FMO DATABASE

FMODB ID: 49M4N

Calculation Name: 1KU9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KU9

Chain ID: A

ChEMBL ID:

UniProt ID: Q58958

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1322407.393865
FMO2-HF: Nuclear repulsion	1261163.263194
FMO2-HF: Total energy	-61244.130671
FMO2-MP2: Total energy	-61422.611129

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.
-4.97	-0.635	3.418	-1.989	-5.762	0.001

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 : 0.029 / q_NPA : -0.004

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	ILE	0	0.034	0.011	2.248	-3.827	-1.263	2.872	-1.553	-3.882	0.002
4	A	4	MET	0	0.040	0.024	2.470	-1.339	0.260	0.547	-0.426	-1.720	-0.001
5	A	5	GLU	-1	-0.840	-0.924	5.132	-0.227	-0.055	-0.001	-0.010	-0.160	0.000
6	A	6	GLU	-1	-0.949	-0.994	6.991	0.384	0.384	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.013	-0.008	7.265	0.076	0.076	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.851	0.950	8.887	0.670	0.670	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.947	0.956	10.924	0.052	0.052	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.012	0.021	10.552	0.069	0.069	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.047	0.017	11.743	0.062	0.062	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.001	-0.013	14.794	0.047	0.047	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.934	-0.968	16.455	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.050	-0.018	17.325	0.028	0.028	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.015	-0.029	17.245	0.030	0.030	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.043	-0.007	20.777	0.022	0.022	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.902	-0.968	22.405	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.024	0.003	22.266	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.019	-0.004	25.512	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.967	0.986	27.104	0.058	0.058	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.003	0.016	27.766	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	HIS	0	-0.092	-0.038	29.102	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.000	-0.006	31.595	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.032	-0.010	29.017	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.040	-0.031	29.180	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	LYS	1	1.061	1.023	25.129	0.045	0.045	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.008	-0.019	24.555	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.024	-0.012	24.416	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.043	0.034	23.802	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.027	0.001	20.451	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.054	-0.049	19.934	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.025	0.012	21.027	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.040	0.024	16.945	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.010	0.009	16.182	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.058	-0.046	16.830	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.067	-0.010	15.264	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.015	-0.019	11.880	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.033	0.006	13.495	-0.136	-0.136	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.865	-0.919	14.321	-0.758	-0.758	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.865	0.928	15.637	0.713	0.713	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.007	0.000	19.333	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.017	0.025	17.950	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.003	0.014	22.080	0.040	0.040	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.012	-0.030	23.909	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.030	-0.053	24.212	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.787	-0.880	20.196	-0.312	-0.312	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.039	0.017	20.061	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.104	-0.043	20.747	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.955	-0.967	19.481	-0.185	-0.185	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.926	-0.956	14.665	-0.535	-0.535	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.059	-0.030	16.970	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.929	0.976	16.500	0.099	0.099	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.026	0.003	22.058	0.025	0.025	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.053	0.022	25.328	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	LYS	1	1.036	0.996	28.132	0.099	0.099	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.018	-0.009	29.795	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.063	0.027	27.541	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.045	0.048	25.152	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.021	0.000	27.470	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.095	-0.051	30.733	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.007	-0.018	26.668	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.014	0.010	25.221	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.956	0.987	28.750	0.106	0.106	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.881	0.945	30.688	0.110	0.110	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.025	0.013	25.035	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.878	-0.925	29.263	-0.169	-0.169	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.884	-0.929	31.425	-0.107	-0.107	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.110	-0.065	29.940	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.001	0.010	31.121	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.026	-0.006	25.255	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.011	0.000	24.789	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.887	0.948	27.074	0.268	0.268	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.870	0.927	28.095	0.146	0.146	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.011	0.024	26.345	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.042	-0.027	29.279	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.066	0.040	25.989	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.929	0.955	29.654	0.198	0.198	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.009	-0.011	30.770	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.856	-0.918	28.132	-0.210	-0.210	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.901	0.950	31.404	0.133	0.133	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.916	0.963	28.030	0.177	0.177	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.035	0.015	30.340	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.010	-0.020	24.299	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.034	-0.032	24.929	0.027	0.027	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.790	-0.896	22.722	-0.325	-0.325	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.028	0.006	21.430	0.030	0.030	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.024	-0.014	23.448	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.860	-0.948	23.847	-0.304	-0.304	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.083	0.031	23.076	0.022	0.022	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.052	0.056	20.242	0.028	0.028	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.030	0.025	25.775	0.025	0.025	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.076	-0.082	26.854	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.017	-0.015	25.966	0.014	0.014	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.929	0.983	29.498	0.206	0.206	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.904	-0.956	32.097	-0.151	-0.151	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.082	-0.039	31.089	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.025	-0.023	33.572	0.011	0.011	0.000	0.000	0.000	0.000
98	A	98	LYS	1	1.030	1.021	35.343	0.135	0.135	0.000	0.000	0.000	0.000
99	A	99	ARG	1	1.006	1.019	34.457	0.136	0.136	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.938	0.964	34.569	0.115	0.115	0.000	0.000	0.000	0.000
101	A	101	HIS	0	0.010	0.010	39.651	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.847	-0.944	41.446	-0.089	-0.089	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.097	-0.034	42.234	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.043	-0.024	41.767	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.007	0.004	45.200	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.942	0.976	47.137	0.064	0.064	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.017	-0.003	48.196	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.069	-0.121	49.345	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.953	-0.976	51.132	-0.055	-0.055	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.851	-0.953	53.307	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.057	-0.044	51.881	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.939	0.996	54.545	0.044	0.044	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.988	0.979	56.660	0.050	0.050	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.073	-0.038	57.923	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.919	-0.977	59.265	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.972	-0.946	60.899	-0.037	-0.037	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.896	0.949	63.195	0.039	0.039	0.000	0.000	0.000	0.000
118	A	118	CYS	0	-0.066	-0.016	63.363	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.052	-0.002	64.535	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.915	-0.954	66.912	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.918	-0.969	67.935	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.856	-0.932	65.012	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.886	0.961	62.446	0.028	0.028	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.925	-0.977	61.582	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.017	0.004	61.304	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.023	-0.005	57.638	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.856	0.933	57.072	0.029	0.029	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.028	0.004	55.728	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.919	0.941	51.532	0.033	0.033	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.094	0.065	51.881	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.978	0.981	51.280	0.030	0.030	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.038	-0.009	48.435	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.021	-0.002	47.039	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.852	-0.855	47.659	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.900	0.952	44.798	0.038	0.038	0.000	0.000	0.000	0.000
136	A	136	MET	0	0.013	-0.001	42.062	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.959	0.991	42.415	0.055	0.055	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.971	0.981	43.129	0.047	0.047	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.062	-0.025	38.075	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.032	-0.014	38.165	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.835	-0.918	38.935	-0.074	-0.074	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.997	1.005	37.173	0.067	0.067	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.042	-0.017	32.740	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.026	0.012	33.731	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.902	-0.988	35.072	-0.091	-0.091	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.006	0.002	31.846	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.050	-0.025	29.448	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.169	-0.071	31.168	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.850	-0.921	31.829	-0.110	-0.110	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.117	-0.060	26.681	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.953	-0.964	27.431	-0.183	-0.183	0.000	0.000	0.000	0.000

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