FMODB

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

Last updated: 2024-07-23

All entries: 37450

Number of unique PDB entries: 7783

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FMODB ID: GQZZ1

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

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: r-bicalutamide

ligand 3-letter code: 198

PDB ID: 4OKW

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 Based on pKa values evaluated by PROPKA
Complement Complement by fitting two structures using the Gromacs program g_confrms command.
Water Crystal waters in PDB
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 2032
LigandCharge 198=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12836930.400166
FMO2-HF: Nuclear repulsion 12596818.198469
FMO2-HF: Total energy -240112.201696
FMO2-MP2: Total energy -240751.971629


3D Structure
Snapshot
 
Ligand structure

198

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.
-123.975-99.506113.144-44.907-92.704-0.052


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:198 )


Summations of interaction energy for fragment #2032(B:2703:198 )
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.
-123.975-99.506113.144-44.907-92.7040.052
Interaction energy analysis for fragmet #2032(B:2703:198 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.001
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 00.0510.00426.822-0.005-0.0050.0000.0000.0000.000
2A673PHE 0-0.064-0.03220.7140.0660.0660.0000.0000.0000.000
3A674LEU 0-0.025-0.02320.3490.0880.0880.0000.0000.0000.000
4A675ASN 00.0410.02721.1370.1350.1350.0000.0000.0000.000
5A676VAL 0-0.0050.01320.8480.0300.0300.0000.0000.0000.000
6A677LEU 0-0.029-0.00817.4030.0880.0880.0000.0000.0000.000
7A678GLU -1-0.696-0.80116.8301.3341.3340.0000.0000.0000.000
8A679ALA 00.0130.04418.0330.0630.0630.0000.0000.0000.000
9A680ILE 0-0.0270.00616.0900.0480.0480.0000.0000.0000.000
10A681GLU -1-0.698-0.76910.7613.4113.4110.0000.0000.0000.000
11A682PRO 0-0.0050.0229.943-0.188-0.1880.0000.0000.0000.000
12A683GLY 00.0760.05811.2380.3160.3160.0000.0000.0000.000
13A684VAL 0-0.0120.00010.0220.5490.5490.0000.0000.0000.000
14A685VAL 0-0.0350.0026.694-0.380-0.3800.0000.0000.0000.000
15A686CYS 00.0120.0237.4690.4810.4810.0000.0000.0000.000
16A687ALA 0-0.024-0.0276.259-0.246-0.2460.0000.0000.0000.000
17A688GLY 00.0570.0397.491-0.391-0.3910.0000.0000.0000.000
18A689HIS 10.7860.9099.3821.2901.2900.0000.0000.0000.000
19A690ASP -1-0.743-0.81011.228-0.230-0.2300.0000.0000.0000.000
20A691ASN 00.002-0.02112.791-0.180-0.1800.0000.0000.0000.000
21A692ASN 00.0540.05016.1010.1220.1220.0000.0000.0000.000
22A693GLN 00.0280.07616.4600.0790.0790.0000.0000.0000.000
23A694PRO 0-0.0230.01417.3270.0170.0170.0000.0000.0000.000
