A854ARG 10.7280.86626.434-0.698-0.6980.0000.0000.0000.000
184A855ARG 10.7840.87421.109-1.182-1.1820.0000.0000.0000.000
185A856PHE 00.0520.01722.6950.1090.1090.0000.0000.0000.000
186A857TYR 0-0.054-0.01422.2600.0630.0630.0000.0000.0000.000
187A858GLN 0-0.007-0.00821.1310.1100.1100.0000.0000.0000.000
188A859LEU 00.0450.01718.1530.1310.1310.0000.0000.0000.000
189A860THR 00.008-0.00817.1410.1410.1410.0000.0000.0000.000
190A861LYS 10.7460.88117.724-0.996-0.9960.0000.0000.0000.000
191A862LEU 00.0300.02813.3000.0560.0560.0000.0000.0000.000
192A863LEU 00.0330.02212.8010.2150.2150.0000.0000.0000.000
193A864ASP -1-0.713-0.82712.8841.6841.6840.0000.0000.0000.000
194A865SER 0-0.037-0.01613.5170.1230.1230.0000.0000.0000.000
195A866VAL 00.0320.0247.4370.1460.1460.0000.0000.0000.000
196A867GLN 00.0500.0498.9920.4540.4540.0000.0000.0000.000
197A868PRO 0-0.0090.00210.6760.0800.0800.0000.0000.0000.000
198A869ILE 00.0210.0185.569-0.191-0.1910.0000.0000.0000.000
199A870ALA 00.0130.0096.4180.1230.1230.0000.0000.0000.000
200A871ARG 10.7950.9207.350-1.349-1.3490.0000.0000.0000.000
201A872GLU -1-0.738-0.8229.1230.6060.6060.0000.0000.0000.000
202A873LEU 00.0230.0052.954-2.688-1.0480.180-0.469-1.3510.003
203A874HIS 00.0120.0023.421-1.7460.1260.641-0.481-2.0310.000
204A875GLN 00.0300.0436.369-1.517-1.5170.0000.0000.0000.000
205A876PHE 00.0020.0022.761-1.554-0.7860.197-0.141-0.8240.000
206A877THR 00.014-0.0162.376-8.049-5.8573.956-1.810-4.339-0.010
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