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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: N3JKQ

Calculation Name: 3B67-A-MD59-11000ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: (2s)-2-hydroxy-2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide

ligand 3-letter code: B67

PDB ID: 3B67

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 B67=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12831361.909733
FMO2-HF: Nuclear repulsion 12591216.011984
FMO2-HF: Total energy -240145.89775
FMO2-MP2: Total energy -240786.262246


3D Structure
Snapshot
 
Ligand structure

B67

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.
-133.228-78.71282.784-44.117-93.186-0.087


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:B67 )


Summations of interaction energy for fragment #2032(B:2703:B67 )
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.
-133.228-78.71282.784-44.117-93.1860.087
Interaction energy analysis for fragmet #2032(B:2703:B67 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.086 / q_NPA : -0.016
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 00.0550.01326.654-0.012-0.0120.0000.0000.0000.000
2A673PHE 0-0.063-0.03019.9410.0800.0800.0000.0000.0000.000
3A674LEU 0-0.014-0.00620.3790.1010.1010.0000.0000.0000.000
4A675ASN 00.0460.03721.0520.1500.1500.0000.0000.0000.000
5A676VAL 0-0.0030.01920.9280.0310.0310.0000.0000.0000.000
6A677LEU 00.011-0.00416.9530.0790.0790.0000.0000.0000.000
7A678GLU -1-0.712-0.81416.7091.3851.3850.0000.0000.0000.000
8A679ALA 0-0.0150.01717.6070.0920.0920.0000.0000.0000.000
9A680ILE 0-0.0040.02315.729-0.009-0.0090.0000.0000.0000.000
10A681GLU -1-0.698-0.77310.9313.6443.6440.0000.0000.0000.000
11A682PRO 00.0230.02710.133-0.236-0.2360.0000.0000.0000.000
12A683GLY 00.0130.03911.7070.3520.3520.0000.0000.0000.000
13A684VAL 0-0.037-0.0109.8870.5950.5950.0000.0000.0000.000
14A685VAL 0-0.049-0.0096.977-0.493-0.4930.0000.0000.0000.000
15A686CYS 0-0.0420.0137.3470.8760.8760.0000.0000.0000.000
16A687ALA 00.004-0.0086.265-0.472-0.4720.0000.0000.0000.000
17A688GLY 00.0100.0247.552-0.782-0.7820.0000.0000.0000.000
18A689HIS 10.8040.9099.2521.6041.6040.0000.0000.0000.000
19A690ASP -1-0.670-0.78411.250-0.379-0.3790.0000.0000.0000.000
20A691ASN 0-0.026-0.02212.301-0.146-0.1460.0000.0000.0000.000
21A692ASN 00.0300.03515.6620.1950.1950.0000.0000.0000.000
22A693GLN 0-0.0070.03616.9420.1040.1040.0000.0000.0000.000
23A694PRO 00.0210.02417.281-0.021-0.0210.0000.0000.0000.000
24A695ASP -1-0.747-0.80813.181-0.828-0.8280.0000.0000.0000.000
25A696SER 00.000-0.00512.8580.0160.0160.0000.0000.0000.000
26A697PHE 00.0450.0137.165-0.377-0.3770.0000.0000.0000.000
27A698ALA 00.0580.0298.383-0.729-0.7290.0000.0000.0000.000
