FMO DATABASE

FMODB ID: ZL25N

Calculation Name: 2V8Q-A-Xray547

Preferred Name: AMP-activated protein kinase, beta-2 subunit

Target Type: SINGLE PROTEIN

Ligand Name: adenosine monophosphate

Ligand 3-letter code: AMP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2V8Q

Chain ID: A

ChEMBL ID: CHEMBL2117

UniProt ID: O43741

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	102
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-790582.869563
FMO2-HF: Nuclear repulsion	747839.355671
FMO2-HF: Total energy	-42743.513892
FMO2-MP2: Total energy	-42865.701313

3D Structure Molmil

Snapshot

Ligand structure

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/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:393:SER)

Summations of interaction energy for fragment #1(A:393:SER)

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.
14.277	17.98	2.831	-2.521	-4.013	-0.021

Interaction energy analysis for fragmet #1(A:393:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.915

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 ES EX CT+mix DI(MP2)

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].
3	A	395	ALA	0	0.035	0.020	3.853	4.383	5.825	-0.017	-0.670	-0.755	-0.002
4	A	396	TRP	0	0.024	0.008	2.481	-6.761	-4.500	2.848	-1.851	-3.258	-0.019
5	A	397	HIS	0	0.026	0.017	6.248	5.821	5.821	0.000	0.000	0.000	0.000
6	A	398	LEU	0	0.025	0.025	9.864	-0.676	-0.676	0.000	0.000	0.000	0.000
7	A	399	GLY	0	0.009	0.007	12.613	0.818	0.818	0.000	0.000	0.000	0.000
8	A	400	ILE	0	0.004	0.012	13.205	-1.409	-1.409	0.000	0.000	0.000	0.000
9	A	401	ARG	1	0.891	0.932	12.429	21.957	21.957	0.000	0.000	0.000	0.000
10	A	402	SER	0	0.026	0.016	17.884	0.105	0.105	0.000	0.000	0.000	0.000
11	A	403	GLN	0	0.026	0.006	21.150	0.412	0.412	0.000	0.000	0.000	0.000
12	A	404	SER	0	-0.012	0.009	24.237	0.542	0.542	0.000	0.000	0.000	0.000
13	A	405	ARG	1	0.956	0.981	26.576	9.039	9.039	0.000	0.000	0.000	0.000
14	A	406	PRO	0	0.040	0.018	27.659	-0.060	-0.060	0.000	0.000	0.000	0.000
15	A	407	ASN	0	-0.011	-0.015	28.725	-0.147	-0.147	0.000	0.000	0.000	0.000
16	A	408	ASP	-1	-0.834	-0.921	29.884	-9.617	-9.617	0.000	0.000	0.000	0.000
17	A	409	ILE	0	-0.002	0.001	24.028	-0.112	-0.112	0.000	0.000	0.000	0.000
18	A	410	MET	0	-0.015	-0.002	25.077	-0.114	-0.114	0.000	0.000	0.000	0.000
19	A	411	ALA	0	0.018	0.015	28.803	0.113	0.113	0.000	0.000	0.000	0.000
20	A	412	GLU	-1	-0.766	-0.853	27.400	-10.410	-10.410	0.000	0.000	0.000	0.000
21	A	413	VAL	0	-0.018	-0.017	24.124	-0.115	-0.115	0.000	0.000	0.000	0.000
22	A	414	CYS	0	-0.072	-0.031	26.871	0.083	0.083	0.000	0.000	0.000	0.000
23	A	415	ARG	1	0.749	0.845	27.586	10.836	10.836	0.000	0.000	0.000	0.000
24	A	416	ALA	0	0.026	0.004	25.993	0.143	0.143	0.000	0.000	0.000	0.000
25	A	417	ILE	0	-0.016	-0.019	26.483	-0.080	-0.080	0.000	0.000	0.000	0.000
