Manual

About

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: R93K8

Calculation Name: 5CEN-A-Xray372

Preferred Name: Mitogen-activated protein kinase kinase kinase 12

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5CEN

Chain ID: A

ChEMBL ID: CHEMBL1908389

UniProt ID: Q12852

Base Structure: X-ray

Registration Date: 2023-09-20

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 OptHSide
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 281
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -4024150.137047
FMO2-HF: Nuclear repulsion 3912179.586777
FMO2-HF: Total energy -111970.550271
FMO2-MP2: Total energy -112296.216026


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:117:LEU)


Summations of interaction energy for fragment #1(A:117:LEU)
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.
-12.122-7.010.781-2.257-3.636-0.013
Interaction energy analysis for fragmet #1(A:117:LEU)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / 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].
3A119GLU-1-0.841-0.8953.303-2.869-0.4600.007-0.973-1.4430.001
4A120VAL00.008-0.0012.747-4.673-2.5490.773-1.234-1.663-0.014
5A121PRO00.0450.0323.5430.4370.7810.004-0.040-0.3080.000
6A122PHE00.074-0.0046.4310.1720.1720.0000.0000.0000.000
7A123GLU-1-0.911-0.9548.344-1.553-1.5530.0000.0000.0000.000
8A124GLU-1-0.879-0.9494.993-2.773-2.719-0.0010.000-0.0530.000
9A125ILE0-0.091-0.0429.4760.1300.1300.0000.0000.0000.000
10A126LEU0-0.008-0.00511.9070.0980.0980.0000.0000.0000.000
11A127ASP-1-0.833-0.90215.174-0.325-0.3250.0000.0000.0000.000
12A128LEU00.0080.00615.3600.0320.0320.0000.0000.0000.000
13A129GLN0-0.0110.00018.8530.0380.0380.0000.0000.0000.000
14A130TRP0-0.054-0.01621.9310.0070.0070.0000.0000.0000.000
15A131VAL0-0.003-0.01122.1540.0140.0140.0000.0000.0000.000
16A132GLY00.0740.04024.3420.0220.0220.0000.0000.0000.000
17A133SER0-0.095-0.03624.510-0.019-0.0190.0000.0000.0000.000
18A134GLY00.0940.04022.8760.0150.0150.0000.0000.0000.000
19A135ALA0-0.037-0.02223.891-0.006-0.0060.0000.0000.0000.000
20A136GLN0-0.015-0.01922.926-0.006-0.0060.0000.0000.0000.000
21A137GLY00.0180.00221.041-0.025-0.0250.0000.0000.0000.000
22A138ALA0-0.0260.01421.3660.0250.0250.0000.0000.0000.000
23A139VAL0-0.005-0.01819.622-0.037-0.0370.0000.0000.0000.000
24A140PHE0-0.020-0.00818.2510.0160.0160.0000.0000.0000.000
25A141LEU00.0400.03618.478-0.008-0.0080.0000.0000.0000.000
26A142GLY00.0480.01715.774-0.026-0.0260.0000.0000.0000.000
27A143ARG10.8170.89014.5870.4150.4150.0000.0000.0000.000
28A144PHE00.008-0.0055.235-0.050-0.0500.0000.0000.0000.000
29A145HIS10.8180.9054.2121.9532.068-0.001-0.006-0.1080.000
30A146GLY00.0090.00710.0170.1540.1540.0000.0000.0000.000
31A147GLU-1-0.796-0.85711.8770.2520.2520.0000.0000.0000.000
