FMO DATABASE

FMODB ID: 76M8K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1537159.59946
FMO2-HF: Nuclear repulsion	1473859.039754
FMO2-HF: Total energy	-63300.559706
FMO2-MP2: Total energy	-63482.453319

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.
-14.165	-11.794	10.463	-5.112	-7.723	0.032

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 : 0.016 / q_NPA : 0.006

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	0.037	0.015	2.502	-2.922	0.235	1.723	-2.022	-2.859	0.014
4	A	30	ARG	1	0.971	0.994	1.906	-8.474	-9.763	8.699	-2.942	-4.468	0.016
5	A	31	ALA	0	-0.021	-0.008	3.705	-3.371	-2.868	0.041	-0.148	-0.396	0.002
6	A	32	ALA	0	0.011	0.012	5.774	-0.419	-0.419	0.000	0.000	0.000	0.000
7	A	33	GLY	0	0.078	0.052	6.664	-0.542	-0.542	0.000	0.000	0.000	0.000
8	A	34	HIS	0	-0.066	-0.059	6.525	-0.358	-0.358	0.000	0.000	0.000	0.000
9	A	35	SER	0	-0.089	-0.056	9.672	-0.293	-0.293	0.000	0.000	0.000	0.000
10	A	36	GLU	-1	-0.908	-0.953	11.153	0.915	0.915	0.000	0.000	0.000	0.000
11	A	37	GLU	-1	-0.828	-0.908	11.618	0.645	0.645	0.000	0.000	0.000	0.000
12	A	38	VAL	0	-0.061	-0.034	13.864	-0.106	-0.106	0.000	0.000	0.000	0.000
13	A	39	LEU	0	-0.010	-0.010	14.829	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	40	GLU	-1	-0.902	-0.943	16.608	0.410	0.410	0.000	0.000	0.000	0.000
15	A	41	ARG	1	0.845	0.919	18.515	-0.286	-0.286	0.000	0.000	0.000	0.000
16	A	42	GLU	-1	-0.914	-0.936	20.082	0.109	0.109	0.000	0.000	0.000	0.000
17	A	43	ALA	0	-0.019	-0.018	21.225	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	44	SER	0	-0.088	-0.041	22.769	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	45	PHE	0	0.035	-0.003	24.641	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	46	SER	0	-0.008	-0.005	28.398	0.005	0.005	0.000	0.000	0.000	0.000
21	A	47	LEU	0	-0.030	-0.016	31.399	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	48	THR	0	0.040	0.021	35.073	0.000	0.000	0.000	0.000	0.000	0.000
23	A	49	THR	0	0.028	-0.002	38.421	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	50	ILE	0	-0.063	-0.036	40.826	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.832	-0.884	43.895	0.046	0.046	0.000	0.000	0.000	0.000
26	A	52	GLY	0	-0.035	-0.012	42.411	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	53	GLU	-1	-0.968	-0.975	37.919	0.073	0.073	0.000	0.000	0.000	0.000
28	A	54	VAL	0	-0.017	-0.010	33.587	0.001	0.001	0.000	0.000	0.000	0.000
29	A	55	ILE	0	-0.023	0.004	33.748	0.003	0.003	0.000	0.000	0.000	0.000
30	A	56	SER	0	0.023	-0.005	28.684	0.007	0.007	0.000	0.000	0.000	0.000
31	A	57	LEU	0	0.081	0.028	26.646	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	58	ASN	0	-0.032	-0.017	25.125	0.000	0.000	0.000	0.000	0.000	0.000
33	A	59	ASN	0	0.001	0.004	29.270	0.001	0.001	0.000	0.000	0.000	0.000
34	A	60	VAL	0	-0.008	0.012	32.273	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	61	GLY	0	0.016	0.005	33.032	0.006	0.006	0.000	0.000	0.000	0.000
36	A	62	GLY	0	0.013	0.013	33.973	0.005	0.005	0.000	0.000	0.000	0.000
37	A	63	ASP	-1	-0.903	-0.953	31.101	0.150	0.150	0.000	0.000	0.000	0.000
38	A	64	VAL	0	-0.050	-0.022	30.853	0.012	0.012	0.000	0.000	0.000	0.000
