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: J22N9

Calculation Name: 4Z32-A-Xray372

Preferred Name: Tyrosine-protein kinase JAK2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z32

Chain ID: A

ChEMBL ID: CHEMBL2971

UniProt ID: O60674

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptAll
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water No
Procedure Auto-FMO protocol ver. 2.20220422
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 445
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -8501457.945379
FMO2-HF: Nuclear repulsion 8318429.054012
FMO2-HF: Total energy -183028.891367
FMO2-MP2: Total energy -183558.10679


3D Structure
Snapshot
 
Ligand structure

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.
N/AN/AN/AN/AN/AN/A


Interactive mode: IFIE and PIEDA for fragment #1(A:37:PRO)


Summations of interaction energy for fragment #1(A:37:PRO)
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.
-13.113-5.64411.564-7.041-11.995-0.052
Interaction energy analysis for fragmet #1(A:37:PRO)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.071 / q_NPA : -0.018
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].
3A39LEU00.0380.0253.869-1.0540.941-0.023-1.068-0.9040.002
4A40GLN0-0.022-0.0156.9870.2710.2710.0000.0000.0000.000
5A41VAL00.009-0.0179.903-0.066-0.0660.0000.0000.0000.000
6A42TYR0-0.017-0.00413.360-0.020-0.0200.0000.0000.0000.000
7A43LEU0-0.012-0.01316.363-0.051-0.0510.0000.0000.0000.000
8A44TYR00.017-0.00219.5990.0090.0090.0000.0000.0000.000
9A45HIS0-0.109-0.06922.812-0.011-0.0110.0000.0000.0000.000
10A46SER00.0220.01221.591-0.014-0.0140.0000.0000.0000.000
11A47LEU0-0.003-0.01723.521-0.002-0.0020.0000.0000.0000.000
12A48GLY0-0.044-0.01322.940-0.003-0.0030.0000.0000.0000.000
13A49LYS10.9310.95818.462-0.257-0.2570.0000.0000.0000.000
14A50SER0-0.085-0.02224.888-0.004-0.0040.0000.0000.0000.000
15A51GLU-1-0.888-0.95223.9770.1830.1830.0000.0000.0000.000
16A52ALA0-0.031-0.00821.735-0.009-0.0090.0000.0000.0000.000
17A53ASP-1-0.832-0.90717.8330.2850.2850.0000.0000.0000.000
18A54TYR0-0.072-0.07213.2540.0120.0120.0000.0000.0000.000
19A55LEU0-0.0040.01814.1390.0210.0210.0000.0000.0000.000
20A56THR0-0.017-0.0178.3550.1310.1310.0000.0000.0000.000
21A57PHE00.0020.0018.673-0.018-0.0180.0000.0000.0000.000
22A58PRO00.0270.0205.1820.0300.0300.0000.0000.0000.000
23A59SER0-0.009-0.0202.258-1.308-0.4051.399-0.723-1.5800.000
24A60GLY00.0340.0193.3960.3890.5720.0400.046-0.269-0.001
25A61GLU-1-0.890-0.9436.655-0.524-0.5240.0000.0000.0000.000
26A62TYR0-0.037-0.0306.6060.1980.1980.0000.0000.0000.000
27A63VAL0-0.008-0.00711.6370.0350.0350.0000.0000.0000.000
28A64ALA0-0.017-0.01315.1390.0260.0260.0000.0000.0000.000
29A65GLU-1-0.819-0.91416.730-0.061-0.0610.0000.0000.0000.000
