FMO DATABASE

FMODB ID: 98M52

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1534882.237662
FMO2-HF: Nuclear repulsion	1471582.49971
FMO2-HF: Total energy	-63299.737953
FMO2-MP2: Total energy	-63481.735963

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.
-11.418	-7.098	10.066	-5.126	-9.26	0.026

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 : -0.028 / q_NPA : -0.030

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	0.039	0.021	2.550	-3.343	-0.539	1.158	-1.558	-2.404	0.009
4	A	30	ARG	1	0.962	0.989	2.006	-5.681	-4.630	8.864	-3.456	-6.459	0.015
5	A	31	ALA	0	-0.006	-0.003	3.704	-2.761	-2.296	0.044	-0.112	-0.397	0.002
6	A	32	ALA	0	0.017	0.007	5.408	-0.378	-0.378	0.000	0.000	0.000	0.000
7	A	33	GLY	0	0.059	0.050	6.814	-0.523	-0.523	0.000	0.000	0.000	0.000
8	A	34	HIS	0	-0.062	-0.053	6.258	-0.595	-0.595	0.000	0.000	0.000	0.000
9	A	35	SER	0	-0.099	-0.059	9.324	-0.165	-0.165	0.000	0.000	0.000	0.000
10	A	36	GLU	-1	-0.904	-0.952	11.315	0.839	0.839	0.000	0.000	0.000	0.000
11	A	37	GLU	-1	-0.829	-0.903	11.773	0.211	0.211	0.000	0.000	0.000	0.000
12	A	38	VAL	0	-0.071	-0.037	13.425	-0.084	-0.084	0.000	0.000	0.000	0.000
13	A	39	LEU	0	-0.012	-0.016	14.707	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	40	GLU	-1	-0.887	-0.942	17.071	0.443	0.443	0.000	0.000	0.000	0.000
15	A	41	ARG	1	0.853	0.921	18.570	-0.179	-0.179	0.000	0.000	0.000	0.000
16	A	42	GLU	-1	-0.920	-0.938	19.953	0.082	0.082	0.000	0.000	0.000	0.000
17	A	43	ALA	0	-0.030	-0.020	21.490	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	44	SER	0	-0.102	-0.039	23.345	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	45	PHE	0	0.023	-0.011	25.124	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	46	SER	0	-0.055	-0.028	28.822	0.000	0.000	0.000	0.000	0.000	0.000
21	A	47	LEU	0	0.040	0.017	31.611	0.002	0.002	0.000	0.000	0.000	0.000
22	A	48	THR	0	0.034	0.017	35.333	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	49	THR	0	0.040	0.001	38.485	0.001	0.001	0.000	0.000	0.000	0.000
24	A	50	ILE	0	-0.053	-0.022	41.165	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.891	-0.945	44.339	0.034	0.034	0.000	0.000	0.000	0.000
26	A	52	GLY	0	-0.057	-0.025	42.388	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	53	GLU	-1	-0.984	-0.977	38.390	0.040	0.040	0.000	0.000	0.000	0.000
28	A	54	VAL	0	-0.023	-0.010	33.668	0.005	0.005	0.000	0.000	0.000	0.000
29	A	55	ILE	0	-0.019	0.003	34.137	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	56	SER	0	0.011	-0.013	29.106	0.007	0.007	0.000	0.000	0.000	0.000
31	A	57	LEU	0	0.084	0.023	27.017	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	58	ASN	0	-0.041	-0.016	25.884	0.004	0.004	0.000	0.000	0.000	0.000
33	A	59	ASN	0	0.004	0.001	29.683	0.001	0.001	0.000	0.000	0.000	0.000
34	A	60	VAL	0	-0.005	0.009	32.596	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	61	GLY	0	-0.006	-0.009	33.178	0.007	0.007	0.000	0.000	0.000	0.000
36	A	62	GLY	0	-0.028	0.004	34.693	0.002	0.002	0.000	0.000	0.000	0.000
37	A	63	ASP	-1	-0.857	-0.930	31.837	0.162	0.162	0.000	0.000	0.000	0.000
38	A	64	VAL	0	-0.098	-0.051	31.326	0.017	0.017	0.000	0.000	0.000	0.000