28A699ALA 00.0220.0268.964-0.795-0.7950.0000.0000.0000.000
29A700LEU 0-0.040-0.0107.882-0.050-0.0500.0000.0000.0000.000
30A701LEU 00.007-0.0012.869-1.450-0.8520.294-0.115-0.7770.000
31A702SER 0-0.0120.0074.019-3.483-3.3360.000-0.038-0.1100.000
32A703SER 00.0390.0126.059-0.206-0.2060.0000.0000.0000.000
33A704LEU 0-0.0170.0032.499-4.038-0.2001.874-1.240-4.4720.011
34A705ASN 00.0110.0131.581-35.015-41.22027.488-12.185-9.097-0.084
35A706GLU -1-0.715-0.7983.045-0.341-0.7800.1160.855-0.5320.001
36A707LEU 0-0.015-0.0032.532-1.5500.2950.880-0.449-2.2760.001
37A708GLY 00.0130.0013.1320.3091.9920.123-0.673-1.133-0.001
38A709GLU -1-0.714-0.8393.693-1.801-1.3270.024-0.035-0.4620.000
39A710ARG 10.7790.8846.9802.3802.3800.0000.0000.0000.000
40A711GLN 00.0570.0222.180-0.2241.3062.748-1.487-2.7910.010
41A712LEU 0-0.0060.0206.1090.7930.7930.0000.0000.0000.000
42A713VAL 00.0250.0147.6140.3870.3870.0000.0000.0000.000
43A714HIS 10.8630.9199.831-1.004-1.0040.0000.0000.0000.000
44A715VAL 00.0090.0066.2800.1790.1790.0000.0000.0000.000
45A716VAL 0-0.0020.0019.668-0.029-0.0290.0000.0000.0000.000
46A717LYS 10.8220.92112.008-0.296-0.2960.0000.0000.0000.000
47A718TRP 0-0.0170.00110.9160.0540.0540.0000.0000.0000.000
48A719ALA 00.0200.00411.990-0.095-0.0950.0000.0000.0000.000
49A720LYS 10.8380.90414.036-0.317-0.3170.0000.0000.0000.000
50A721ALA 0-0.0150.01516.987-0.100-0.1000.0000.0000.0000.000
51A722LEU 0-0.0080.01914.989-0.008-0.0080.0000.0000.0000.000
52A723PRO 00.0110.01218.368-0.125-0.1250.0000.0000.0000.000
53A724GLY 00.0630.05521.2930.0420.0420.0000.0000.0000.000
54A725PHE 00.0150.01413.849-0.051-0.0510.0000.0000.0000.000
55A726ARG 10.8320.90819.122-0.486-0.4860.0000.0000.0000.000
56A727ASN 00.0090.04021.360-0.026-0.0260.0000.0000.0000.000
57A728LEU 00.0050.02416.238-0.032-0.0320.0000.0000.0000.000
58A729HIS 10.8940.96420.233-0.150-0.1500.0000.0000.0000.000
59A730VAL 00.0190.01718.6740.0310.0310.0000.0000.0000.000
60A731ASP -1-0.731-0.84116.820-0.034-0.0340.0000.0000.0000.000
61A732ASP -1-0.749-0.84115.3160.2540.2540.0000.0000.0000.000
62A733GLN 0-0.014-0.00114.2150.1180.1180.0000.0000.0000.000
63A734MET 00.0060.00311.0420.1730.1730.0000.0000.0000.000
64A735ALA 0-0.0140.00710.346-0.011-0.0110.0000.0000.0000.000
65A736VAL 0-0.0130.0029.6930.1170.1170.0000.0000.0000.000
66A737ILE 00.0110.0228.0180.2820.2820.0000.0000.0000.000
67A738GLN 00.0120.0135.8640.3810.3810.0000.0000.0000.000
68A739TYR 00.003-0.0094.7750.3140.375-0.001-0.002-0.0580.000
69A740SER 0-0.022-0.0126.1240.3820.3820.0000.0000.0000.000
70A741TRP 00.0160.0092.889-13.800-6.3419.633-3.749-13.343-0.006
71A742MET 0-0.0050.0172.464-6.411-0.1477.687-4.200-9.7510.025
72A743GLY 00.0230.0013.4161.4951.8420.1340.135-0.6170.004
