FMO DATABASE

FMODB ID: MN9KZ

Calculation Name: 3HA9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HA9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y8R5

Base Structure: X-ray

Registration Date: 2023-09-22

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1535490.406826
FMO2-HF: Nuclear repulsion	1472190.135045
FMO2-HF: Total energy	-63300.271781
FMO2-MP2: Total energy	-63482.268456

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:27:ASN)

Summations of interaction energy for fragment #1(A:27:ASN)

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.
-13.515	-11.467	11.726	-5.343	-8.429	0.031

Interaction energy analysis for fragmet #1(A:27:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.003

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	29	PRO	0	0.049	0.025	2.472	-3.017	0.171	1.550	-1.986	-2.751	0.011
4	A	30	ARG	1	0.962	0.986	1.891	-7.244	-8.800	10.115	-3.340	-5.218	0.017
5	A	31	ALA	0	-0.006	-0.002	3.610	-3.336	-2.920	0.061	-0.017	-0.460	0.003
6	A	32	ALA	0	0.009	0.003	5.609	-0.539	-0.539	0.000	0.000	0.000	0.000
7	A	33	GLY	0	0.067	0.048	6.690	-0.548	-0.548	0.000	0.000	0.000	0.000
8	A	34	HIS	0	-0.073	-0.064	6.365	-0.401	-0.401	0.000	0.000	0.000	0.000
9	A	35	SER	0	-0.095	-0.052	9.529	-0.261	-0.261	0.000	0.000	0.000	0.000
10	A	36	GLU	-1	-0.903	-0.954	11.259	0.790	0.790	0.000	0.000	0.000	0.000
11	A	37	GLU	-1	-0.820	-0.896	11.956	0.395	0.395	0.000	0.000	0.000	0.000
12	A	38	VAL	0	-0.071	-0.037	13.590	-0.086	-0.086	0.000	0.000	0.000	0.000
13	A	39	LEU	0	-0.012	-0.014	14.722	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	40	GLU	-1	-0.900	-0.945	16.825	0.372	0.372	0.000	0.000	0.000	0.000
15	A	41	ARG	1	0.844	0.914	18.731	-0.188	-0.188	0.000	0.000	0.000	0.000
16	A	42	GLU	-1	-0.920	-0.938	20.145	0.047	0.047	0.000	0.000	0.000	0.000
17	A	43	ALA	0	-0.031	-0.023	21.556	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	44	SER	0	-0.073	-0.023	23.326	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	45	PHE	0	0.032	-0.006	24.998	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	46	SER	0	-0.044	-0.022	28.746	0.001	0.001	0.000	0.000	0.000	0.000
21	A	47	LEU	0	0.012	0.007	31.582	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	48	THR	0	0.043	0.029	35.231	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	49	THR	0	0.033	-0.011	38.506	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	50	ILE	0	-0.054	-0.026	41.051	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.827	-0.894	44.236	0.031	0.031	0.000	0.000	0.000	0.000
26	A	52	GLY	0	-0.044	-0.014	42.525	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	53	GLU	-1	-0.989	-0.979	38.315	0.046	0.046	0.000	0.000	0.000	0.000
28	A	54	VAL	0	-0.008	-0.003	33.758	0.003	0.003	0.000	0.000	0.000	0.000
29	A	55	ILE	0	-0.019	0.002	34.043	0.001	0.001	0.000	0.000	0.000	0.000
30	A	56	SER	0	0.009	-0.014	28.991	0.005	0.005	0.000	0.000	0.000	0.000
31	A	57	LEU	0	0.085	0.028	26.884	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	58	ASN	0	-0.038	-0.017	25.604	0.001	0.001	0.000	0.000	0.000	0.000
33	A	59	ASN	0	0.009	0.009	29.599	0.002	0.002	0.000	0.000	0.000	0.000