39	A	65	VAL	0	-0.006	-0.004	32.010	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	66	ILE	0	0.004	-0.004	33.907	0.010	0.010	0.000	0.000	0.000	0.000
41	A	67	LEU	0	-0.015	0.003	32.598	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	68	TRP	0	-0.005	-0.021	36.768	0.003	0.003	0.000	0.000	0.000	0.000
43	A	69	PHE	0	-0.002	0.000	35.321	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	70	MET	0	-0.041	-0.011	41.073	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	71	ALA	0	0.047	0.002	44.852	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	72	ALA	0	-0.011	-0.015	48.080	0.001	0.001	0.000	0.000	0.000	0.000
47	A	73	TRP	0	-0.054	-0.026	50.295	0.000	0.000	0.000	0.000	0.000	0.000
48	A	74	CYS	0	0.007	0.028	47.773	0.003	0.003	0.000	0.000	0.000	0.000
49	A	75	PRO	0	-0.022	-0.020	51.230	0.000	0.000	0.000	0.000	0.000	0.000
50	A	76	SER	0	-0.076	-0.069	48.220	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	78	VAL	0	0.029	0.023	49.322	0.001	0.001	0.000	0.000	0.000	0.000
52	A	79	TYR	0	-0.008	-0.005	48.820	0.002	0.002	0.000	0.000	0.000	0.000
53	A	80	MET	0	-0.010	0.004	44.362	0.003	0.003	0.000	0.000	0.000	0.000
54	A	81	ALA	0	0.001	-0.007	46.836	0.003	0.003	0.000	0.000	0.000	0.000
55	A	82	ASP	-1	-0.825	-0.899	48.446	0.075	0.075	0.000	0.000	0.000	0.000
56	A	83	LEU	0	-0.075	-0.043	46.039	0.002	0.002	0.000	0.000	0.000	0.000
57	A	84	LEU	0	0.006	-0.002	41.884	0.004	0.004	0.000	0.000	0.000	0.000
58	A	85	ASP	-1	-0.805	-0.887	45.085	0.074	0.074	0.000	0.000	0.000	0.000
59	A	86	ARG	1	0.821	0.902	47.589	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	87	LEU	0	-0.045	-0.026	42.081	0.002	0.002	0.000	0.000	0.000	0.000
61	A	88	THR	0	0.018	0.004	43.031	0.004	0.004	0.000	0.000	0.000	0.000
62	A	89	GLU	-1	-1.009	-0.997	44.091	0.072	0.072	0.000	0.000	0.000	0.000
63	A	90	LYS	1	0.787	0.899	44.401	-0.105	-0.105	0.000	0.000	0.000	0.000
64	A	91	TYR	0	-0.102	-0.088	39.892	0.003	0.003	0.000	0.000	0.000	0.000
65	A	92	ARG	1	1.005	0.990	40.137	-0.086	-0.086	0.000	0.000	0.000	0.000
66	A	93	GLU	-1	-0.907	-0.950	35.429	0.117	0.117	0.000	0.000	0.000	0.000
67	A	94	ILE	0	-0.009	0.014	36.182	0.009	0.009	0.000	0.000	0.000	0.000
68	A	95	SER	0	-0.030	-0.015	36.234	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	96	VAL	0	0.022	0.019	37.378	0.008	0.008	0.000	0.000	0.000	0.000
70	A	97	ILE	0	-0.008	-0.013	35.239	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	98	ALA	0	0.010	0.012	39.332	0.004	0.004	0.000	0.000	0.000	0.000
72	A	99	ILE	0	0.028	0.000	36.762	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	100	ASH	0	-0.026	-0.056	41.344	0.003	0.003	0.000	0.000	0.000	0.000
74	A	101	PHE	0	0.053	0.016	41.425	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	102	TRP	0	-0.033	-0.005	43.362	0.000	0.000	0.000	0.000	0.000	0.000
76	A	103	THR	0	0.047	-0.007	43.657	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	104	ALA	0	0.002	-0.018	46.611	0.001	0.001	0.000	0.000	0.000	0.000
78	A	105	GLU	-1	-0.941	-0.970	42.669	0.037	0.037	0.000	0.000	0.000	0.000
79	A	106	ALA	0	0.079	0.052	42.309	0.001	0.001	0.000	0.000	0.000	0.000