32A148GLU-1-0.911-0.95313.898-0.207-0.2070.0000.0000.0000.000
33A149VAL0-0.067-0.04211.3950.0430.0430.0000.0000.0000.000
34A150ALA00.0410.03014.856-0.021-0.0210.0000.0000.0000.000
35A151VAL00.013-0.00913.420-0.043-0.0430.0000.0000.0000.000
36A152LYS10.8190.89715.3240.1700.1700.0000.0000.0000.000
37A153LYS10.8400.92516.1310.3900.3900.0000.0000.0000.000
38A154VAL00.015-0.00215.9810.0540.0540.0000.0000.0000.000
39A155ARG10.7800.85418.6390.1470.1470.0000.0000.0000.000
40A156ASP-1-0.812-0.90617.883-0.242-0.2420.0000.0000.0000.000
41A157LEU00.0540.02312.131-0.013-0.0130.0000.0000.0000.000
42A158LYS10.8900.94814.8860.0590.0590.0000.0000.0000.000
43A159GLU-1-0.849-0.91117.405-0.123-0.1230.0000.0000.0000.000
44A160THR0-0.044-0.03912.165-0.017-0.0170.0000.0000.0000.000
45A161ASP-1-0.904-0.93212.735-0.043-0.0430.0000.0000.0000.000
46A162ILE00.0350.01112.0840.0670.0670.0000.0000.0000.000
47A163LYS10.8790.9369.0280.4010.4010.0000.0000.0000.000
48A164HIS00.0040.00811.7280.1500.1500.0000.0000.0000.000
49A165LEU00.0290.00914.1050.0190.0190.0000.0000.0000.000
50A166ARG10.9390.9954.733-3.099-3.033-0.001-0.004-0.0610.000
51A167LYS10.8910.91911.437-0.539-0.5390.0000.0000.0000.000
52A168LEU0-0.0040.01613.277-0.007-0.0070.0000.0000.0000.000
53A169LYS10.9200.96610.561-1.090-1.0900.0000.0000.0000.000
54A170HIS00.0640.03116.710-0.014-0.0140.0000.0000.0000.000
55A171PRO00.0260.00919.8000.0020.0020.0000.0000.0000.000
56A172ASN0-0.013-0.01121.590-0.010-0.0100.0000.0000.0000.000
57A173ILE0-0.048-0.01218.219-0.029-0.0290.0000.0000.0000.000
58A174ILE0-0.039-0.00316.6430.0330.0330.0000.0000.0000.000
59A175THR0-0.030-0.03512.0810.0830.0830.0000.0000.0000.000
60A176PHE0-0.022-0.02611.066-0.080-0.0800.0000.0000.0000.000
61A177LYS10.7460.8328.4520.0430.0430.0000.0000.0000.000
62A178GLY00.0090.0086.519-0.082-0.0820.0000.0000.0000.000
63A179VAL0-0.039-0.0146.8160.3720.3720.0000.0000.0000.000
64A180CYS0-0.0220.0197.098-0.489-0.4890.0000.0000.0000.000
65A181THR0-0.017-0.0507.6860.2190.2190.0000.0000.0000.000
66A182GLN00.0380.0238.3950.1090.1090.0000.0000.0000.000
67A183ALA0-0.0020.02411.1560.0560.0560.0000.0000.0000.000
68A184PRO00.014-0.00714.945-0.025-0.0250.0000.0000.0000.000
69A185CYS0-0.033-0.02913.3220.0920.0920.0000.0000.0000.000
70A186TYR00.0220.03113.022-0.048-0.0480.0000.0000.0000.000
71A187CYS0-0.001-0.00412.5010.0600.0600.0000.0000.0000.000
72A188ILE00.0110.00911.841-0.123-0.1230.0000.0000.0000.000
73A189LEU00.0200.0338.5870.0640.0640.0000.0000.0000.000
74A190MET0-0.032-0.01911.5940.1280.1280.0000.0000.0000.000
75A191GLU-1-0.723-0.83313.6550.1720.1720.0000.0000.0000.000
76A192PHE00.0270.01215.193-0.030-0.0300.0000.0000.0000.000
77A193CYS0-0.064-0.02518.2870.0420.0420.0000.0000.0000.000
78A194ALA00.0340.00121.752-0.012-0.0120.0000.0000.0000.000