30A66GLU-1-0.826-0.91013.899-0.245-0.2450.0000.0000.0000.000
31A67ILE00.0550.02711.6900.0300.0300.0000.0000.0000.000
32A68CYS0-0.066-0.04015.8210.0460.0460.0000.0000.0000.000
33A69ILE0-0.028-0.00919.3280.0190.0190.0000.0000.0000.000
34A70ALA0-0.017-0.00316.4250.0130.0130.0000.0000.0000.000
35A71ALA00.0410.00917.7120.0220.0220.0000.0000.0000.000
36A72SER0-0.039-0.01719.2850.0110.0110.0000.0000.0000.000
37A73LYS10.8780.93420.8800.0630.0630.0000.0000.0000.000
38A74ALA00.0100.02419.6270.0040.0040.0000.0000.0000.000
39A75CYS0-0.049-0.02921.6590.0230.0230.0000.0000.0000.000
40A76GLY00.0230.01224.4800.0010.0010.0000.0000.0000.000
41A77ILE0-0.059-0.01725.583-0.005-0.0050.0000.0000.0000.000
42A78THR00.0480.02027.105-0.009-0.0090.0000.0000.0000.000
43A79PRO0-0.013-0.01627.9370.0020.0020.0000.0000.0000.000
44A80VAL0-0.054-0.02029.250-0.002-0.0020.0000.0000.0000.000
45A81TYR0-0.017-0.01730.444-0.001-0.0010.0000.0000.0000.000
46A82HIS0-0.017-0.00622.205-0.001-0.0010.0000.0000.0000.000
47A83ASN00.0400.00926.0740.0060.0060.0000.0000.0000.000
48A84MET00.0030.02828.204-0.001-0.0010.0000.0000.0000.000
49A85PHE0-0.033-0.02123.1510.0100.0100.0000.0000.0000.000
50A86ALA00.0120.01521.508-0.013-0.0130.0000.0000.0000.000
51A87LEU00.0190.01714.8300.0190.0190.0000.0000.0000.000
52A88MET0-0.0450.00517.724-0.010-0.0100.0000.0000.0000.000
53A89SER00.0760.03514.5570.0340.0340.0000.0000.0000.000
54A90GLU-1-0.849-0.90913.7430.5500.5500.0000.0000.0000.000
55A91THR0-0.043-0.02413.711-0.002-0.0020.0000.0000.0000.000
56A92GLU-1-0.848-0.91816.0060.0920.0920.0000.0000.0000.000
57A93ARG10.8030.87618.288-0.202-0.2020.0000.0000.0000.000
58A94ILE00.0090.01518.880-0.021-0.0210.0000.0000.0000.000
59A95TRP0-0.052-0.03718.6050.0140.0140.0000.0000.0000.000
60A96TYR0-0.009-0.01812.666-0.009-0.0090.0000.0000.0000.000
61A97PRO0-0.0060.01018.8690.0070.0070.0000.0000.0000.000
62A98PRO00.005-0.00919.455-0.009-0.0090.0000.0000.0000.000
63A99ASN0-0.003-0.02719.897-0.007-0.0070.0000.0000.0000.000
64A100HIS0-0.023-0.00612.868-0.018-0.0180.0000.0000.0000.000
65A101VAL00.0190.01412.4170.0120.0120.0000.0000.0000.000
66A102PHE0-0.064-0.0339.3020.0370.0370.0000.0000.0000.000
67A103HIS00.0350.0258.346-0.089-0.0890.0000.0000.0000.000
68A104ILE0-0.090-0.0232.361-0.530-0.1740.986-0.170-1.1720.000
69A105ASP-1-0.774-0.8753.373-3.119-2.1140.090-0.574-0.521-0.004
70A106GLU-1-0.885-0.9552.717-4.313-2.5480.692-1.096-1.361-0.014
71A107SER0-0.068-0.0431.739-3.475-2.3125.759-3.763-3.160-0.018
72A108THR0-0.053-0.0282.6894.7573.7321.1001.581-1.656-0.004
73A109ARG10.9330.9832.593-3.066-2.0271.522-1.267-1.295-0.013
74A110HIS0-0.0130.0084.540-1.002-0.917-0.001-0.007-0.0770.000
75A111ASN00.014-0.0037.2620.1750.1750.0000.0000.0000.000
76A112VAL00.0010.00210.585-0.100-0.1000.0000.0000.0000.000