34	A	60	VAL	0	-0.008	0.007	32.508	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	61	GLY	0	0.010	-0.003	33.099	0.007	0.007	0.000	0.000	0.000	0.000
36	A	62	GLY	0	-0.006	0.014	34.625	0.003	0.003	0.000	0.000	0.000	0.000
37	A	63	ASP	-1	-0.892	-0.945	31.660	0.137	0.137	0.000	0.000	0.000	0.000
38	A	64	VAL	0	-0.082	-0.042	31.252	0.012	0.012	0.000	0.000	0.000	0.000
39	A	65	VAL	0	-0.004	-0.002	31.979	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	66	ILE	0	0.005	-0.005	33.809	0.005	0.005	0.000	0.000	0.000	0.000
41	A	67	LEU	0	-0.017	0.004	32.414	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	68	TRP	0	-0.006	-0.025	36.656	0.000	0.000	0.000	0.000	0.000	0.000
43	A	69	PHE	0	-0.007	-0.003	35.141	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	70	MET	0	-0.038	-0.007	40.949	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	71	ALA	0	0.055	0.004	44.728	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	72	ALA	0	-0.015	-0.016	47.953	0.001	0.001	0.000	0.000	0.000	0.000
47	A	73	TRP	0	-0.045	-0.029	50.197	0.000	0.000	0.000	0.000	0.000	0.000
48	A	74	CYS	0	0.008	0.035	47.702	0.002	0.002	0.000	0.000	0.000	0.000
49	A	75	PRO	0	-0.012	-0.019	51.104	0.000	0.000	0.000	0.000	0.000	0.000
50	A	76	SER	0	-0.079	-0.073	48.187	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	78	VAL	0	0.020	0.016	49.206	0.001	0.001	0.000	0.000	0.000	0.000
52	A	79	TYR	0	-0.016	-0.009	48.898	0.001	0.001	0.000	0.000	0.000	0.000
53	A	80	MET	0	-0.002	0.008	44.118	0.002	0.002	0.000	0.000	0.000	0.000
54	A	81	ALA	0	0.003	-0.001	46.733	0.003	0.003	0.000	0.000	0.000	0.000
55	A	82	ASP	-1	-0.798	-0.879	48.342	0.052	0.052	0.000	0.000	0.000	0.000
56	A	83	LEU	0	-0.067	-0.038	45.968	0.002	0.002	0.000	0.000	0.000	0.000
57	A	84	LEU	0	0.009	-0.001	41.745	0.003	0.003	0.000	0.000	0.000	0.000
58	A	85	ASP	-1	-0.813	-0.883	44.995	0.054	0.054	0.000	0.000	0.000	0.000
59	A	86	ARG	1	0.782	0.874	47.505	-0.054	-0.054	0.000	0.000	0.000	0.000
60	A	87	LEU	0	-0.045	-0.025	41.921	0.002	0.002	0.000	0.000	0.000	0.000
61	A	88	THR	0	0.016	-0.009	42.950	0.004	0.004	0.000	0.000	0.000	0.000
62	A	89	GLU	-1	-1.015	-0.991	44.011	0.055	0.055	0.000	0.000	0.000	0.000
63	A	90	LYS	1	0.799	0.893	44.175	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	91	TYR	0	-0.095	-0.088	39.864	0.003	0.003	0.000	0.000	0.000	0.000
65	A	92	ARG	1	0.879	0.913	39.014	-0.077	-0.077	0.000	0.000	0.000	0.000
66	A	93	GLU	-1	-0.796	-0.872	35.669	0.091	0.091	0.000	0.000	0.000	0.000
67	A	94	ILE	0	0.000	0.013	36.111	0.008	0.008	0.000	0.000	0.000	0.000
68	A	95	SER	0	-0.026	-0.013	36.124	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	96	VAL	0	0.014	0.014	37.285	0.006	0.006	0.000	0.000	0.000	0.000
70	A	97	ILE	0	-0.005	-0.011	35.153	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	98	ALA	0	0.011	0.013	39.225	0.002	0.002	0.000	0.000	0.000	0.000
72	A	99	ILE	0	0.026	-0.001	36.662	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	100	ASH	0	-0.027	-0.052	41.223	0.000	0.000	0.000	0.000	0.000	0.000
74	A	101	PHE	0	0.050	0.015	41.353	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	102	TRP	0	-0.037	-0.003	43.293	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	103	THR	0	0.042	-0.011	43.855	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	104	ALA	0	0.000	-0.016	46.805	0.000	0.000	0.000	0.000	0.000	0.000