79A195GLN0-0.076-0.05024.222-0.014-0.0140.0000.0000.0000.000
80A196GLY00.0120.03125.388-0.003-0.0030.0000.0000.0000.000
81A197GLN0-0.013-0.02726.3270.0250.0250.0000.0000.0000.000
82A198LEU00.0160.00427.8430.0010.0010.0000.0000.0000.000
83A199TYR0-0.026-0.01830.266-0.002-0.0020.0000.0000.0000.000
84A200GLU-1-0.846-0.93528.655-0.059-0.0590.0000.0000.0000.000
85A201VAL00.0120.01130.3670.0000.0000.0000.0000.0000.000
86A202LEU0-0.028-0.02333.1410.0010.0010.0000.0000.0000.000
87A203ARG10.8140.91735.6660.0070.0070.0000.0000.0000.000
88A204ALA0-0.0170.00635.378-0.002-0.0020.0000.0000.0000.000
89A205GLY0-0.0180.00037.3360.0000.0000.0000.0000.0000.000
90A206ARG10.7750.86032.029-0.021-0.0210.0000.0000.0000.000
91A207PRO0-0.004-0.01237.5500.0030.0030.0000.0000.0000.000
92A208VAL00.0160.01136.1900.0030.0030.0000.0000.0000.000
93A209THR00.0230.00638.3580.0010.0010.0000.0000.0000.000
94A210PRO00.0320.01238.8800.0030.0030.0000.0000.0000.000
95A211SER00.0320.00737.0380.0020.0020.0000.0000.0000.000
96A212LEU00.0360.03932.9410.0060.0060.0000.0000.0000.000
97A213LEU0-0.0160.00834.4530.0040.0040.0000.0000.0000.000
98A214VAL00.0040.01335.8220.0040.0040.0000.0000.0000.000
99A215ASP-1-0.885-0.93731.4760.0950.0950.0000.0000.0000.000
100A216TRP0-0.052-0.06029.9980.0050.0050.0000.0000.0000.000
101A217SER0-0.038-0.03331.0310.0070.0070.0000.0000.0000.000
102A218MET0-0.018-0.01332.4920.0050.0050.0000.0000.0000.000
103A219GLY00.0500.04128.5490.0130.0130.0000.0000.0000.000
104A220ILE0-0.015-0.01927.5490.0140.0140.0000.0000.0000.000
105A221ALA0-0.007-0.00728.2900.0090.0090.0000.0000.0000.000
106A222GLY00.0310.00828.2640.0070.0070.0000.0000.0000.000
107A223GLY00.0100.00024.3890.0180.0180.0000.0000.0000.000
108A224MET0-0.007-0.00324.5620.0140.0140.0000.0000.0000.000
109A225ASN0-0.026-0.01426.964-0.004-0.0040.0000.0000.0000.000
110A226TYR00.0220.01818.6910.0120.0120.0000.0000.0000.000
111A227LEU00.0230.00920.6870.0170.0170.0000.0000.0000.000
112A228HIS0-0.038-0.02923.7280.0040.0040.0000.0000.0000.000
113A229LEU0-0.054-0.02025.714-0.004-0.0040.0000.0000.0000.000
114A230HIS0-0.103-0.05220.4580.0390.0390.0000.0000.0000.000
115A231LYS10.8040.88622.880-0.141-0.1410.0000.0000.0000.000
116A232ILE0-0.0170.00920.263-0.011-0.0110.0000.0000.0000.000
117A233ILE0-0.051-0.02423.920-0.004-0.0040.0000.0000.0000.000
118A234HIS0-0.013-0.00523.864-0.002-0.0020.0000.0000.0000.000
119A235ARG10.8850.92725.622-0.075-0.0750.0000.0000.0000.000
120A236ASP-1-0.840-0.89826.751-0.020-0.0200.0000.0000.0000.000
121A237LEU00.0120.01027.658-0.003-0.0030.0000.0000.0000.000
122A238LYS10.8480.88228.9550.0140.0140.0000.0000.0000.000
123A239SER00.018-0.02229.4890.0000.0000.0000.0000.0000.000
124A240PRO0-0.005-0.01229.5430.0010.0010.0000.0000.0000.000