24A695ASP -1-0.754-0.82313.677-0.832-0.8320.0000.0000.0000.000
25A696SER 0-0.010-0.00113.558-0.070-0.0700.0000.0000.0000.000
26A697PHE 00.026-0.0048.091-0.355-0.3550.0000.0000.0000.000
27A698ALA 00.0340.0118.668-0.784-0.7840.0000.0000.0000.000
28A699ALA 00.0360.0369.242-0.521-0.5210.0000.0000.0000.000
29A700LEU 0-0.058-0.0158.0890.0560.0560.0000.0000.0000.000
30A701LEU 00.0200.0124.065-0.783-0.5520.000-0.015-0.2150.000
31A702SER 00.0200.0144.282-2.665-2.542-0.001-0.016-0.1060.000
32A703SER 00.0030.0006.3820.7370.7370.0000.0000.0000.000
33A704LEU 0-0.024-0.0012.342-3.3570.2121.552-1.068-4.0540.010
34A705ASN 00.0070.0291.591-34.368-40.21527.410-12.131-9.432-0.076
35A706GLU -1-0.684-0.7762.9595.9504.8580.1271.691-0.7260.000
36A707LEU 0-0.030-0.0132.429-1.0290.4921.419-0.547-2.3920.001
37A708GLY 00.0420.0142.459-3.101-0.4812.393-1.956-3.0570.003
38A709GLU -1-0.706-0.8133.2251.6891.0500.0901.274-0.7240.001
39A710ARG 10.7630.8546.385-0.150-0.1500.0000.0000.0000.000
40A711GLN 00.023-0.0062.198-0.943-1.9177.143-2.013-4.1570.008
41A712LEU 00.0190.0285.7350.1820.1820.0000.0000.0000.000
42A713VAL 0-0.004-0.0068.222-0.244-0.2440.0000.0000.0000.000
43A714HIS 10.8110.9109.174-1.794-1.7940.0000.0000.0000.000
44A715VAL 00.0310.0158.820-0.071-0.0710.0000.0000.0000.000
45A716VAL 0-0.012-0.00310.908-0.218-0.2180.0000.0000.0000.000
46A717LYS 10.8230.91113.087-0.996-0.9960.0000.0000.0000.000
47A718TRP 0-0.008-0.00612.112-0.046-0.0460.0000.0000.0000.000
48A719ALA 00.0300.01213.202-0.084-0.0840.0000.0000.0000.000
49A720LYS 10.8200.91915.321-0.646-0.6460.0000.0000.0000.000
50A721ALA 0-0.0300.00318.024-0.105-0.1050.0000.0000.0000.000
51A722LEU 00.0210.03516.066-0.007-0.0070.0000.0000.0000.000
52A723PRO 00.0160.01519.515-0.109-0.1090.0000.0000.0000.000
53A724GLY 00.0650.04522.1500.0210.0210.0000.0000.0000.000
54A725PHE 00.0220.02213.658-0.056-0.0560.0000.0000.0000.000
55A726ARG 10.8330.90019.100-0.539-0.5390.0000.0000.0000.000
56A727ASN 00.0130.01221.204-0.022-0.0220.0000.0000.0000.000
57A728LEU 00.0210.03316.345-0.046-0.0460.0000.0000.0000.000
58A729HIS 10.8810.96119.002-0.063-0.0630.0000.0000.0000.000
59A730VAL 00.0330.02717.3900.0150.0150.0000.0000.0000.000
60A731ASP -1-0.729-0.85015.438-0.056-0.0560.0000.0000.0000.000
61A732ASP -1-0.752-0.84614.0950.0420.0420.0000.0000.0000.000
62A733GLN 00.0200.02613.420-0.006-0.0060.0000.0000.0000.000
63A734MET 0-0.0020.01611.6380.0640.0640.0000.0000.0000.000
64A735ALA 00.0130.0189.5080.0070.0070.0000.0000.0000.000
65A736VAL 0-0.0050.0028.5640.0040.0040.0000.0000.0000.000
66A737ILE 00.0100.0227.9590.1240.1240.0000.0000.0000.000
67A738GLN 00.0190.0175.1140.0910.0910.0000.0000.0000.000
68A739TYR 0-0.001-0.0073.7570.2630.4530.003-0.053-0.1400.000
69A740SER 0-0.003-0.0075.969-0.111-0.1110.0000.0000.0000.000
70A741TRP 00.0130.0083.290-2.516-0.0770.394-0.567-2.2650.004
