FMO DATABASE

FMODB ID: YV6N2

Calculation Name: 2AAK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AAK

Chain ID: A

ChEMBL ID:

UniProt ID: P25865

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1439919.851491
FMO2-HF: Nuclear repulsion	1379217.454253
FMO2-HF: Total energy	-60702.397238
FMO2-MP2: Total energy	-60877.258585

3D Structure

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:1:MET)

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

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.
-9.751	-4.357	3.814	-2.942	-6.265	0

Interaction energy analysis for fragmet #1(A:1:MET)

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 : 0.036

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	3	THR	0	0.012	0.034	3.325	-4.266	0.022	0.480	-1.691	-3.077	-0.003
4	A	4	PRO	0	0.035	0.003	4.753	-0.802	-0.738	0.003	-0.004	-0.063	0.000
5	A	5	ALA	0	0.090	0.058	7.475	-0.162	-0.162	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.884	0.886	2.095	-2.618	-1.620	3.332	-1.245	-3.085	0.003
7	A	7	LYS	1	0.961	0.991	7.094	-0.888	-0.888	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.754	0.887	8.741	-0.294	-0.294	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.048	0.014	8.945	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	10	MET	0	0.022	0.019	8.045	-0.128	-0.128	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.876	0.948	11.483	-0.099	-0.099	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.753	-0.883	14.273	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.018	0.022	13.832	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.949	0.961	11.676	0.198	0.198	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.807	0.853	16.709	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.008	0.035	19.355	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.035	-0.029	18.095	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.082	-0.040	19.880	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.952	-0.961	22.596	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.015	0.015	24.891	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.013	0.000	25.766	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.054	0.017	28.937	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.035	0.018	31.310	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.026	-0.007	25.117	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.008	0.011	24.515	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.024	-0.011	20.956	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.012	-0.009	17.564	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.006	0.013	12.533	0.014	0.014	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.041	0.013	13.808	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.895	-0.933	12.420	-0.515	-0.515	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.053	-0.035	11.218	-0.068	-0.068	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.041	-0.048	9.053	-0.165	-0.165	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.052	0.030	6.479	0.115	0.115	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.023	-0.004	7.750	0.173	0.173	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.070	-0.020	10.502	0.062	0.062	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.002	-0.009	12.464	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.044	-0.029	16.368	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.007	-0.002	20.006	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.038	-0.027	22.765	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.005	0.004	26.462	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.001	0.003	29.120	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.026	-0.012	32.661	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.030	-0.030	34.781	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.874	-0.938	36.833	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.980	-0.982	40.148	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.025	0.017	39.718	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.044	-0.024	42.125	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.002	-0.017	36.296	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.891	-0.923	38.147	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.106	0.053	38.302	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.036	0.019	36.066	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.001	0.001	31.688	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.003	-0.009	30.410	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.981	1.000	25.124	0.131	0.131	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.032	0.013	23.865	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.010	0.003	20.017	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.013	0.002	17.787	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.017	0.021	14.889	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.020	0.007	11.784	0.042	0.042	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.051	0.018	11.086	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.820	-0.913	4.961	-0.496	-0.452	-0.001	-0.002	-0.040	0.000
62	A	62	ASP	-1	-0.806	-0.886	8.777	0.226	0.226	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.036	0.013	11.269	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.019	-0.033	11.646	0.084	0.084	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.016	-0.030	14.564	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.825	0.903	15.661	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.029	0.024	16.037	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.025	-0.013	16.286	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.003	-0.005	17.473	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.012	-0.013	19.599	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.872	0.925	21.965	0.127	0.127	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.025	0.005	24.627	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.051	-0.021	24.101	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.022	0.016	27.209	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.951	0.971	30.715	0.067	0.067	0.000	0.000	0.000	0.000
76	A	76	MET	0	0.025	0.030	31.842	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.032	-0.041	34.851	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.027	0.016	35.223	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.013	0.005	36.765	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.002	-0.001	33.571	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.006	0.014	30.690	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.020	0.017	30.227	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.003	-0.012	32.598	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.842	-0.893	27.638	-0.095	-0.095	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.028	0.030	28.625	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.057	-0.048	26.633	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.030	-0.006	26.175	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	CYS	0	-0.031	0.023	27.952	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.010	-0.001	26.760	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.799	-0.906	28.213	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.006	-0.007	25.116	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.018	-0.022	22.633	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.064	-0.028	23.630	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.015	-0.013	25.418	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.049	-0.027	27.564	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.008	0.008	17.984	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.021	0.008	23.118	0.012	0.012	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.005	-0.007	18.172	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.032	-0.023	19.255	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.001	0.014	21.705	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.810	-0.874	19.072	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.031	-0.001	16.607	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.070	0.036	19.710	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.000	0.015	22.984	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.024	-0.005	19.783	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.001	-0.008	21.689	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.033	0.011	25.338	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.031	-0.028	27.285	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.019	-0.002	24.965	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.026	-0.013	29.091	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.023	-0.021	31.371	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.011	0.008	31.204	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.033	-0.006	32.457	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.036	-0.035	35.199	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.945	-0.953	37.177	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.027	-0.005	36.999	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.000	-0.003	35.100	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.035	0.007	38.499	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.028	-0.014	39.729	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.010	-0.013	35.234	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.026	-0.018	36.486	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.025	0.040	33.785	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.030	-0.008	35.753	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.047	0.000	38.187	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.837	-0.893	41.650	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.003	-0.011	39.910	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.002	-0.002	40.965	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.931	0.969	42.553	0.029	0.029	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.026	-0.005	45.118	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.003	-0.003	42.890	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.043	-0.025	45.206	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.935	-0.946	47.611	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.018	-0.036	50.145	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.990	0.987	44.861	0.026	0.026	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.950	0.978	48.233	0.026	0.026	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.890	-0.934	49.169	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.020	0.016	39.768	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.057	0.009	44.273	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.873	0.955	45.017	0.039	0.039	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.875	0.907	42.990	0.043	0.043	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.020	0.002	39.646	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.835	0.883	40.466	0.043	0.043	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.859	-0.918	41.951	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.077	-0.035	36.559	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.012	-0.002	36.898	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.875	-0.931	38.096	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.061	-0.038	36.818	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.105	-0.049	33.521	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	TRP	0	-0.036	-0.034	33.874	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.064	-0.013	33.565	-0.003	-0.003	0.000	0.000	0.000	0.000

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