125A241ASN0-0.041-0.00425.342-0.016-0.0160.0000.0000.0000.000
126A242MET0-0.092-0.01924.7990.0210.0210.0000.0000.0000.000
127A243LEU00.0050.00221.034-0.015-0.0150.0000.0000.0000.000
128A244ILE00.0290.01724.9160.0210.0210.0000.0000.0000.000
129A245THR0-0.019-0.03821.501-0.019-0.0190.0000.0000.0000.000
130A246TYR00.0190.00623.694-0.003-0.0030.0000.0000.0000.000
131A247ASP-1-0.874-0.91324.1630.1000.1000.0000.0000.0000.000
132A248ASP-1-0.733-0.81326.9280.0440.0440.0000.0000.0000.000
133A249VAL00.0150.02823.8060.0080.0080.0000.0000.0000.000
134A250VAL0-0.023-0.00125.173-0.009-0.0090.0000.0000.0000.000
135A251LYS10.8430.91218.565-0.188-0.1880.0000.0000.0000.000
136A252ILE0-0.016-0.01722.619-0.025-0.0250.0000.0000.0000.000
137A253SER00.0620.01920.0040.0250.0250.0000.0000.0000.000
138A254ASP-1-0.832-0.88120.651-0.071-0.0710.0000.0000.0000.000
139A255PHE00.0410.00918.7940.0070.0070.0000.0000.0000.000
140A256GLY00.0460.03122.283-0.022-0.0220.0000.0000.0000.000
141A257THR0-0.035-0.02522.9750.0140.0140.0000.0000.0000.000
142A258SER0-0.069-0.08125.5840.0020.0020.0000.0000.0000.000
143A259LYS10.9060.97228.727-0.015-0.0150.0000.0000.0000.000
144A260GLU-1-0.854-0.88931.4750.0130.0130.0000.0000.0000.000
145A261LEU0-0.004-0.00430.8760.0000.0000.0000.0000.0000.000
146A262SER0-0.0020.00231.645-0.004-0.0040.0000.0000.0000.000
147A263ASP-1-0.816-0.87831.701-0.068-0.0680.0000.0000.0000.000
148A264LYS11.0060.97534.5390.0460.0460.0000.0000.0000.000
149A265SER00.0290.00733.4770.0060.0060.0000.0000.0000.000
150A266THR00.003-0.00631.0250.0000.0000.0000.0000.0000.000
151A267LYS10.8710.93933.1890.0330.0330.0000.0000.0000.000
152A268MET0-0.027-0.01736.4450.0050.0050.0000.0000.0000.000
153A269SER0-0.039-0.01832.5080.0010.0010.0000.0000.0000.000
154A270PHE00.024-0.01129.3460.0030.0030.0000.0000.0000.000
155A271ALA00.0060.00434.9920.0060.0060.0000.0000.0000.000
156A272GLY00.0160.01636.7770.0030.0030.0000.0000.0000.000
157A273THR0-0.032-0.02033.0230.0020.0020.0000.0000.0000.000
158A274VAL00.0300.00935.8310.0060.0060.0000.0000.0000.000
159A275ALA00.0050.01738.2080.0050.0050.0000.0000.0000.000
160A276TRP0-0.008-0.02334.2390.0010.0010.0000.0000.0000.000
161A277MET0-0.053-0.00732.1320.0070.0070.0000.0000.0000.000
162A278ALA00.0320.01536.4280.0000.0000.0000.0000.0000.000
163A279PRO00.0130.00538.361-0.003-0.0030.0000.0000.0000.000
164A280GLU-1-0.734-0.84937.2870.0390.0390.0000.0000.0000.000
165A281VAL0-0.048-0.02334.316-0.001-0.0010.0000.0000.0000.000
166A282ILE0-0.032-0.00437.067-0.005-0.0050.0000.0000.0000.000
167A283ARG10.7190.81739.943-0.025-0.0250.0000.0000.0000.000
168A284ASN0-0.076-0.03437.054-0.004-0.0040.0000.0000.0000.000
169A285GLU-1-0.790-0.85538.7020.0240.0240.0000.0000.0000.000
170A286PRO0-0.017-0.02235.5820.0010.0010.0000.0000.0000.000
