FMO DATABASE

FMODB ID: 9MMY2

Calculation Name: 3IEY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IEY

Chain ID: A

ChEMBL ID:

UniProt ID: Q74MP4

Base Structure: X-ray

Registration Date: 2023-09-27

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1543331.938524
FMO2-HF: Nuclear repulsion	1480695.532571
FMO2-HF: Total energy	-62636.405953
FMO2-MP2: Total energy	-62822.408661

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:2:ILE)

Summations of interaction energy for fragment #1(A:2:ILE)

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.
-14.109	-5.385	11.69	-7.06	-13.354	-0.007

Interaction energy analysis for fragmet #1(A:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.002

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	4	TYR	0	-0.019	-0.016	3.882	-1.502	0.271	-0.020	-0.840	-0.913	0.000
4	A	5	LEU	0	-0.034	-0.011	6.791	0.260	0.260	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.010	0.000	9.762	-0.058	-0.058	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.003	0.000	13.125	0.038	0.038	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.013	-0.017	15.348	0.014	0.014	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.846	0.923	12.564	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.032	0.020	6.439	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.013	0.009	7.684	0.107	0.107	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.011	-0.014	2.532	-0.880	-0.289	0.630	-0.291	-0.930	-0.001
12	A	13	ASP	-1	-0.920	-0.949	3.807	-0.840	-0.439	0.003	-0.125	-0.280	-0.001
13	A	14	ASP	-1	-0.785	-0.870	6.383	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.714	0.820	9.618	0.074	0.074	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.896	-0.937	9.888	-0.061	-0.061	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.043	0.036	7.022	0.045	0.045	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.038	-0.024	10.786	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.039	0.004	12.139	0.072	0.072	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.012	0.005	12.346	0.087	0.087	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.812	-0.857	10.207	0.432	0.432	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.032	0.005	8.065	0.082	0.082	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.016	0.000	8.675	0.259	0.259	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.041	-0.055	10.443	0.031	0.031	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.026	-0.006	6.056	-0.061	-0.061	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.052	-0.004	6.553	0.085	0.085	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.847	-0.876	7.998	0.278	0.278	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.791	0.892	9.734	-0.546	-0.546	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.032	0.023	7.842	-0.152	-0.152	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.916	-0.967	4.425	0.664	0.796	-0.001	-0.016	-0.114	0.000
30	A	31	LEU	0	-0.049	-0.037	2.409	-4.030	-0.885	2.636	-1.893	-3.888	0.000
31	A	32	GLU	-1	-0.847	-0.891	2.432	-7.511	-5.829	3.126	-1.780	-3.028	0.015
32	A	33	VAL	0	-0.034	-0.028	2.701	3.860	3.547	2.209	-0.507	-1.389	-0.006
33	A	34	TYR	0	-0.076	-0.060	2.288	-3.882	-2.569	3.107	-1.608	-2.812	-0.014
34	A	35	GLU	-1	-0.844	-0.911	6.235	0.055	0.055	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.827	-0.916	9.958	-0.265	-0.265	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.918	-0.936	10.373	-0.323	-0.323	0.000	0.000	0.000	0.000
37	A	38	LYN	0	-0.021	0.003	6.064	0.006	0.006	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.805	0.881	7.789	0.257	0.257	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.073	0.020	6.246	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.027	-0.010	7.824	-0.094	-0.094	0.000	0.000	0.000	0.000
41	A	42	LYN	0	0.021	0.010	9.382	0.081	0.081	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.835	-0.915	12.213	0.255	0.255	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.844	-0.920	12.968	0.068	0.068	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.056	0.030	10.475	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.017	0.021	12.549	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.819	0.884	15.830	-0.145	-0.145	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.816	0.903	13.888	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	49	CYS	0	-0.055	-0.024	13.989	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.022	-0.025	16.790	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.064	-0.029	19.283	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.046	-0.010	18.677	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.791	-0.877	20.582	0.121	0.121	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.876	-0.932	22.299	0.082	0.082	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.757	0.842	24.726	-0.093	-0.093	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.005	0.016	15.073	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.035	0.002	20.215	0.019	0.019	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.031	-0.001	22.075	0.006	0.006	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.772	0.821	21.333	-0.114	-0.114	0.000	0.000	0.000	0.000
59	A	60	TYR	0	-0.031	-0.055	14.624	0.007	0.007	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.901	0.954	19.287	-0.142	-0.142	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.015	0.001	21.642	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.069	-0.052	14.344	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.849	0.908	15.085	-0.366	-0.366	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.822	-0.897	17.921	0.149	0.149	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.009	0.002	21.319	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.839	0.903	11.154	-0.405	-0.405	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.805	-0.870	15.500	0.344	0.344	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.758	0.865	17.967	-0.163	-0.163	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.010	0.011	19.540	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.037	-0.001	20.509	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.033	-0.022	17.413	0.019	0.019	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.016	0.008	