71A742MET 0-0.0170.0022.265-4.008-0.3265.871-2.113-7.4400.006
72A743GLY 00.012-0.0063.4572.9173.2220.028-0.004-0.328-0.001
73A744LEU 0-0.016-0.0106.3790.9350.9350.0000.0000.0000.000
74A745MET 0-0.0340.0152.315-5.334-3.72311.539-2.568-10.5820.016
75A746VAL 00.0050.0102.6411.1894.0961.569-1.503-2.9730.009
76A747PHE 00.000-0.0123.657-0.620-0.3110.033-0.093-0.2490.001
77A748ALA 00.0280.0124.966-0.821-0.786-0.001-0.006-0.0280.000
78A749MET 0-0.0220.0102.513-5.731-3.5372.876-1.443-3.6270.013
79A750GLY 00.0450.0284.417-2.867-2.6900.003-0.048-0.1320.000
80A751TRP 00.0350.0137.400-1.056-1.0560.0000.0000.0000.000
81A752ARG 10.8100.9142.317-16.814-17.5302.867-0.641-1.5100.008
82A753SER 0-0.003-0.0247.076-1.096-1.0960.0000.0000.0000.000
83A754PHE 0-0.0380.0099.652-0.724-0.7240.0000.0000.0000.000
84A755THR 0-0.016-0.01811.593-0.417-0.4170.0000.0000.0000.000
85A756ASN 00.0150.03910.6420.0740.0740.0000.0000.0000.000
86A757VAL 00.0220.03411.792-0.314-0.3140.0000.0000.0000.000
87A758ASN 00.0380.05114.512-0.198-0.1980.0000.0000.0000.000
88A759SER 00.0490.00811.833-0.064-0.0640.0000.0000.0000.000
89A760ARG 10.7840.91512.895-0.860-0.8600.0000.0000.0000.000
90A761MET 0-0.040-0.00511.870-0.353-0.3530.0000.0000.0000.000
91A762LEU 00.0050.0086.1960.2430.2430.0000.0000.0000.000
92A763TYR 00.0330.0107.224-0.995-0.9950.0000.0000.0000.000
93A764PHE 00.0170.0052.622-2.0511.9002.691-1.660-4.9820.015
94A765ALA 00.0330.0254.2471.6321.9830.003-0.047-0.3070.000
95A766PRO 00.0200.0317.079-0.388-0.3880.0000.0000.0000.000
96A767ASP -1-0.694-0.8099.4080.0300.0300.0000.0000.0000.000
97A768LEU 0-0.039-0.0225.350-0.598-0.5980.0000.0000.0000.000
98A769VAL 00.0130.0167.9970.7180.7180.0000.0000.0000.000
99A770PHE 00.032-0.0047.196-0.482-0.4820.0000.0000.0000.000
100A771ASN 00.0270.01310.5120.2470.2470.0000.0000.0000.000
101A772GLU -1-0.741-0.82412.8490.3420.3420.0000.0000.0000.000
102A773TYR 00.0000.00614.446-0.168-0.1680.0000.0000.0000.000
103A774ARG 10.7950.89311.513-0.015-0.0150.0000.0000.0000.000
104A775MET 0-0.0240.0019.158-0.384-0.3840.0000.0000.0000.000
105A776HIS 10.8330.92410.9120.4850.4850.0000.0000.0000.000
106A777LYS 10.8400.94712.3690.9240.9240.0000.0000.0000.000
107A778SER 00.011-0.0126.844-0.216-0.2160.0000.0000.0000.000
108A779ARG 10.7770.8777.5251.5431.5430.0000.0000.0000.000
109A780MET 00.0460.0373.968-1.316-0.8830.004-0.048-0.3890.000
110A781TYR 00.0100.0058.5720.7810.7810.0000.0000.0000.000
111A782SER 00.002-0.00210.7820.2910.2910.0000.0000.0000.000
112A783GLN 00.0450.0136.6040.3540.3540.0000.0000.0000.000
113A784CYS 0-0.040-0.0226.7880.8830.8830.0000.0000.0000.000
114A785VAL 00.0010.0107.7360.4380.4380.0000.0000.0000.000
115A786ARG 10.7630.8759.154-0.411-0.4110.0000.0000.0000.000
116A787MET 00.0290.0253.376-0.6630.8690.590-0.775-1.3480.008