78	A	105	GLU	-1	-0.932	-0.969	42.891	0.024	0.024	0.000	0.000	0.000	0.000
79	A	106	ALA	0	0.081	0.051	42.494	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	107	LEU	0	-0.006	-0.013	43.475	0.000	0.000	0.000	0.000	0.000	0.000
81	A	108	LYS	1	0.885	0.939	45.817	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	109	ALA	0	-0.031	-0.004	40.955	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	110	LEU	0	0.011	0.009	40.876	0.000	0.000	0.000	0.000	0.000	0.000
84	A	111	GLY	0	-0.037	-0.003	44.071	0.000	0.000	0.000	0.000	0.000	0.000
85	A	112	LEU	0	-0.013	-0.014	46.156	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	113	ASN	0	-0.003	0.008	49.369	0.000	0.000	0.000	0.000	0.000	0.000
87	A	114	LYS	1	0.889	0.931	51.331	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	115	PRO	0	0.033	-0.002	54.443	0.001	0.001	0.000	0.000	0.000	0.000
89	A	116	GLY	0	-0.041	-0.002	56.562	0.000	0.000	0.000	0.000	0.000	0.000
90	A	117	TYR	0	-0.023	-0.005	50.912	0.002	0.002	0.000	0.000	0.000	0.000
91	A	118	PRO	0	0.010	0.017	52.978	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	119	PRO	0	0.009	-0.001	53.178	0.000	0.000	0.000	0.000	0.000	0.000
93	A	120	PRO	0	-0.001	-0.003	49.937	0.001	0.001	0.000	0.000	0.000	0.000
94	A	121	ASP	-1	-0.747	-0.826	49.462	0.035	0.035	0.000	0.000	0.000	0.000
95	A	122	THR	0	0.002	-0.017	50.555	0.000	0.000	0.000	0.000	0.000	0.000
96	A	123	PRO	0	0.082	0.009	49.233	0.001	0.001	0.000	0.000	0.000	0.000
97	A	124	GLU	-1	-0.978	-0.976	50.729	0.025	0.025	0.000	0.000	0.000	0.000
98	A	125	MET	0	-0.021	0.009	53.197	0.000	0.000	0.000	0.000	0.000	0.000
99	A	126	PHE	0	0.009	0.005	44.399	0.001	0.001	0.000	0.000	0.000	0.000
100	A	127	ARG	1	0.857	0.883	48.274	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.871	0.944	51.451	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	129	PHE	0	0.011	0.003	48.862	0.000	0.000	0.000	0.000	0.000	0.000
103	A	130	ILE	0	0.027	0.000	46.812	0.001	0.001	0.000	0.000	0.000	0.000
104	A	131	ALA	0	-0.042	-0.013	50.437	0.001	0.001	0.000	0.000	0.000	0.000
105	A	132	ASN	0	-0.081	-0.037	53.384	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	133	TYR	0	-0.052	-0.048	51.963	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	134	GLY	0	0.033	0.048	48.985	0.002	0.002	0.000	0.000	0.000	0.000
108	A	135	ASP	-1	-0.748	-0.851	46.676	0.052	0.052	0.000	0.000	0.000	0.000
109	A	136	PRO	0	-0.103	-0.054	47.380	0.000	0.000	0.000	0.000	0.000	0.000
110	A	137	SER	0	-0.112	-0.078	44.251	0.001	0.001	0.000	0.000	0.000	0.000
111	A	138	TRP	0	-0.034	-0.012	42.597	0.002	0.002	0.000	0.000	0.000	0.000
112	A	139	ILE	0	0.012	0.016	37.550	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	140	MET	0	-0.007	0.003	41.601	0.000	0.000	0.000	0.000	0.000	0.000
114	A	141	VAL	0	-0.002	-0.002	38.224	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	142	MET	0	-0.050	-0.009	41.462	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	143	ASP	-1	-0.781	-0.903	38.029	0.054	0.054	0.000	0.000	0.000	0.000
117	A	144	ASP	-1	-0.836	-0.885	38.344	0.036	0.036	0.000	0.000	0.000	0.000
118	A	145	GLY	0	0.008	-0.006	39.487	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	146	SER	0	-0.019	-0.025	34.366	0.002	0.002	0.000	0.000	0.000	0.000