18.199	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.024	0.020	18.151	0.014	0.014	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.006	0.005	20.052	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.022	0.013	21.933	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.059	0.039	24.020	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.843	0.923	26.267	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.017	-0.023	28.498	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.008	0.012	29.706	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.013	-0.006	28.595	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.839	-0.916	24.140	0.105	0.105	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.018	-0.027	19.199	0.008	0.008	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.742	0.869	21.495	-0.115	-0.115	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.000	-0.012	23.003	0.014	0.014	0.000	0.000	0.000	0.000
85	A	86	TYR	-1	-0.765	-0.874	21.784	0.089	0.089	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.745	-0.888	23.449	0.101	0.101	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.009	0.011	23.482	0.007	0.007	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.023	-0.033	24.074	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.033	0.012	20.057	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.053	0.023	21.090	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.049	0.050	18.775	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.844	0.878	20.272	-0.083	-0.083	0.000	0.000	0.000	0.000
93	A	94	LYN	0	-0.064	0.001	23.433	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.046	0.020	26.495	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.894	0.945	28.267	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	97	ARG	0	0.011	0.015	27.732	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	SER	-1	-0.800	-0.908	29.790	0.048	0.048	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.860	-0.923	28.726	0.063	0.063	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.810	0.866	29.708	-0.050	-0.050	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.859	-0.947	29.226	0.052	0.052	0.000	0.000	0.000	0.000
101	A	102	HIS	0	-0.042	-0.005	25.944	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.032	0.000	26.385	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.889	0.954	27.132	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	105	TRP	0	-0.052	-0.039	27.627	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.017	-0.007	27.794	0.005	0.005	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.022	-0.013	23.732	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	TYR	0	0.022	-0.021	27.038	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.015	0.011	24.008	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.008	0.004	26.903	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.067	0.026	29.814	0.005	0.005	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.796	0.867	30.831	-0.078	-0.078	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.835	-0.903	33.555	0.067	0.067	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.783	-0.851	30.626	0.084	0.084	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.035	-0.013	34.718	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.005	0.012	36.821	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.802	-0.899	38.732	0.036	0.036	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.030	-0.020	40.778	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	TYR	0	-0.031	-0.004	42.813	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.834	-0.903	35.568	0.058	0.058	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.010	0.002	37.613	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.007	-0.009	38.726	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.033	-0.015	37.780	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.887	0.929	32.139	-0.065	-0.065	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.036	0.009	35.118	0.004	0.004	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.865	0.941	37.577	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.077	0.042	32.288	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.021	0.040	33.649	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	HIS	0	0.010	0.001	34.587	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.113	-0.066	36.192	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.001	-0.015	32.155	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.870	0.938	34.113	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	133	LYN	0	-0.034	-0.001	28.981	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.796	0.895	32.955	-0.066	-0.066	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.010	0.016	32.207	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.005	0.003	27.499	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	MET	0	0.001	0.012	29.979	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.059	0.014	27.698	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.009	0.003	28.472	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.023	-0.013	25.736	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.018	-0.023	28.545	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.896	-0.944	27.807	0.109	0.109	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.810	0.919	27.862	-0.079	-0.079	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.004	-0.004	23.934	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.856	-0.918	28.145	0.081	0.081	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.016	-0.006	24.525	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.002	0.003	30.626	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.770	-0.867	33.483	0.067	0.067	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.013	-0.011	34.413	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.016	-0.002	36.812	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	TRP	0	-0.006	-0.006	39.421	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.962	0.980	42.337	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.944	0.972	45.440	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.037	0.032	48.416	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ILE)