80	A	107	LEU	0	-0.024	-0.021	43.280	0.002	0.002	0.000	0.000	0.000	0.000
81	A	108	LYS	1	0.900	0.948	45.619	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	109	ALA	0	-0.031	-0.003	40.756	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	110	LEU	0	0.004	0.002	40.755	0.002	0.002	0.000	0.000	0.000	0.000
84	A	111	GLY	0	-0.034	-0.001	43.964	0.001	0.001	0.000	0.000	0.000	0.000
85	A	112	LEU	0	-0.019	-0.013	46.122	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	113	ASN	0	0.003	0.015	49.201	0.000	0.000	0.000	0.000	0.000	0.000
87	A	114	LYS	1	0.891	0.926	51.136	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	115	PRO	0	0.026	-0.007	54.293	0.001	0.001	0.000	0.000	0.000	0.000
89	A	116	GLY	0	-0.041	-0.003	56.456	0.000	0.000	0.000	0.000	0.000	0.000
90	A	117	TYR	0	-0.011	0.001	51.211	0.003	0.003	0.000	0.000	0.000	0.000
91	A	118	PRO	0	0.009	0.015	52.975	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	119	PRO	0	0.013	0.006	53.068	0.001	0.001	0.000	0.000	0.000	0.000
93	A	120	PRO	0	-0.004	-0.008	49.792	0.002	0.002	0.000	0.000	0.000	0.000
94	A	121	ASP	-1	-0.744	-0.816	49.499	0.053	0.053	0.000	0.000	0.000	0.000
95	A	122	THR	0	-0.002	-0.012	50.511	0.000	0.000	0.000	0.000	0.000	0.000
96	A	123	PRO	0	0.092	0.014	49.161	0.002	0.002	0.000	0.000	0.000	0.000
97	A	124	GLU	-1	-0.980	-0.977	50.813	0.033	0.033	0.000	0.000	0.000	0.000
98	A	125	MET	0	-0.026	-0.009	53.361	0.000	0.000	0.000	0.000	0.000	0.000
99	A	126	PHE	0	0.014	0.010	44.480	0.001	0.001	0.000	0.000	0.000	0.000
100	A	127	ARG	1	0.929	0.942	48.672	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.917	0.974	51.565	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	129	PHE	0	-0.001	0.001	48.826	0.000	0.000	0.000	0.000	0.000	0.000
103	A	130	ILE	0	0.033	0.005	47.054	0.002	0.002	0.000	0.000	0.000	0.000
104	A	131	ALA	0	-0.048	-0.020	50.545	0.001	0.001	0.000	0.000	0.000	0.000
105	A	132	ASN	0	-0.092	-0.052	53.488	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	133	TYR	0	-0.085	-0.063	52.103	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	134	GLY	0	0.052	0.060	49.087	0.003	0.003	0.000	0.000	0.000	0.000
108	A	135	ASP	-1	-0.801	-0.909	46.721	0.065	0.065	0.000	0.000	0.000	0.000
109	A	136	PRO	0	-0.084	-0.052	47.476	0.000	0.000	0.000	0.000	0.000	0.000
110	A	137	SER	0	-0.108	-0.042	44.380	0.000	0.000	0.000	0.000	0.000	0.000
111	A	138	TRP	0	-0.030	-0.002	42.690	0.002	0.002	0.000	0.000	0.000	0.000
112	A	139	ILE	0	0.013	0.018	37.764	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	140	MET	0	-0.011	-0.003	41.703	0.002	0.002	0.000	0.000	0.000	0.000
114	A	141	VAL	0	0.001	0.001	38.318	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	142	MET	0	-0.063	-0.020	41.581	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	143	ASP	-1	-0.771	-0.893	37.877	0.080	0.080	0.000	0.000	0.000	0.000
117	A	144	ASP	-1	-0.841	-0.895	38.194	0.054	0.054	0.000	0.000	0.000	0.000
118	A	145	GLY	0	0.000	-0.013	39.291	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	146	SER	0	-0.010	-0.012	34.164	0.006	0.006	0.000	0.000	0.000	0.000
120	A	147	LEU	0	-0.041	-0.033	33.058	0.011	0.011	0.000	0.000	0.000	0.000