171A287VAL00.0090.02131.4120.0020.0020.0000.0000.0000.000
172A288SER0-0.006-0.00632.8380.0070.0070.0000.0000.0000.000
173A289GLU-1-0.800-0.90830.1810.1170.1170.0000.0000.0000.000
174A290LYS10.8710.91831.441-0.082-0.0820.0000.0000.0000.000
175A291VAL00.0100.01331.559-0.004-0.0040.0000.0000.0000.000
176A292ASP-1-0.692-0.84128.5590.0810.0810.0000.0000.0000.000
177A293ILE0-0.047-0.01031.8690.0000.0000.0000.0000.0000.000
178A294TRP00.0110.02234.757-0.001-0.0010.0000.0000.0000.000
179A295SER0-0.034-0.03632.538-0.002-0.0020.0000.0000.0000.000
180A296PHE00.0260.00032.039-0.003-0.0030.0000.0000.0000.000
181A297GLY00.0320.01934.013-0.001-0.0010.0000.0000.0000.000
182A298VAL0-0.037-0.01336.520-0.003-0.0030.0000.0000.0000.000
183A299VAL00.0060.01032.005-0.003-0.0030.0000.0000.0000.000
184A300LEU00.0000.00235.297-0.001-0.0010.0000.0000.0000.000
185A301TRP00.056-0.00437.409-0.002-0.0020.0000.0000.0000.000
186A302GLU-1-0.789-0.87235.3720.0080.0080.0000.0000.0000.000
187A303LEU0-0.064-0.01833.676-0.002-0.0020.0000.0000.0000.000
188A304LEU0-0.021-0.00937.765-0.001-0.0010.0000.0000.0000.000
189A305THR00.014-0.00641.413-0.003-0.0030.0000.0000.0000.000
190A306GLY00.0260.02139.714-0.003-0.0030.0000.0000.0000.000
191A307GLU-1-0.866-0.93740.786-0.006-0.0060.0000.0000.0000.000
192A308ILE0-0.018-0.00839.1980.0020.0020.0000.0000.0000.000
193A309PRO0-0.014-0.01438.1100.0010.0010.0000.0000.0000.000
194A310TYR00.002-0.02241.354-0.002-0.0020.0000.0000.0000.000
195A311LYS10.8410.91643.4430.0140.0140.0000.0000.0000.000
196A312ASP-1-0.826-0.90144.200-0.017-0.0170.0000.0000.0000.000
197A313VAL0-0.0130.01645.6470.0000.0000.0000.0000.0000.000
198A314ASP-1-0.816-0.89945.232-0.019-0.0190.0000.0000.0000.000
199A315SER00.0440.01042.1900.0020.0020.0000.0000.0000.000
200A316SER0-0.057-0.04744.0640.0020.0020.0000.0000.0000.000
201A317ALA00.0050.01246.7760.0030.0030.0000.0000.0000.000
202A318ILE00.0170.01142.4160.0030.0030.0000.0000.0000.000
203A319ILE0-0.020-0.00941.7110.0030.0030.0000.0000.0000.000
204A320TRP00.0230.01344.3470.0020.0020.0000.0000.0000.000
205A321GLY00.0260.02047.8730.0020.0020.0000.0000.0000.000
206A322VAL0-0.014-0.02041.8430.0030.0030.0000.0000.0000.000
207A323GLY00.0340.02244.3280.0030.0030.0000.0000.0000.000
208A324SER0-0.033-0.01845.2320.0020.0020.0000.0000.0000.000
209A325ASN0-0.107-0.04645.6810.0030.0030.0000.0000.0000.000
210A326SER0-0.025-0.01947.4840.0020.0020.0000.0000.0000.000
211A327LEU0-0.0140.00146.550-0.002-0.0020.0000.0000.0000.000
212A328HIS0-0.019-0.01044.4940.0030.0030.0000.0000.0000.000
213A329LEU00.0190.02840.932-0.002-0.0020.0000.0000.0000.000
214A330PRO00.0030.02045.2110.0030.0030.0000.0000.0000.000
215A331VAL00.004-0.00146.0480.0010.0010.0000.0000.0000.000
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