77A113LEU0-0.009-0.00213.5200.0260.0260.0000.0000.0000.000
78A114TYR00.0680.04117.102-0.035-0.0350.0000.0000.0000.000
79A115ARG10.8260.90519.030-0.118-0.1180.0000.0000.0000.000
80A116ILE00.0010.00422.579-0.014-0.0140.0000.0000.0000.000
81A117ARG10.7310.84224.272-0.020-0.0200.0000.0000.0000.000
82A118PHE0-0.0450.00026.089-0.001-0.0010.0000.0000.0000.000
83A119TYR0-0.038-0.05730.1790.0020.0020.0000.0000.0000.000
84A120PHE00.0430.01133.032-0.003-0.0030.0000.0000.0000.000
85A121PRO0-0.0060.00436.8510.0010.0010.0000.0000.0000.000
86A122ARG00.009-0.00738.834-0.005-0.0050.0000.0000.0000.000
87A123TRP0-0.016-0.00236.583-0.003-0.0030.0000.0000.0000.000
88A124TYR0-0.092-0.05139.667-0.002-0.0020.0000.0000.0000.000
89A125CYS0-0.029-0.00842.062-0.001-0.0010.0000.0000.0000.000
90A126SER0-0.0030.00345.4700.0010.0010.0000.0000.0000.000
91A127GLY00.0690.02847.533-0.002-0.0020.0000.0000.0000.000
92A128SER0-0.003-0.01545.303-0.002-0.0020.0000.0000.0000.000
93A129ASN00.0310.00846.931-0.001-0.0010.0000.0000.0000.000
94A130ARG10.8770.97244.682-0.022-0.0220.0000.0000.0000.000
95A131ALA00.0130.00940.420-0.001-0.0010.0000.0000.0000.000
96A132TYR0-0.038-0.02340.9550.0010.0010.0000.0000.0000.000
97A133ARG10.8140.91132.724-0.011-0.0110.0000.0000.0000.000
98A134HIS00.0600.02440.3810.0000.0000.0000.0000.0000.000
99A135GLY0-0.045-0.03942.851-0.002-0.0020.0000.0000.0000.000
100A136ILE00.0050.00643.741-0.001-0.0010.0000.0000.0000.000
101A137SER0-0.045-0.02546.6190.0010.0010.0000.0000.0000.000
102A138ARG10.8950.92947.154-0.002-0.0020.0000.0000.0000.000
103A139GLY0-0.0280.00050.5030.0000.0000.0000.0000.0000.000
104A140ALA0-0.023-0.01148.9470.0010.0010.0000.0000.0000.000
105A141GLU-1-0.857-0.92045.7470.0120.0120.0000.0000.0000.000
106A142ALA0-0.020-0.01741.7400.0000.0000.0000.0000.0000.000
107A143PRO00.0170.01539.2350.0000.0000.0000.0000.0000.000
108A144LEU00.0430.00635.591-0.002-0.0020.0000.0000.0000.000
109A145LEU00.0020.00132.7830.0000.0000.0000.0000.0000.000
110A146ASP-1-0.782-0.89032.2430.0300.0300.0000.0000.0000.000
111A147ASP-1-0.790-0.89434.1300.0420.0420.0000.0000.0000.000
112A148PHE00.0110.02829.2710.0060.0060.0000.0000.0000.000
113A149VAL00.0190.00729.3310.0090.0090.0000.0000.0000.000
114A150MET0-0.0300.02430.4040.0050.0050.0000.0000.0000.000
115A151SER0-0.038-0.04230.8170.0050.0050.0000.0000.0000.000
116A152TYR00.013-0.01821.3330.0130.0130.0000.0000.0000.000
117A153LEU00.0070.01227.5480.0090.0090.0000.0000.0000.000
118A154PHE0-0.036-0.02129.7460.0060.0060.0000.0000.0000.000
119A155ALA00.0000.00526.6170.0050.0050.0000.0000.0000.000
120A156GLN00.0140.01024.6950.0110.0110.0000.0000.0000.000
121A157TRP0-0.006-0.01326.4890.0070.0070.0000.0000.0000.000
122A158ARG10.8860.93029.257-0.125-0.1250.0000.0000.0000.000
123A159HIS0-0.046-0.02922.7430.0180.0180.0000.0000.0000.000