26	A	418	LYS	1	0.940	0.972	28.425	8.585	8.585	0.000	0.000	0.000	0.000
27	A	419	GLN	0	-0.050	-0.018	28.992	0.222	0.222	0.000	0.000	0.000	0.000
28	A	420	LEU	0	-0.034	-0.023	24.226	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	421	ASP	-1	-0.933	-0.943	28.757	-9.344	-9.344	0.000	0.000	0.000	0.000
30	A	422	TYR	0	-0.055	-0.027	23.432	-0.351	-0.351	0.000	0.000	0.000	0.000
31	A	423	GLU	-1	-0.863	-0.922	29.464	-9.074	-9.074	0.000	0.000	0.000	0.000
32	A	424	TRP	0	0.001	-0.026	29.591	-0.350	-0.350	0.000	0.000	0.000	0.000
33	A	425	LYS	1	0.931	0.964	30.829	9.083	9.083	0.000	0.000	0.000	0.000
34	A	426	VAL	0	0.028	0.017	30.959	-0.344	-0.344	0.000	0.000	0.000	0.000
35	A	427	VAL	0	-0.059	-0.020	30.683	0.244	0.244	0.000	0.000	0.000	0.000
36	A	428	ASN	0	0.013	0.001	29.847	0.469	0.469	0.000	0.000	0.000	0.000
37	A	429	PRO	0	0.003	-0.008	31.279	-0.212	-0.212	0.000	0.000	0.000	0.000
38	A	430	TYR	0	0.026	0.010	27.331	-0.068	-0.068	0.000	0.000	0.000	0.000
39	A	431	TYR	0	-0.005	0.008	25.325	-0.263	-0.263	0.000	0.000	0.000	0.000
40	A	432	LEU	0	0.044	0.024	26.553	0.508	0.508	0.000	0.000	0.000	0.000
41	A	433	ARG	1	0.908	0.957	26.224	9.817	9.817	0.000	0.000	0.000	0.000
42	A	434	VAL	0	0.020	0.004	24.578	0.446	0.446	0.000	0.000	0.000	0.000
43	A	435	ARG	1	0.847	0.917	26.550	9.187	9.187	0.000	0.000	0.000	0.000
44	A	436	ARG	1	0.932	0.969	22.415	12.723	12.723	0.000	0.000	0.000	0.000
45	A	437	LYS	1	0.939	0.986	27.626	8.844	8.844	0.000	0.000	0.000	0.000
46	A	438	ASN	0	-0.002	-0.018	24.632	0.188	0.188	0.000	0.000	0.000	0.000
47	A	439	PRO	0	0.011	-0.001	26.786	0.333	0.333	0.000	0.000	0.000	0.000
48	A	440	VAL	0	0.005	0.007	27.414	0.308	0.308	0.000	0.000	0.000	0.000
49	A	441	THR	0	-0.027	-0.022	26.835	0.194	0.194	0.000	0.000	0.000	0.000
50	A	442	SER	0	-0.049	-0.028	29.404	0.306	0.306	0.000	0.000	0.000	0.000
51	A	443	THR	0	0.035	0.017	26.578	0.299	0.299	0.000	0.000	0.000	0.000
52	A	444	PHE	0	-0.009	-0.018	28.787	0.049	0.049	0.000	0.000	0.000	0.000
53	A	445	SER	0	0.025	0.025	23.435	-0.226	-0.226	0.000	0.000	0.000	0.000
54	A	446	LYS	1	0.855	0.927	24.671	11.148	11.148	0.000	0.000	0.000	0.000
55	A	447	MET	0	0.005	0.007	20.673	-0.742	-0.742	0.000	0.000	0.000	0.000
56	A	448	SER	0	0.002	-0.009	22.286	0.774	0.774	0.000	0.000	0.000	0.000
57	A	449	LEU	0	0.010	0.014	21.461	-0.633	-0.633	0.000	0.000	0.000	0.000
58	A	450	GLN	0	-0.024	-0.019	21.813	0.954	0.954	0.000	0.000	0.000	0.000
59	A	451	LEU	0	-0.020	0.003	21.796	-0.602	-0.602	0.000	0.000	0.000	0.000
60	A	452	TYR	0	0.009	0.006	20.163	0.751	0.751	0.000	0.000	0.000	0.000
61	A	453	GLN	0	-0.039	-0.036	23.222	0.024	0.024	0.000	0.000	0.000	0.000
62	A	454	VAL	0	-0.062	-0.033	19.317	-0.171	-0.171	0.000	0.000	0.000	0.000
63	A	455	ASP	-1	-0.812	-0.867	21.992	-13.984	-13.984	0.000	0.000	0.000	0.000
64	A	456	SER	0	-0.018	-0.023	24.725	0.152	0.152	0.000	0.000	0.000	0.000