121	A	148	VAL	0	-0.031	-0.019	34.877	0.011	0.011	0.000	0.000	0.000	0.000
122	A	149	GLU	-1	-0.977	-0.981	32.591	0.100	0.100	0.000	0.000	0.000	0.000
123	A	150	LYS	1	0.855	0.950	26.147	-0.144	-0.144	0.000	0.000	0.000	0.000
124	A	151	PHE	0	-0.024	-0.025	29.745	0.016	0.016	0.000	0.000	0.000	0.000
125	A	152	ASN	0	-0.076	-0.022	30.409	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	153	VAL	0	-0.007	0.005	34.554	0.003	0.003	0.000	0.000	0.000	0.000
127	A	154	ARG	1	0.922	0.960	36.969	-0.143	-0.143	0.000	0.000	0.000	0.000
128	A	155	SER	0	-0.049	-0.042	40.311	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	156	ILE	0	-0.013	-0.009	42.707	0.001	0.001	0.000	0.000	0.000	0.000
130	A	157	ASP	-1	-0.695	-0.840	44.298	0.089	0.089	0.000	0.000	0.000	0.000
131	A	158	TYR	0	-0.022	-0.001	34.904	0.004	0.004	0.000	0.000	0.000	0.000
132	A	159	ILE	0	0.038	0.025	37.546	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	160	VAL	0	0.004	-0.003	31.965	0.008	0.008	0.000	0.000	0.000	0.000
134	A	161	ILE	0	-0.016	-0.005	33.245	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	162	MET	0	-0.010	-0.004	28.457	0.014	0.014	0.000	0.000	0.000	0.000
136	A	163	ASP	-1	-0.737	-0.851	26.172	0.279	0.279	0.000	0.000	0.000	0.000
137	A	164	LYS	1	0.869	0.908	27.060	-0.143	-0.143	0.000	0.000	0.000	0.000
138	A	165	SER	0	-0.069	-0.018	22.093	0.004	0.004	0.000	0.000	0.000	0.000
139	A	166	SER	0	-0.045	-0.023	22.742	0.014	0.014	0.000	0.000	0.000	0.000
140	A	167	ASN	0	-0.051	-0.020	22.974	0.035	0.035	0.000	0.000	0.000	0.000
141	A	168	VAL	0	-0.016	-0.017	25.458	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	169	LEU	0	-0.022	-0.019	28.569	0.011	0.011	0.000	0.000	0.000	0.000
143	A	170	TYR	0	0.000	-0.008	30.990	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	171	ALA	0	-0.005	-0.001	33.016	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	172	GLY	0	-0.007	0.005	34.808	0.005	0.005	0.000	0.000	0.000	0.000
146	A	173	THR	0	-0.039	-0.019	38.215	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	174	THR	0	-0.040	-0.008	41.806	0.001	0.001	0.000	0.000	0.000	0.000
148	A	175	PRO	0	0.011	0.038	40.314	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	176	SER	0	-0.016	-0.025	42.721	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	177	LEU	0	0.059	0.014	43.661	0.004	0.004	0.000	0.000	0.000	0.000
151	A	178	GLY	0	-0.019	-0.014	43.968	0.003	0.003	0.000	0.000	0.000	0.000
152	A	179	GLU	-1	-0.877	-0.935	40.245	0.143	0.143	0.000	0.000	0.000	0.000
153	A	180	LEU	0	0.048	0.023	39.446	0.009	0.009	0.000	0.000	0.000	0.000
154	A	181	GLU	-1	-0.770	-0.861	39.304	0.122	0.122	0.000	0.000	0.000	0.000
155	A	182	SER	0	-0.096	-0.040	38.481	0.007	0.007	0.000	0.000	0.000	0.000
156	A	183	VAL	0	0.049	0.028	34.123	0.008	0.008	0.000	0.000	0.000	0.000
157	A	184	ILE	0	0.036	0.028	34.979	0.010	0.010	0.000	0.000	0.000	0.000
158	A	185	LYS	1	0.874	0.943	36.230	-0.138	-0.138	0.000	0.000	0.000	0.000
159	A	186	SER	0	-0.123	-0.066	32.979	0.007	0.007	0.000	0.000	0.000	0.000
160	A	187	VAL	0	-0.004	0.011	30.552	0.010	0.010	0.000	0.000	0.000	0.000

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