124A160ASP-1-0.725-0.83724.7540.1590.1590.0000.0000.0000.000
125A161PHE00.0520.02527.451-0.002-0.0020.0000.0000.0000.000
126A162VAL0-0.028-0.00430.6880.0000.0000.0000.0000.0000.000
127A163HIS00.0350.00325.913-0.004-0.0040.0000.0000.0000.000
128A164GLY00.0100.01528.2260.0070.0070.0000.0000.0000.000
129A165TRP0-0.009-0.00120.493-0.008-0.0080.0000.0000.0000.000
130A166ILE00.0000.01527.023-0.004-0.0040.0000.0000.0000.000
131A167LYS10.8700.93428.665-0.129-0.1290.0000.0000.0000.000
132A168VAL00.0680.03332.852-0.006-0.0060.0000.0000.0000.000
133A169PRO00.0560.03636.4270.0030.0030.0000.0000.0000.000
134A170VAL00.0270.01438.8310.0000.0000.0000.0000.0000.000
135A171THR00.015-0.00941.297-0.003-0.0030.0000.0000.0000.000
136A172HIS00.0540.00344.4640.0040.0040.0000.0000.0000.000
137A173GLU-1-0.839-0.90946.4790.0460.0460.0000.0000.0000.000
138A174THR00.0240.00040.9030.0000.0000.0000.0000.0000.000
139A175GLN00.0240.02741.8280.0050.0050.0000.0000.0000.000
140A176GLU-1-0.782-0.85743.4480.0580.0580.0000.0000.0000.000
141A177GLU-1-0.794-0.87241.9030.0560.0560.0000.0000.0000.000
142A178CYS0-0.054-0.02439.0000.0040.0040.0000.0000.0000.000
143A179LEU0-0.056-0.02440.3710.0040.0040.0000.0000.0000.000
144A180GLY00.0430.02043.0070.0010.0010.0000.0000.0000.000
145A181MET0-0.0110.00136.178-0.001-0.0010.0000.0000.0000.000
146A182ALA00.0150.00238.6210.0030.0030.0000.0000.0000.000
147A183VAL0-0.041-0.02339.6620.0020.0020.0000.0000.0000.000
148A184LEU00.0080.00340.0900.0000.0000.0000.0000.0000.000
149A185ASP-1-0.739-0.85834.6050.1040.1040.0000.0000.0000.000
150A186MET0-0.0490.00837.5370.0010.0010.0000.0000.0000.000
151A187MET0-0.044-0.03039.699-0.001-0.0010.0000.0000.0000.000
152A188ARG10.7520.84732.772-0.104-0.1040.0000.0000.0000.000
153A189ILE00.0380.01934.6800.0010.0010.0000.0000.0000.000
154A190ALA0-0.044-0.01637.2360.0000.0000.0000.0000.0000.000
155A191LYS10.8020.88339.597-0.060-0.0600.0000.0000.0000.000
156A192GLU-1-0.741-0.84133.7990.0920.0920.0000.0000.0000.000
157A193ASN0-0.036-0.01034.3040.0070.0070.0000.0000.0000.000
158A194ASP-1-0.883-0.93438.1870.0630.0630.0000.0000.0000.000
159A195GLN0-0.0190.00639.747-0.004-0.0040.0000.0000.0000.000
160A196THR0-0.008-0.01142.951-0.003-0.0030.0000.0000.0000.000
161A197PRO00.012-0.01744.0250.0030.0030.0000.0000.0000.000
162A198LEU00.001-0.00844.8030.0030.0030.0000.0000.0000.000
163A199ALA00.0340.03044.8180.0010.0010.0000.0000.0000.000
164A200ILE00.0740.04638.2930.0030.0030.0000.0000.0000.000
165A201TYR0-0.025-0.03841.6660.0030.0030.0000.0000.0000.000
166A202ASN0-0.097-0.05843.7800.0010.0010.0000.0000.0000.000
167A203SER00.0000.01240.1800.0000.0000.0000.0000.0000.000
168A204ILE0-0.006-0.00336.2610.0060.0060.0000.0000.0000.000
169A205SER0-0.0090.00639.401-0.006-0.0060.0000.0000.0000.000