120	A	147	LEU	0	-0.047	-0.033	33.169	0.007	0.007	0.000	0.000	0.000	0.000
121	A	148	VAL	0	-0.021	-0.016	34.776	0.006	0.006	0.000	0.000	0.000	0.000
122	A	149	GLU	-1	-0.979	-0.981	32.878	0.050	0.050	0.000	0.000	0.000	0.000
123	A	150	LYS	1	0.847	0.942	26.302	-0.101	-0.101	0.000	0.000	0.000	0.000
124	A	151	PHE	0	-0.020	-0.022	29.866	0.009	0.009	0.000	0.000	0.000	0.000
125	A	152	ASN	0	-0.081	-0.031	30.512	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	153	VAL	0	-0.009	0.002	34.416	0.001	0.001	0.000	0.000	0.000	0.000
127	A	154	ARG	1	0.918	0.958	36.660	-0.076	-0.076	0.000	0.000	0.000	0.000
128	A	155	SER	0	-0.044	-0.037	40.177	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	156	ILE	0	-0.016	-0.014	42.576	0.001	0.001	0.000	0.000	0.000	0.000
130	A	157	ASP	-1	-0.696	-0.832	44.177	0.056	0.056	0.000	0.000	0.000	0.000
131	A	158	TYR	0	-0.049	-0.009	34.838	0.002	0.002	0.000	0.000	0.000	0.000
132	A	159	ILE	0	0.036	0.023	37.525	0.000	0.000	0.000	0.000	0.000	0.000
133	A	160	VAL	0	0.004	-0.002	31.849	0.004	0.004	0.000	0.000	0.000	0.000
134	A	161	ILE	0	-0.017	-0.003	33.214	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	162	MET	0	-0.006	-0.004	28.673	0.011	0.011	0.000	0.000	0.000	0.000
136	A	163	ASP	-1	-0.737	-0.846	25.979	0.220	0.220	0.000	0.000	0.000	0.000
137	A	164	LYS	1	0.856	0.895	26.940	-0.125	-0.125	0.000	0.000	0.000	0.000
138	A	165	SER	0	-0.065	-0.018	21.981	0.000	0.000	0.000	0.000	0.000	0.000
139	A	166	SER	0	-0.046	-0.020	22.646	0.011	0.011	0.000	0.000	0.000	0.000
140	A	167	ASN	0	-0.069	-0.033	22.905	0.018	0.018	0.000	0.000	0.000	0.000
141	A	168	VAL	0	-0.009	-0.016	25.360	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	169	LEU	0	-0.027	-0.020	28.450	0.005	0.005	0.000	0.000	0.000	0.000
143	A	170	TYR	0	-0.051	-0.032	30.896	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	171	ALA	0	-0.001	0.003	32.854	0.000	0.000	0.000	0.000	0.000	0.000
145	A	172	GLY	0	0.003	0.006	34.693	0.000	0.000	0.000	0.000	0.000	0.000
146	A	173	THR	0	-0.033	-0.016	38.098	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	174	THR	0	-0.032	-0.008	41.686	0.000	0.000	0.000	0.000	0.000	0.000
148	A	175	PRO	0	0.010	0.039	40.194	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	176	SER	0	-0.029	-0.059	42.616	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	177	LEU	0	0.057	0.014	43.566	0.003	0.003	0.000	0.000	0.000	0.000
151	A	178	GLY	0	-0.012	-0.011	43.882	0.003	0.003	0.000	0.000	0.000	0.000
152	A	179	GLU	-1	-0.801	-0.867	40.166	0.086	0.086	0.000	0.000	0.000	0.000
153	A	180	LEU	0	0.038	0.020	39.359	0.007	0.007	0.000	0.000	0.000	0.000
154	A	181	GLU	-1	-0.790	-0.866	39.222	0.084	0.084	0.000	0.000	0.000	0.000
155	A	182	SER	0	-0.082	-0.036	38.777	0.006	0.006	0.000	0.000	0.000	0.000
156	A	183	VAL	0	0.037	0.025	34.092	0.006	0.006	0.000	0.000	0.000	0.000
157	A	184	ILE	0	0.061	0.037	34.904	0.009	0.009	0.000	0.000	0.000	0.000
158	A	185	LYS	1	0.865	0.976	36.166	-0.092	-0.092	0.000	0.000	0.000	0.000
159	A	186	SER	0	-0.111	-0.048	33.018	0.006	0.006	0.000	0.000	0.000	0.000
160	A	187	VAL	0	-0.043	-0.051	30.184	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ASN)