117A788ARG 10.8580.9127.549-0.830-0.8300.0000.0000.0000.000
118A789HIS 10.7910.91210.093-1.231-1.2310.0000.0000.0000.000
119A790LEU 0-0.026-0.0138.115-0.096-0.0960.0000.0000.0000.000
120A791SER 00.021-0.0238.9700.1530.1530.0000.0000.0000.000
121A792GLN 0-0.0070.01510.647-0.356-0.3560.0000.0000.0000.000
122A793GLU -1-0.698-0.80513.7720.9750.9750.0000.0000.0000.000
123A794PHE 00.0040.0089.420-0.216-0.2160.0000.0000.0000.000
124A795GLY 00.0310.02814.856-0.142-0.1420.0000.0000.0000.000
125A796TRP 0-0.057-0.02616.470-0.115-0.1150.0000.0000.0000.000
126A797LEU 0-0.0070.01017.393-0.142-0.1420.0000.0000.0000.000
127A798GLN 00.0080.03519.843-0.068-0.0680.0000.0000.0000.000
128A799ILE 0-0.0230.01715.712-0.061-0.0610.0000.0000.0000.000
129A800THR 00.005-0.00317.9180.0640.0640.0000.0000.0000.000
130A801PRO 00.0190.00615.9630.1170.1170.0000.0000.0000.000
131A802GLN 00.0460.03416.4500.1370.1370.0000.0000.0000.000
132A803GLU -1-0.703-0.80218.6251.1541.1540.0000.0000.0000.000
133A804PHE 00.0060.0069.204-0.026-0.0260.0000.0000.0000.000
134A805LEU 00.0010.01213.5340.1490.1490.0000.0000.0000.000
135A806CYS 00.0210.01415.206-0.031-0.0310.0000.0000.0000.000
136A807MET 0-0.032-0.00214.527-0.096-0.0960.0000.0000.0000.000
137A808LYS 10.8060.8788.888-3.315-3.3150.0000.0000.0000.000
138A809ALA 00.003-0.00312.778-0.029-0.0290.0000.0000.0000.000
139A810LEU 00.0080.00315.406-0.159-0.1590.0000.0000.0000.000
140A811LEU 0-0.0350.0149.308-0.154-0.1540.0000.0000.0000.000
141A812LEU 00.0040.03110.903-0.141-0.1410.0000.0000.0000.000
142A813PHE 00.0000.00612.164-0.213-0.2130.0000.0000.0000.000
143A814SER 00.016-0.00212.752-0.089-0.0890.0000.0000.0000.000
144A815ILE 0-0.032-0.0077.995-0.045-0.0450.0000.0000.0000.000
145A816ILE 00.0310.03911.1630.0050.0050.0000.0000.0000.000
146A817PRO 00.0570.02912.829-0.046-0.0460.0000.0000.0000.000
147A818VAL 00.0200.02514.2380.0780.0780.0000.0000.0000.000
148A819ASP -1-0.688-0.75617.262-0.168-0.1680.0000.0000.0000.000
149A820GLY 00.0510.04517.6840.0180.0180.0000.0000.0000.000
150A821LEU 0-0.006-0.00113.677-0.056-0.0560.0000.0000.0000.000
151A822LYS 10.8680.94017.5010.1250.1250.0000.0000.0000.000
152A823ASN 0-0.0140.00619.962-0.007-0.0070.0000.0000.0000.000
153A824GLN 00.0170.01218.3030.0130.0130.0000.0000.0000.000
154A825LYS 10.8020.91020.906-0.090-0.0900.0000.0000.0000.000
155A826PHE 00.0270.01622.1180.0300.0300.0000.0000.0000.000
156A827PHE 00.0290.02214.5420.0470.0470.0000.0000.0000.000
157A828ASP -1-0.666-0.76919.8440.3150.3150.0000.0000.0000.000
158A829GLU -1-0.704-0.75522.2430.4220.4220.0000.0000.0000.000
159A830LEU 0-0.0310.00618.6140.0280.0280.0000.0000.0000.000
160A831ARG 10.8300.89016.792-0.620-0.6200.0000.0000.0000.000
161A832MET 0-0.0530.01020.6240.0390.0390.0000.0000.0000.000
