FMO DATABASE

FMODB ID: VQ8K1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1443865.174586
FMO2-HF: Nuclear repulsion	1383162.398723
FMO2-HF: Total energy	-60702.775863
FMO2-MP2: Total energy	-60877.665013

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.
-11.917	-6.859	6.481	-4.327	-7.21	0.003

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 : 0.055 / q_NPA : 0.040

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	0.054	0.040	3.029	-3.918	0.517	1.179	-2.409	-3.205	-0.001
4	A	4	PRO	0	0.026	0.013	4.916	-0.832	-0.757	0.002	-0.025	-0.052	0.000
5	A	5	ALA	0	0.076	0.054	7.555	-0.165	-0.165	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.820	0.840	2.310	-5.595	-5.105	5.301	-1.888	-3.902	0.004
7	A	7	LYS	1	0.915	0.965	7.149	-0.954	-0.954	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.726	0.836	8.919	-0.375	-0.375	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.052	0.028	9.037	-0.093	-0.093	0.000	0.000	0.000	0.000
10	A	10	MET	0	0.013	0.002	7.681	-0.121	-0.121	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.871	0.949	11.104	-0.170	-0.170	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.748	-0.859	14.079	0.104	0.104	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.015	0.014	13.438	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.942	0.966	11.399	0.147	0.147	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.810	0.861	16.753	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.006	0.004	19.320	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.039	-0.027	18.172	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.089	-0.042	19.591	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.952	-0.965	22.578	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.010	0.017	24.792	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.006	-0.005	25.704	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.048	0.021	28.834	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.048	0.035	31.496	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.034	-0.010	25.239	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.005	0.003	24.313	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.020	-0.009	21.065	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.003	0.006	17.282	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.026	-0.003	12.473	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.033	0.011	13.602	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.892	-0.940	12.335	-0.397	-0.397	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.056	-0.029	10.855	-0.059	-0.059	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.047	-0.046	9.080	-0.144	-0.144	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.066	0.031	6.466	0.125	0.125	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.014	0.014	7.072	0.237	0.237	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.056	-0.020	9.864	0.037	0.037	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.029	0.007	12.135	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.050	-0.032	16.157	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.017	-0.002	19.891	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.041	-0.019	22.663	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.009	-0.001	26.440	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.006	0.000	29.108	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.019	-0.017	32.629	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.028	-0.013	34.626	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.870	-0.933	36.764	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.960	-0.968	40.085	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.032	-0.023	39.524	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.031	-0.029	41.532	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.014	-0.017	35.684	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.871	-0.909	37.873	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.109	0.047	37.790	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.025	0.011	36.095	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.015	-0.007	31.912	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.009	0.005	30.431	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.971	0.989	24.865	0.101	0.101	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.037	0.014	23.668	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.019	-0.003	19.626	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.009	-0.004	17.290	0.015	0.015	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.024	0.024	14.575	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.014	0.003	11.373	0.043	0.043	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.022	0.000	10.328	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.761	-0.868	4.808	-0.071	-0.013	-0.001	-0.005	-0.051	0.000
62	A	62	ASP	-1	-0.802	-0.877	8.523	0.391	0.391	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.033	0.000	11.414	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.028	-0.025	11.922	0.113	0.113	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.015	-0.034	14.591	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.804	0.895	15.812	-0.152	-0.152	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.043	0.035	16.572	0.020	0.020	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.032	-0.012	15.926	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.006	-0.003	17.199	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.021	-0.014	18.980	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.851	0.923	21.588	0.089	0.089	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.045	0.006	24.031	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.053	-0.031	23.807	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.016	0.023	27.042	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.940	0.965	30.474	0.049	0.049	0.000	0.000	0.000	0.000
76	A	76	MET	0	0.023	0.040	31.346	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.030	-0.045	34.397	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.036	0.008	34.851	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.007	0.001	36.296	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.001	-0.012	33.344	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.002	0.009	30.249	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.026	0.017	29.734	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.010	-0.019	31.997	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.839	-0.889	27.046	-0.064	-0.064	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.033	0.030	28.153	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.058	-0.048	26.150	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.025	-0.006	25.719	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	CYS	0	-0.056	-0.002	27.606	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.034	0.016	26.433	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.759	-0.879	27.680	0.020	0.020	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.023	0.009	25.603	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.033	-0.033	21.766	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.034	-0.017	23.408	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.063	-0.049	25.667	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.032	-0.013	27.467	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	TRP	0	-0.001	-0.002	18.082	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.028	0.011	23.017	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.009	-0.003	18.578	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.010	-0.007	19.439	0.018	0.018	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.006	0.014	21.697	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.800	-0.869	19.006	0.064	0.064	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.036	0.013	16.529	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.078	0.046	19.719	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.012	0.022	23.011	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.015	0.002	19.674	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.014	0.002	21.384	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.046	0.006	25.146	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.041	-0.022	27.235	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.033	-0.015	24.669	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.028	-0.027	28.787	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.017	-0.017	31.074	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.001	0.001	30.815	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.051	-0.007	32.082	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.028	-0.024	34.915	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.947	-0.952	36.783	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.025	-0.008	36.639	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.009	-0.001	35.089	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.017	0.007	38.271	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.008	39.122	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.027	-0.022	35.205	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.008	-0.006	36.333	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.003	0.027	33.333	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.029	-0.006	35.347	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.061	0.015	37.901	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.817	-0.871	41.504	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.024	0.007	39.447	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.011	-0.011	40.618	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.905	0.938	42.166	0.017	0.017	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.040	-0.005	44.523	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.049	0.015	42.139	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.041	-0.032	44.766	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.871	-0.902	47.500	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.026	-0.043	49.607	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.885	0.953	44.694	0.012	0.012	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.978	0.995	47.561	0.017	0.017	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.895	-0.938	48.613	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.037	0.027	39.263	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.044	0.002	43.820	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.807	0.882	44.590	0.028	0.028	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.839	0.880	42.161	0.029	0.029	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.018	-0.006	39.199	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.787	0.891	40.207	0.029	0.029	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.768	-0.845	41.498	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.072	-0.028	36.444	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.000	0.018	36.781	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.831	-0.896	37.795	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.076	-0.056	36.321	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.092	-0.062	33.438	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	TRP	0	-0.020	-0.022	33.662	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.084	-0.027	33.336	-0.002	-0.002	0.000	0.000	0.000	0.000

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