39	A	65	VAL	0	-0.001	-0.007	31.751	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	66	ILE	0	-0.009	-0.011	33.576	0.005	0.005	0.000	0.000	0.000	0.000
41	A	67	LEU	0	0.014	0.021	32.262	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	68	TRP	0	-0.017	-0.029	36.397	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	69	PHE	0	0.019	0.009	34.922	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	70	MET	0	-0.053	-0.007	40.740	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	71	ALA	0	0.059	0.006	44.563	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	72	ALA	0	-0.014	-0.020	47.849	0.000	0.000	0.000	0.000	0.000	0.000
47	A	73	TRP	0	-0.045	-0.025	50.267	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	74	CYS	0	0.001	0.028	47.522	0.001	0.001	0.000	0.000	0.000	0.000
49	A	75	PRO	0	-0.019	-0.020	51.052	0.000	0.000	0.000	0.000	0.000	0.000
50	A	76	SER	0	-0.063	-0.061	48.075	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	78	VAL	0	0.012	0.009	48.989	0.001	0.001	0.000	0.000	0.000	0.000
52	A	79	TYR	0	-0.024	-0.011	48.815	0.001	0.001	0.000	0.000	0.000	0.000
53	A	80	MET	0	-0.007	0.003	43.966	0.002	0.002	0.000	0.000	0.000	0.000
54	A	81	ALA	0	0.017	0.013	46.358	0.003	0.003	0.000	0.000	0.000	0.000
55	A	82	ASP	-1	-0.774	-0.873	47.959	0.056	0.056	0.000	0.000	0.000	0.000
56	A	83	LEU	0	-0.068	-0.035	45.760	0.001	0.001	0.000	0.000	0.000	0.000
57	A	84	LEU	0	0.013	0.007	41.450	0.003	0.003	0.000	0.000	0.000	0.000
58	A	85	ASP	-1	-0.802	-0.875	44.587	0.062	0.062	0.000	0.000	0.000	0.000
59	A	86	ARG	1	0.772	0.869	46.975	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	87	LEU	0	-0.038	-0.023	41.834	0.001	0.001	0.000	0.000	0.000	0.000
61	A	88	THR	0	0.007	-0.019	42.664	0.004	0.004	0.000	0.000	0.000	0.000
62	A	89	GLU	-1	-1.006	-0.990	43.737	0.058	0.058	0.000	0.000	0.000	0.000
63	A	90	LYS	1	0.792	0.888	44.204	-0.074	-0.074	0.000	0.000	0.000	0.000
64	A	91	TYR	0	-0.080	-0.074	39.710	0.002	0.002	0.000	0.000	0.000	0.000
65	A	92	ARG	1	0.876	0.900	38.620	-0.083	-0.083	0.000	0.000	0.000	0.000
66	A	93	GLU	-1	-0.801	-0.856	35.482	0.098	0.098	0.000	0.000	0.000	0.000
67	A	94	ILE	0	-0.017	-0.009	35.865	0.009	0.009	0.000	0.000	0.000	0.000
68	A	95	SER	0	-0.039	-0.024	35.810	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	96	VAL	0	0.001	0.013	36.909	0.006	0.006	0.000	0.000	0.000	0.000
70	A	97	ILE	0	-0.010	-0.010	34.987	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	98	ALA	0	0.017	0.023	39.063	0.001	0.001	0.000	0.000	0.000	0.000
72	A	99	ILE	0	0.024	0.000	36.241	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	100	ASH	0	-0.039	-0.061	40.819	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	101	PHE	0	0.050	0.012	41.244	0.000	0.000	0.000	0.000	0.000	0.000
75	A	102	TRP	0	-0.039	-0.007	43.180	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	103	THR	0	0.041	-0.003	43.599	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	104	ALA	0	-0.006	-0.016	46.720	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	105	GLU	-1	-0.935	-0.968	43.131	0.040	0.040	0.000	0.000	0.000	0.000