73A744LEU 0-0.016-0.0066.2380.5920.5920.0000.0000.0000.000
74A745MET 0-0.063-0.0042.468-5.248-0.1294.732-2.666-7.1860.027
75A746VAL 00.0320.0132.7670.6624.0662.497-1.758-4.1430.008
76A747PHE 00.002-0.0083.543-0.982-0.7650.0430.013-0.2730.001
77A748ALA 00.0200.0074.932-1.023-0.988-0.001-0.007-0.0280.000
78A749MET 0-0.0330.0132.626-6.709-2.7312.035-1.902-4.1130.016
79A750GLY 00.0620.0304.719-2.382-2.2190.000-0.019-0.1430.000
80A751TRP 00.0100.0007.138-0.969-0.9690.0000.0000.0000.000
81A752ARG 10.7740.8962.669-18.895-17.0060.920-0.991-1.8180.011
82A753SER 00.006-0.0117.047-0.916-0.9160.0000.0000.0000.000
83A754PHE 0-0.0230.0209.714-0.659-0.6590.0000.0000.0000.000
84A755THR 0-0.008-0.00411.783-0.382-0.3820.0000.0000.0000.000
85A756ASN 00.0140.03410.068-0.763-0.7630.0000.0000.0000.000
86A757VAL 00.0210.02711.422-0.279-0.2790.0000.0000.0000.000
87A758ASN 00.0530.04914.186-0.087-0.0870.0000.0000.0000.000
88A759SER 0-0.012-0.02611.937-0.041-0.0410.0000.0000.0000.000
89A760ARG 10.7340.89013.002-0.969-0.9690.0000.0000.0000.000
90A761MET 0-0.0350.00411.687-0.337-0.3370.0000.0000.0000.000
91A762LEU 00.0020.0085.8270.2500.2500.0000.0000.0000.000
92A763TYR 00.025-0.0096.966-0.805-0.8050.0000.0000.0000.000
93A764PHE 00.000-0.0082.607-3.2710.9523.732-1.941-6.0130.013
94A765ALA 00.0350.0183.4292.3333.1000.064-0.120-0.711-0.001
95A766PRO 00.0400.0286.195-0.562-0.5620.0000.0000.0000.000
96A767ASP -1-0.719-0.8219.177-0.074-0.0740.0000.0000.0000.000
97A768LEU 0-0.010-0.0114.963-0.789-0.7890.0000.0000.0000.000
98A769VAL 00.0290.0327.0571.0521.0520.0000.0000.0000.000
99A770PHE 00.023-0.0087.315-0.643-0.6430.0000.0000.0000.000
100A771ASN 00.0320.01110.5180.2190.2190.0000.0000.0000.000
101A772GLU -1-0.696-0.78113.1710.4810.4810.0000.0000.0000.000
102A773TYR 0-0.033-0.01914.970-0.122-0.1220.0000.0000.0000.000
103A774ARG 10.8040.89111.065-0.205-0.2050.0000.0000.0000.000
104A775MET 0-0.0200.0059.882-0.382-0.3820.0000.0000.0000.000
105A776HIS 10.8140.92510.9320.3330.3330.0000.0000.0000.000
106A777LYS 10.8150.91212.2051.0491.0490.0000.0000.0000.000
107A778SER 00.022-0.0146.656-0.283-0.2830.0000.0000.0000.000
108A779ARG 10.7780.8807.2131.7941.7940.0000.0000.0000.000
109A780MET 00.0180.0303.271-2.145-1.0490.078-0.375-0.8000.002
110A781TYR 00.019-0.0038.1990.7820.7820.0000.0000.0000.000
111A782SER 0-0.027-0.01911.0510.2770.2770.0000.0000.0000.000
112A783GLN 00.0390.0145.9470.2310.2310.0000.0000.0000.000
113A784CYS 0-0.035-0.0257.0490.8070.8070.0000.0000.0000.000
114A785VAL 00.0380.0217.9770.3820.3820.0000.0000.0000.000
115A786ARG 10.7940.8799.243-1.144-1.1440.0000.0000.0000.000
116A787MET 0-0.0050.0073.527-0.4831.0150.489-0.724-1.2640.007
117A788ARG 10.8470.8997.516-1.155-1.1550.0000.0000.0000.000