162A833ASN 00.0270.01724.2820.0130.0130.0000.0000.0000.000
163A834TYR 00.004-0.02219.2270.0690.0690.0000.0000.0000.000
164A835ILE 0-0.0130.00921.2380.0940.0940.0000.0000.0000.000
165A836LYS 10.7950.90222.860-0.467-0.4670.0000.0000.0000.000
166A837GLU -1-0.682-0.79623.1250.7120.7120.0000.0000.0000.000
167A838LEU 00.0190.02319.1050.0340.0340.0000.0000.0000.000
168A839ASP -1-0.684-0.80522.5290.6040.6040.0000.0000.0000.000
169A840ARG 10.7770.87625.831-0.648-0.6480.0000.0000.0000.000
170A841ILE 0-0.012-0.00221.356-0.018-0.0180.0000.0000.0000.000
171A842ILE 0-0.018-0.00822.571-0.002-0.0020.0000.0000.0000.000
172A843ALA 00.0080.01826.023-0.043-0.0430.0000.0000.0000.000
173A844CYS 0-0.042-0.01326.737-0.007-0.0070.0000.0000.0000.000
174A845LYS 10.8170.90325.433-0.829-0.8290.0000.0000.0000.000
175A846ARG 10.8070.89423.208-0.915-0.9150.0000.0000.0000.000
176A847LYS 10.8300.93930.843-0.472-0.4720.0000.0000.0000.000
177A848ASN 00.022-0.00532.5670.0330.0330.0000.0000.0000.000
178A849PRO 0-0.0580.00932.626-0.025-0.0250.0000.0000.0000.000
179A850THR 00.0530.00332.8510.0260.0260.0000.0000.0000.000
180A851SER 0-0.025-0.01229.5600.0040.0040.0000.0000.0000.000
181A852CYS 0-0.0270.02428.6260.0410.0410.0000.0000.0000.000
182A853SER 0-0.004-0.01127.7580.0290.0290.0000.0000.0000.000
183A854ARG 10.8470.90226.521-0.588-0.5880.0000.0000.0000.000
184A855ARG 10.7550.86921.532-1.008-1.0080.0000.0000.0000.000
185A856PHE 00.0280.01022.8700.0850.0850.0000.0000.0000.000
186A857TYR 0-0.028-0.00322.4940.0390.0390.0000.0000.0000.000
187A858GLN 0-0.009-0.01721.3300.0360.0360.0000.0000.0000.000
188A859LEU 00.0220.01418.4130.1140.1140.0000.0000.0000.000
189A860THR 00.0320.01017.3880.0940.0940.0000.0000.0000.000
190A861LYS 10.7540.89117.838-0.591-0.5910.0000.0000.0000.000
191A862LEU 00.0470.02712.9800.0020.0020.0000.0000.0000.000
192A863LEU 00.0360.03613.1990.1760.1760.0000.0000.0000.000
193A864ASP -1-0.696-0.81013.0910.7860.7860.0000.0000.0000.000
194A865SER 0-0.093-0.03613.236-0.038-0.0380.0000.0000.0000.000
195A866VAL 00.0380.0307.6860.1020.1020.0000.0000.0000.000
196A867GLN 00.0250.0168.844-0.055-0.0550.0000.0000.0000.000
197A868PRO 0-0.032-0.01010.316-0.217-0.2170.0000.0000.0000.000
198A869ILE 00.0060.0126.153-0.370-0.3700.0000.0000.0000.000
199A870ALA 00.0300.0176.2850.0530.0530.0000.0000.0000.000
200A871ARG 10.8330.9106.3630.0800.0800.0000.0000.0000.000
201A872GLU -1-0.748-0.8188.790-0.512-0.5120.0000.0000.0000.000
202A873LEU 00.0190.0082.837-2.217-0.8120.250-0.451-1.2040.003
203A874HIS 00.0130.0223.298-4.585-2.4590.333-0.745-1.714-0.001
204A875GLN 00.0380.0266.041-1.457-1.4570.0000.0000.0000.000
205A876PHE 0-0.0030.0073.244-0.724-0.0830.037-0.085-0.5930.000
206A877THR 00.027-0.0282.227-7.294-5.7345.127-1.765-4.922-0.017
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