79	A	106	ALA	0	0.102	0.060	42.531	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	107	LEU	0	0.003	-0.010	43.604	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	108	LYS	1	0.858	0.923	45.626	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	109	ALA	0	-0.028	-0.010	40.944	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	110	LEU	0	0.019	0.013	40.828	0.000	0.000	0.000	0.000	0.000	0.000
84	A	111	GLY	0	-0.042	-0.011	44.067	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	112	LEU	0	0.006	0.000	46.220	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	113	ASN	0	0.028	0.028	49.352	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	114	LYS	1	0.838	0.907	50.986	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	115	PRO	0	0.015	-0.010	54.496	0.001	0.001	0.000	0.000	0.000	0.000
89	A	116	GLY	0	-0.028	0.005	56.564	0.000	0.000	0.000	0.000	0.000	0.000
90	A	117	TYR	0	-0.004	0.000	51.173	0.001	0.001	0.000	0.000	0.000	0.000
91	A	118	PRO	0	0.004	0.010	53.123	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	119	PRO	0	0.002	-0.005	53.234	0.001	0.001	0.000	0.000	0.000	0.000
93	A	120	PRO	0	0.009	0.002	50.055	0.001	0.001	0.000	0.000	0.000	0.000
94	A	121	ASP	-1	-0.751	-0.825	49.110	0.045	0.045	0.000	0.000	0.000	0.000
95	A	122	THR	0	0.007	-0.013	50.201	0.001	0.001	0.000	0.000	0.000	0.000
96	A	123	PRO	0	0.065	0.006	48.736	0.001	0.001	0.000	0.000	0.000	0.000
97	A	124	GLU	-1	-0.970	-0.969	50.342	0.035	0.035	0.000	0.000	0.000	0.000
98	A	125	MET	0	-0.021	0.009	52.951	0.000	0.000	0.000	0.000	0.000	0.000
99	A	126	PHE	0	0.008	0.002	44.126	0.000	0.000	0.000	0.000	0.000	0.000
100	A	127	ARG	1	0.855	0.882	48.260	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.864	0.935	51.052	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	129	PHE	0	0.008	-0.002	48.466	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	130	ILE	0	0.036	0.011	46.610	0.000	0.000	0.000	0.000	0.000	0.000
104	A	131	ALA	0	-0.017	-0.012	50.306	0.000	0.000	0.000	0.000	0.000	0.000
105	A	132	ASN	0	-0.101	-0.043	53.310	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	133	TYR	0	-0.070	-0.053	51.731	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	134	GLY	0	0.044	0.037	48.773	0.002	0.002	0.000	0.000	0.000	0.000
108	A	135	ASP	-1	-0.792	-0.869	46.361	0.060	0.060	0.000	0.000	0.000	0.000
109	A	136	PRO	0	-0.099	-0.049	47.165	0.001	0.001	0.000	0.000	0.000	0.000
110	A	137	SER	0	-0.115	-0.077	44.065	0.001	0.001	0.000	0.000	0.000	0.000
111	A	138	TRP	0	-0.018	-0.014	42.302	0.003	0.003	0.000	0.000	0.000	0.000
112	A	139	ILE	0	0.007	0.006	37.179	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	140	MET	0	-0.009	0.002	41.139	0.000	0.000	0.000	0.000	0.000	0.000
114	A	141	VAL	0	0.007	0.002	37.845	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	142	MET	0	-0.060	-0.017	41.110	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	143	ASP	-1	-0.737	-0.868	37.934	0.076	0.076	0.000	0.000	0.000	0.000
117	A	144	ASP	-1	-0.856	-0.895	38.205	0.059	0.059	0.000	0.000	0.000	0.000
118	A	145	GLY	0	0.001	-0.009	39.174	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	146	SER	0	-0.021	-0.023	34.109	0.003	0.003	0.000	0.000	0.000	0.000
120	A	147	LEU	0	-0.046	-0.031	33.145	0.008	0.008	0.000	0.000	0.000	0.000