118A789HIS 10.7940.90110.180-1.745-1.7450.0000.0000.0000.000
119A790LEU 00.005-0.0017.371-0.098-0.0980.0000.0000.0000.000
120A791SER 00.005-0.0269.1070.0850.0850.0000.0000.0000.000
121A792GLN 00.0460.03310.700-0.373-0.3730.0000.0000.0000.000
122A793GLU -1-0.699-0.78513.8181.3721.3720.0000.0000.0000.000
123A794PHE 00.0070.0129.417-0.234-0.2340.0000.0000.0000.000
124A795GLY 00.0640.05214.973-0.148-0.1480.0000.0000.0000.000
125A796TRP 0-0.067-0.02916.725-0.127-0.1270.0000.0000.0000.000
126A797LEU 00.0190.02017.147-0.157-0.1570.0000.0000.0000.000
127A798GLN 00.0260.06019.794-0.079-0.0790.0000.0000.0000.000
128A799ILE 0-0.0330.01615.600-0.066-0.0660.0000.0000.0000.000
129A800THR 00.0580.02518.1430.1230.1230.0000.0000.0000.000
130A801PRO 00.0290.01016.2650.1640.1640.0000.0000.0000.000
131A802GLN 00.0540.04116.6250.1920.1920.0000.0000.0000.000
132A803GLU -1-0.699-0.79918.4851.3951.3950.0000.0000.0000.000
133A804PHE 00.0060.0059.2450.1130.1130.0000.0000.0000.000
134A805LEU 00.0030.00713.6860.2170.2170.0000.0000.0000.000
135A806CYS 00.0040.02414.9810.0090.0090.0000.0000.0000.000
136A807MET 0-0.0170.01514.126-0.027-0.0270.0000.0000.0000.000
137A808LYS 10.7900.8698.493-3.605-3.6050.0000.0000.0000.000
138A809ALA 00.0150.00112.1410.0340.0340.0000.0000.0000.000
139A810LEU 0-0.005-0.00114.799-0.168-0.1680.0000.0000.0000.000
140A811LEU 0-0.0420.0039.162-0.142-0.1420.0000.0000.0000.000
141A812LEU 00.0150.03810.5270.0340.0340.0000.0000.0000.000
142A813PHE 00.0140.00911.592-0.223-0.2230.0000.0000.0000.000
143A814SER 00.0240.00312.330-0.155-0.1550.0000.0000.0000.000
144A815ILE 0-0.0280.0038.267-0.027-0.0270.0000.0000.0000.000
145A816ILE 00.0130.03611.742-0.011-0.0110.0000.0000.0000.000
146A817PRO 00.0290.01913.710-0.029-0.0290.0000.0000.0000.000
147A818VAL 00.0030.03015.5800.0430.0430.0000.0000.0000.000
148A819ASP -1-0.714-0.77518.7040.0190.0190.0000.0000.0000.000
149A820GLY 00.0320.02918.848-0.013-0.0130.0000.0000.0000.000
150A821LEU 0-0.0190.00114.679-0.057-0.0570.0000.0000.0000.000
151A822LYS 10.8010.91318.659-0.011-0.0110.0000.0000.0000.000
152A823ASN 0-0.0100.00220.899-0.044-0.0440.0000.0000.0000.000
153A824GLN 00.0300.02718.5670.0190.0190.0000.0000.0000.000
154A825LYS 10.8530.92621.762-0.195-0.1950.0000.0000.0000.000
155A826PHE 00.0040.00322.4680.0370.0370.0000.0000.0000.000
156A827PHE 00.0370.01814.5570.0480.0480.0000.0000.0000.000
157A828ASP -1-0.704-0.79719.9070.5820.5820.0000.0000.0000.000
158A829GLU -1-0.706-0.77722.0930.5430.5430.0000.0000.0000.000
159A830LEU 00.0080.03018.3220.0330.0330.0000.0000.0000.000
160A831ARG 10.8220.87716.596-1.039-1.0390.0000.0000.0000.000
161A832MET 0-0.0420.03019.8740.0470.0470.0000.0000.0000.000
