FMO DATABASE

FMODB ID: 5JZRZ

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	OptH
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	-1438971.540479
FMO2-HF: Nuclear repulsion	1378270.237576
FMO2-HF: Total energy	-60701.302904
FMO2-MP2: Total energy	-60876.264957

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.
7.087	-1.733	13.944	2.807	-7.931	0.008

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 : 0.042 / q_NPA : 0.020

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	0.001	0.045	1.889	6.221	-2.736	11.885	2.476	-5.404	0.003
4	A	4	PRO	0	0.043	0.004	3.133	0.653	0.012	0.064	0.854	-0.277	0.001
5	A	5	ALA	0	0.110	0.067	6.387	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.919	0.943	2.364	1.383	2.161	1.995	-0.523	-2.250	0.004
7	A	7	LYS	1	0.964	0.990	5.663	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.814	0.932	6.988	0.346	0.346	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.055	0.012	8.476	0.064	0.064	0.000	0.000	0.000	0.000
10	A	10	MET	0	0.017	0.022	7.516	0.032	0.032	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.881	0.948	10.321	0.196	0.196	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.796	-0.919	12.998	-0.224	-0.224	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.013	0.020	13.266	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.948	0.960	12.370	0.060	0.060	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.870	0.923	15.983	0.167	0.167	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.014	0.040	18.375	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.034	-0.032	17.862	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.089	-0.042	20.127	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.958	-0.961	22.696	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.037	0.002	24.174	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.021	0.007	24.325	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.061	0.017	27.602	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.026	0.016	30.184	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.011	0.000	23.902	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.016	0.007	23.419	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.025	-0.014	19.942	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.018	-0.015	16.649	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.008	0.014	11.954	0.014	0.014	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.043	0.011	13.813	0.036	0.036	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.900	-0.930	12.316	-0.621	-0.621	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.032	-0.025	11.421	-0.115	-0.115	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.043	-0.056	9.337	-0.216	-0.216	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.047	0.032	5.788	0.062	0.062	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.038	-0.016	7.513	0.058	0.058	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.061	-0.014	10.104	0.118	0.118	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.005	0.000	11.574	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.024	-0.017	15.833	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.006	-0.003	19.494	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.037	-0.024	22.024	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.001	-0.001	25.609	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.003	0.004	28.215	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.030	-0.012	31.742	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.046	-0.033	33.850	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.844	-0.931	35.732	-0.061	-0.061	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-1.005	-0.997	39.029	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.037	0.035	38.585	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.056	-0.037	41.254	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.013	-0.023	35.779	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.895	-0.934	37.306	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.087	0.049	37.417	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.023	0.021	35.363	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.004	0.002	31.073	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.006	-0.012	29.751	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	LYS	1	1.000	1.002	24.906	0.161	0.161	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.011	-0.002	23.193	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.042	-0.014	19.777	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.008	0.010	17.140	0.017	0.017	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.005	0.007	14.924	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.019	0.011	11.408	0.036	0.036	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.071	0.021	11.330	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.866	-0.967	5.576	-1.110	-1.110	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.912	-0.956	8.697	-0.093	-0.093	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.074	-0.009	10.624	0.055	0.055	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.025	-0.036	10.525	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.028	-0.006	13.867	0.033	0.033	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.901	0.959	14.917	0.120	0.120	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.020	0.019	15.384	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.007	-0.003	15.921	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.012	0.006	17.119	0.036	0.036	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.006	-0.009	19.473	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.935	0.963	21.696	0.174	0.174	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.022	0.008	24.226	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.073	-0.026	24.024	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.032	0.019	27.013	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.931	0.959	30.450	0.084	0.084	0.000	0.000	0.000	0.000
76	A	76	MET	0	0.047	0.041	31.478	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.026	-0.038	34.431	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.021	0.013	34.833	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.010	0.004	36.512	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.017	0.017	33.127	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.004	0.017	30.598	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.011	0.008	30.425	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.003	-0.016	32.568	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.873	-0.917	28.281	-0.124	-0.124	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.004	0.010	28.523	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.056	-0.041	26.593	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.032	-0.006	25.484	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	CYS	0	-0.065	-0.001	27.699	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.041	0.011	26.647	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.820	-0.922	27.676	-0.069	-0.069	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.023	-0.018	24.049	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.010	-0.015	21.907	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.055	-0.011	23.193	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.001	-0.013	24.923	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.030	-0.008	26.751	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.002	0.002	16.797	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.015	0.003	21.925	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.008	-0.006	16.874	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.026	-0.017	17.787	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.026	-0.001	20.176	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.837	-0.930	17.629	-0.163	-0.163	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.029	0.004	15.552	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.061	0.030	18.573	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.006	0.030	21.654	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.029	-0.013	18.812	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.013	-0.006	20.856	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.007	-0.006	24.306	0.011	0.011	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.024	-0.025	26.519	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.028	-0.005	24.433	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.028	-0.011	28.307	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.018	-0.021	30.389	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.004	0.016	30.415	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.016	-0.007	31.952	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.064	-0.047	34.442	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.942	-0.949	36.413	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.034	-0.009	36.441	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.046	0.018	34.501	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.004	-0.004	37.919	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.005	-0.015	39.255	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.015	-0.013	34.873	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.044	-0.028	36.217	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.028	0.046	33.778	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.022	-0.004	35.701	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.042	-0.004	38.178	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.896	-0.942	41.655	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.004	-0.012	39.721	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.009	0.004	40.821	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.977	0.997	42.342	0.043	0.043	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.021	-0.009	44.969	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.023	-0.008	42.590	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.063	-0.033	44.782	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.954	-0.962	47.209	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.008	-0.006	49.730	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	LYS	1	1.011	0.998	44.230	0.045	0.045	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.943	0.970	47.588	0.036	0.036	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.927	-0.978	48.615	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.021	0.016	39.226	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.070	0.013	43.684	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.927	0.977	44.344	0.046	0.046	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.941	0.965	42.650	0.057	0.057	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.028	0.003	38.899	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.862	0.908	39.876	0.059	0.059	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.885	-0.927	41.429	-0.064	-0.064	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.057	-0.030	36.123	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.039	-0.017	36.452	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.890	-0.944	37.589	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.053	-0.029	36.872	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.116	-0.053	33.035	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	TRP	0	-0.036	-0.024	33.525	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.068	-0.020	33.431	-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)