121	A	148	VAL	0	-0.016	-0.025	34.652	0.005	0.005	0.000	0.000	0.000	0.000
122	A	149	GLU	-1	-0.980	-0.978	32.847	0.075	0.075	0.000	0.000	0.000	0.000
123	A	150	LYS	1	0.847	0.940	25.957	-0.146	-0.146	0.000	0.000	0.000	0.000
124	A	151	PHE	0	-0.008	-0.011	29.868	0.010	0.010	0.000	0.000	0.000	0.000
125	A	152	ASN	0	-0.082	-0.039	30.779	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	153	VAL	0	-0.004	0.007	34.345	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	154	ARG	1	0.913	0.962	36.595	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	155	SER	0	-0.035	-0.022	40.317	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	156	ILE	0	-0.042	-0.018	42.733	0.002	0.002	0.000	0.000	0.000	0.000
130	A	157	ASP	-1	-0.683	-0.841	44.223	0.064	0.064	0.000	0.000	0.000	0.000
131	A	158	TYR	0	-0.057	-0.005	34.725	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	159	ILE	0	0.030	0.020	37.376	0.000	0.000	0.000	0.000	0.000	0.000
133	A	160	VAL	0	0.004	-0.003	31.787	0.003	0.003	0.000	0.000	0.000	0.000
134	A	161	ILE	0	-0.035	-0.009	32.963	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	162	MET	0	-0.026	-0.017	28.553	0.012	0.012	0.000	0.000	0.000	0.000
136	A	163	ASP	-1	-0.722	-0.828	25.533	0.235	0.235	0.000	0.000	0.000	0.000
137	A	164	LYS	1	0.830	0.895	26.801	-0.142	-0.142	0.000	0.000	0.000	0.000
138	A	165	SER	0	-0.056	-0.027	21.941	0.010	0.010	0.000	0.000	0.000	0.000
139	A	166	SER	0	-0.040	-0.018	22.682	0.012	0.012	0.000	0.000	0.000	0.000
140	A	167	ASN	0	-0.071	-0.039	22.716	0.015	0.015	0.000	0.000	0.000	0.000
141	A	168	VAL	0	-0.005	-0.017	25.291	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	169	LEU	0	-0.015	-0.003	28.213	0.000	0.000	0.000	0.000	0.000	0.000
143	A	170	TYR	0	-0.066	-0.051	30.536	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	171	ALA	0	0.021	0.006	32.435	0.003	0.003	0.000	0.000	0.000	0.000
145	A	172	GLY	0	-0.008	0.000	34.373	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	173	THR	0	-0.026	-0.029	37.969	0.000	0.000	0.000	0.000	0.000	0.000
147	A	174	THR	0	-0.058	-0.027	41.627	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	175	PRO	0	0.011	0.033	40.100	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	176	SER	0	-0.027	-0.054	42.618	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	177	LEU	0	0.051	0.009	43.416	0.003	0.003	0.000	0.000	0.000	0.000
151	A	178	GLY	0	-0.014	-0.006	43.813	0.002	0.002	0.000	0.000	0.000	0.000
152	A	179	GLU	-1	-0.788	-0.851	39.616	0.087	0.087	0.000	0.000	0.000	0.000
153	A	180	LEU	0	0.039	0.027	39.098	0.006	0.006	0.000	0.000	0.000	0.000
154	A	181	GLU	-1	-0.774	-0.857	39.247	0.083	0.083	0.000	0.000	0.000	0.000
155	A	182	SER	0	-0.085	-0.033	38.599	0.005	0.005	0.000	0.000	0.000	0.000
156	A	183	VAL	0	0.038	0.019	33.764	0.005	0.005	0.000	0.000	0.000	0.000
157	A	184	ILE	0	0.051	0.043	34.780	0.008	0.008	0.000	0.000	0.000	0.000
158	A	185	LYS	1	0.873	0.942	35.923	-0.087	-0.087	0.000	0.000	0.000	0.000
159	A	186	SER	0	-0.112	-0.052	32.753	0.004	0.004	0.000	0.000	0.000	0.000
160	A	187	VAL	0	-0.049	-0.029	30.247	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)