162A833ASN 00.0190.01523.4280.0120.0120.0000.0000.0000.000
163A834TYR 00.021-0.02118.3160.0740.0740.0000.0000.0000.000
164A835ILE 00.0310.02020.6820.0820.0820.0000.0000.0000.000
165A836LYS 10.7600.89322.552-0.682-0.6820.0000.0000.0000.000
166A837GLU -1-0.738-0.82922.3810.8460.8460.0000.0000.0000.000
167A838LEU 00.0130.01518.9340.0220.0220.0000.0000.0000.000
168A839ASP -1-0.715-0.79922.4720.7860.7860.0000.0000.0000.000
169A840ARG 10.7850.89725.997-0.759-0.7590.0000.0000.0000.000
170A841ILE 00.0240.01721.419-0.043-0.0430.0000.0000.0000.000
171A842ILE 0-0.0230.01322.715-0.004-0.0040.0000.0000.0000.000
172A843ALA 0-0.030-0.01926.142-0.041-0.0410.0000.0000.0000.000
173A844CYS 0-0.0390.00527.571-0.053-0.0530.0000.0000.0000.000
174A845LYS 10.8220.92428.862-0.667-0.6670.0000.0000.0000.000
175A846ARG 10.7990.89925.351-0.943-0.9430.0000.0000.0000.000
176A847LYS 10.8570.94832.286-0.440-0.4400.0000.0000.0000.000
177A848ASN 00.021-0.00535.004-0.021-0.0210.0000.0000.0000.000
178A849PRO 00.0260.01133.3780.0400.0400.0000.0000.0000.000
179A850THR 0-0.024-0.00732.3180.0290.0290.0000.0000.0000.000
180A851SER 0-0.029-0.01030.3530.0480.0480.0000.0000.0000.000
181A852CYS 00.0290.00928.4440.0580.0580.0000.0000.0000.000
182A853SER 0-0.0140.01027.5010.0490.0490.0000.0000.0000.000
183A854ARG 10.8030.90426.988-0.687-0.6870.0000.0000.0000.000
184A855ARG 10.7720.85821.165-1.216-1.2160.0000.0000.0000.000
185A856PHE 00.0580.02422.9570.1000.1000.0000.0000.0000.000
186A857TYR 0-0.035-0.00722.4570.0590.0590.0000.0000.0000.000
187A858GLN 0-0.023-0.02221.1160.1130.1130.0000.0000.0000.000
188A859LEU 00.0430.01118.3480.1210.1210.0000.0000.0000.000
189A860THR 00.0340.01617.4470.1320.1320.0000.0000.0000.000
190A861LYS 10.7640.89918.012-0.838-0.8380.0000.0000.0000.000
191A862LEU 00.0350.03213.7090.0490.0490.0000.0000.0000.000
192A863LEU 00.0430.03613.2180.2240.2240.0000.0000.0000.000
193A864ASP -1-0.676-0.80613.1951.3231.3230.0000.0000.0000.000
194A865SER 0-0.082-0.04413.6030.0570.0570.0000.0000.0000.000
195A866VAL 00.0640.0357.6550.0960.0960.0000.0000.0000.000
196A867GLN 00.0280.0149.0100.2110.2110.0000.0000.0000.000
197A868PRO 0-0.014-0.01110.603-0.123-0.1230.0000.0000.0000.000
198A869ILE 0-0.0030.0095.796-0.282-0.2820.0000.0000.0000.000
199A870ALA 00.0640.0226.2010.0350.0350.0000.0000.0000.000
200A871ARG 10.7630.8907.149-0.809-0.8090.0000.0000.0000.000
201A872GLU -1-0.768-0.8289.1340.1160.1160.0000.0000.0000.000
202A873LEU 00.0170.0082.829-2.590-0.8630.282-0.555-1.4540.004
203A874HIS 00.0240.0233.670-2.744-1.7900.007-0.176-0.7850.000
204A875GLN 0-0.036-0.0116.200-1.223-1.2230.0000.0000.0000.000
205A876PHE 0-0.021-0.0112.969-1.155-0.4240.113-0.140-0.7040.000
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