65	A	457	ARG	1	0.906	0.939	25.387	11.920	11.920	0.000	0.000	0.000	0.000
66	A	458	THR	0	-0.029	-0.019	20.113	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	459	TYR	0	0.038	0.017	22.523	0.232	0.232	0.000	0.000	0.000	0.000
68	A	460	LEU	0	-0.021	-0.011	15.788	-0.639	-0.639	0.000	0.000	0.000	0.000
69	A	461	LEU	0	-0.010	0.005	18.899	0.772	0.772	0.000	0.000	0.000	0.000
70	A	462	ASP	-1	-0.841	-0.944	17.096	-17.515	-17.515	0.000	0.000	0.000	0.000
71	A	463	PHE	0	0.009	-0.012	16.403	0.858	0.858	0.000	0.000	0.000	0.000
72	A	464	ARG	1	0.900	0.953	16.742	13.069	13.069	0.000	0.000	0.000	0.000
73	A	465	SER	0	0.052	0.041	18.243	0.556	0.556	0.000	0.000	0.000	0.000
74	A	466	ILE	0	-0.093	-0.051	20.086	0.177	0.177	0.000	0.000	0.000	0.000
75	A	467	ASP	-1	-0.846	-0.930	21.925	-13.374	-13.374	0.000	0.000	0.000	0.000
76	A	468	ASP	-1	-0.899	-0.957	24.248	-11.226	-11.226	0.000	0.000	0.000	0.000
77	A	469	GLU	-2	-1.890	-1.934	27.202	-19.578	-19.578	0.000	0.000	0.000	0.000
78	A	524	VAL	0	-0.012	-0.022	28.137	0.106	0.106	0.000	0.000	0.000	0.000
79	A	525	ALA	0	0.026	0.025	27.370	-0.383	-0.383	0.000	0.000	0.000	0.000
80	A	526	PRO	0	-0.005	-0.012	23.179	0.201	0.201	0.000	0.000	0.000	0.000
81	A	527	ARG	1	0.968	0.987	25.855	10.782	10.782	0.000	0.000	0.000	0.000
82	A	528	PRO	0	0.005	-0.002	25.156	-0.428	-0.428	0.000	0.000	0.000	0.000
83	A	529	GLY	0	0.030	0.027	23.932	0.343	0.343	0.000	0.000	0.000	0.000
84	A	530	SER	0	-0.034	-0.032	18.298	-0.272	-0.272	0.000	0.000	0.000	0.000
85	A	531	HIS	0	0.001	0.012	19.735	-1.025	-1.025	0.000	0.000	0.000	0.000
86	A	532	THR	0	0.021	0.003	14.275	0.163	0.163	0.000	0.000	0.000	0.000
87	A	533	ILE	0	0.017	0.011	14.063	-0.866	-0.866	0.000	0.000	0.000	0.000
88	A	534	GLU	-1	-0.744	-0.858	16.608	-12.759	-12.759	0.000	0.000	0.000	0.000
89	A	535	PHE	0	0.014	0.005	14.736	0.363	0.363	0.000	0.000	0.000	0.000
90	A	536	PHE	0	0.020	0.008	11.780	-0.348	-0.348	0.000	0.000	0.000	0.000
91	A	537	GLU	-1	-0.922	-0.960	15.432	-15.211	-15.211	0.000	0.000	0.000	0.000
92	A	538	MET	0	-0.072	-0.026	18.027	0.701	0.701	0.000	0.000	0.000	0.000
93	A	539	CYS	0	-0.039	-0.019	16.080	0.393	0.393	0.000	0.000	0.000	0.000
94	A	540	ALA	0	-0.009	-0.005	15.207	0.222	0.222	0.000	0.000	0.000	0.000
95	A	541	ASN	0	-0.024	-0.017	16.962	0.288	0.288	0.000	0.000	0.000	0.000
96	A	542	LEU	0	0.035	0.013	20.690	0.457	0.457	0.000	0.000	0.000	0.000
97	A	543	ILE	0	-0.034	-0.024	15.671	0.263	0.263	0.000	0.000	0.000	0.000
98	A	544	LYS	1	0.947	0.975	19.246	14.304	14.304	0.000	0.000	0.000	0.000
99	A	545	ILE	0	-0.015	-0.002	20.583	0.494	0.494	0.000	0.000	0.000	0.000
100	A	546	LEU	0	-0.055	-0.021	21.499	0.651	0.651	0.000	0.000	0.000	0.000
101	A	547	ALA	0	-0.045	-0.018	20.890	0.200	0.200	0.000	0.000	0.000	0.000
102	A	548	GLN	-1	-0.927	-0.936	17.596	-13.571	-13.571	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:393:SER)