170A206TYR00.0910.03238.9450.0050.0050.0000.0000.0000.000
171A207LYS10.7990.89639.114-0.080-0.0800.0000.0000.0000.000
172A208THR0-0.025-0.01733.6090.0060.0060.0000.0000.0000.000
173A209PHE00.006-0.00734.0370.0060.0060.0000.0000.0000.000
174A210LEU0-0.0130.00535.924-0.005-0.0050.0000.0000.0000.000
175A211PRO00.0440.02933.4510.0060.0060.0000.0000.0000.000
176A212LYS10.8330.91527.280-0.184-0.1840.0000.0000.0000.000
177A213CYS0-0.0100.01533.911-0.001-0.0010.0000.0000.0000.000
178A214ILE00.0530.01636.623-0.004-0.0040.0000.0000.0000.000
179A215ARG10.9110.95234.441-0.122-0.1220.0000.0000.0000.000
180A216ALA0-0.0070.00537.663-0.002-0.0020.0000.0000.0000.000
181A217LYS10.9110.96639.552-0.065-0.0650.0000.0000.0000.000
182A218ILE0-0.039-0.01042.255-0.005-0.0050.0000.0000.0000.000
183A219GLN0-0.032-0.02939.933-0.003-0.0030.0000.0000.0000.000
184A220ASP-1-0.845-0.90643.5800.0730.0730.0000.0000.0000.000
185A221TYR0-0.074-0.04245.879-0.004-0.0040.0000.0000.0000.000
186A222HIS00.1340.05148.9090.0030.0030.0000.0000.0000.000
187A223ILE00.0390.01650.5900.0010.0010.0000.0000.0000.000
188A224LEU00.0690.02151.6490.0010.0010.0000.0000.0000.000
189A225THR0-0.021-0.00250.686-0.002-0.0020.0000.0000.0000.000
190A226ARG10.9030.96146.283-0.067-0.0670.0000.0000.0000.000
191A227LYS10.9210.96848.833-0.052-0.0520.0000.0000.0000.000
192A228ARG10.9560.96151.376-0.046-0.0460.0000.0000.0000.000
193A229ILE00.0170.01546.501-0.001-0.0010.0000.0000.0000.000
194A230ARG10.9750.99846.273-0.071-0.0710.0000.0000.0000.000
195A231TYR00.0440.01248.3450.0000.0000.0000.0000.0000.000
196A232ARG10.8120.86848.935-0.054-0.0540.0000.0000.0000.000
197A233PHE00.0280.01842.057-0.001-0.0010.0000.0000.0000.000
198A234ARG10.9010.94747.900-0.055-0.0550.0000.0000.0000.000
199A235ARG10.9090.96949.470-0.045-0.0450.0000.0000.0000.000
200A236PHE00.0460.02247.565-0.001-0.0010.0000.0000.0000.000
201A237ILE00.0290.01244.099-0.001-0.0010.0000.0000.0000.000
202A238GLN00.0160.01048.1730.0010.0010.0000.0000.0000.000
203A239GLN0-0.019-0.00151.6910.0000.0000.0000.0000.0000.000
204A240PHE00.0240.01447.983-0.002-0.0020.0000.0000.0000.000
205A241SER0-0.025-0.01649.0050.0000.0000.0000.0000.0000.000
206A242GLN00.0210.01250.089-0.001-0.0010.0000.0000.0000.000
207A243CYS0-0.079-0.02747.291-0.001-0.0010.0000.0000.0000.000
208A244LYS11.0461.00048.054-0.033-0.0330.0000.0000.0000.000
209A245ALA0-0.0180.01545.0840.0000.0000.0000.0000.0000.000
210A246THR00.0770.01941.5330.0030.0030.0000.0000.0000.000
211A247ALA00.0660.02237.3420.0000.0000.0000.0000.0000.000
212A248ARG10.8480.88435.551-0.048-0.0480.0000.0000.0000.000
213A249ASN00.0320.03138.5770.0000.0000.0000.0000.0000.000
214A250LEU0-0.0030.00539.920-0.001-0.0010.0000.0000.0000.000
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