FMO DATABASE

FMODB ID: 17NRZ

Calculation Name: 2HQ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HQ4

Chain ID: A

ChEMBL ID:

UniProt ID: O59278

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1792474.053596
FMO2-HF: Nuclear repulsion	1725740.557659
FMO2-HF: Total energy	-66733.495937
FMO2-MP2: Total energy	-66931.367649

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:-8:ASP)

Summations of interaction energy for fragment #1(A:-8:ASP)

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.
37.597	47.921	4.258	-7.019	-7.562	0.003

Interaction energy analysis for fragmet #1(A:-8:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.925 / q_NPA : -0.967

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	-6	TYR	0	-0.013	-0.013	3.814	-0.814	1.102	-0.013	-1.010	-0.893	0.005
4	A	-5	PHE	0	0.047	0.018	4.948	-2.021	-2.021	0.000	0.000	0.000	0.000
5	A	-4	GLN	0	-0.025	-0.007	8.388	-0.151	-0.151	0.000	0.000	0.000	0.000
6	A	-3	GLY	0	0.076	0.035	11.675	-0.694	-0.694	0.000	0.000	0.000	0.000
7	A	-2	GLY	0	-0.041	-0.028	12.955	-0.536	-0.536	0.000	0.000	0.000	0.000
8	A	-1	SER	0	-0.039	-0.021	14.031	-0.566	-0.566	0.000	0.000	0.000	0.000
9	A	0	GLY	0	0.029	0.011	14.230	-0.088	-0.088	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.014	0.003	15.226	-1.005	-1.005	0.000	0.000	0.000	0.000
11	A	2	GLN	0	-0.043	-0.022	13.021	1.022	1.022	0.000	0.000	0.000	0.000
12	A	3	CYS	0	-0.024	-0.015	15.834	-1.297	-1.297	0.000	0.000	0.000	0.000
13	A	4	GLU	-1	-0.764	-0.845	15.825	16.180	16.180	0.000	0.000	0.000	0.000
14	A	5	GLU	-1	-0.953	-0.975	15.256	19.701	19.701	0.000	0.000	0.000	0.000
15	A	6	LYS	1	0.902	0.947	10.498	-24.251	-24.251	0.000	0.000	0.000	0.000
16	A	7	LEU	0	-0.026	0.009	10.432	3.113	3.113	0.000	0.000	0.000	0.000
17	A	8	GLU	-1	-0.879	-0.941	9.812	26.081	26.081	0.000	0.000	0.000	0.000
18	A	9	VAL	0	-0.016	-0.013	11.966	1.848	1.848	0.000	0.000	0.000	0.000
19	A	10	PHE	0	0.036	0.021	9.892	-0.632	-0.632	0.000	0.000	0.000	0.000
20	A	11	GLU	-1	-0.876	-0.946	14.275	14.626	14.626	0.000	0.000	0.000	0.000
21	A	12	ASN	0	-0.092	-0.052	12.941	-0.262	-0.262	0.000	0.000	0.000	0.000
22	A	13	GLY	0	0.013	-0.022	11.140	0.919	0.919	0.000	0.000	0.000	0.000
23	A	14	PHE	0	-0.029	-0.005	10.297	-1.604	-1.604	0.000	0.000	0.000	0.000
24	A	15	LYS	1	0.952	0.988	4.104	-47.892	-47.658	-0.001	-0.054	-0.179	0.000
25	A	16	ASP	-1	-0.732	-0.851	7.951	24.416	24.416	0.000	0.000	0.000	0.000
26	A	17	GLU	-1	-0.901	-0.976	5.743	45.323	45.323	0.000	0.000	0.000	0.000
27	A	18	LYS	1	0.789	0.898	7.600	-19.588	-19.588	0.000	0.000	0.000	0.000
28	A	19	PHE	0	-0.039	-0.036	10.464	0.030	0.030	0.000	0.000	0.000	0.000
29	A	20	ASN	0	-0.014	0.000	4.275	7.672	8.009	0.000	-0.030	-0.308	0.000
30	A	21	VAL	0	-0.066	-0.042	6.697	0.958	0.958	0.000	0.000	0.000	0.000
31	A	22	GLU	-1	-0.781	-0.885	2.618	74.361	77.954	3.134	-2.926	-3.800	-0.025
32	A	23	VAL	0	-0.025	-0.029	6.193	-0.601	-0.601	0.000	0.000	0.000	0.000
33	A	24	LYS	1	0.886	0.955	7.245	-30.174	-30.174	0.000	0.000	0.000	0.000
34	A	25	PHE	0	0.005	0.008	10.387	-0.154	-0.154	0.000	0.000	0.000	0.000
35	A	26	TYR	0	0.041	0.008	11.178	0.504	0.504	0.000	0.000	0.000	0.000
36	A	27	GLY	0	0.023	0.009	16.270	-0.199	-0.199	0.000	0.000	0.000	0.000
37	A	28	ASN	0	-0.065	-0.047	19.955	-0.270	-0.270	0.000	0.000	0.000	0.000
38	A	29	ASP	-1	-0.795	-0.885	19.904	14.333	14.333	0.000	0.000	0.000	0.000
39	A	30	ALA	0	0.007	-0.008	16.862	-0.371	-0.371	0.000	0.000	0.000	0.000
40	A	31	ARG	1	0.879	0.937	18.019	-13.161	-13.161	0.000	0.000	0.000	0.000
41	A	32	LYS	1	0.996	1.003	19.020	-11.158	-11.158	0.000	0.000	0.000	0.000
42	A	33	VAL	0	-0.017	0.008	16.537	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	34	LEU	0	-0.002	-0.002	13.248	0.515	0.515	0.000	0.000	0.000	0.000
44	A	35	LEU	0	0.016	0.017	16.160	0.521	0.521	0.000	0.000	0.000	0.000
45	A	36	ALA	0	0.012	0.010	19.077	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	37	MET	0	-0.066	-0.027	11.852	0.088	0.088	0.000	0.000	0.000	0.000
47	A	38	ILE	0	0.011	0.018	15.202	0.505	0.505	0.000	0.000	0.000	0.000
48	A	39	TYR	0	0.026	0.005	16.928	-0.127	-0.127	0.000	0.000	0.000	0.000
49	A	40	GLU	-1	-0.822	-0.856	18.539	16.084	16.084	0.000	0.000	0.000	0.000
50	A	41	LEU	0	-0.094	-0.052	12.672	0.188	0.188	0.000	0.000	0.000	0.000
51	A	42	TYR	0	-0.003	-0.026	13.326	-0.257	-0.257	0.000	0.000	0.000	0.000
52	A	43	LEU	0	-0.024	0.010	19.164	-0.803	-0.803	0.000	0.000	0.000	0.000
53	A	44	PRO	0	-0.086	-0.052	20.103	-0.719	-0.719	0.000	0.000	0.000	0.000
54	A	45	GLU	-1	-0.860	-0.911	18.046	17.095	17.095	0.000	0.000	0.000	0.000
55	A	46	TYR	0	-0.045	-0.064	20.405	-0.762	-0.762	0.000	0.000	0.000	0.000
56	A	47	GLY	0	-0.022	0.007	24.761	-0.618	-0.618	0.000	0.000	0.000	0.000
57	A	48	ARG	1	0.906	0.913	26.310	-11.451	-11.451	0.000	0.000	0.000	0.000
58	A	49	GLU	-1	-1.020	-1.008	28.103	9.993	9.993	0.000	0.000	0.000	0.000
59	A	50	TYR	0	0.140	0.105	26.358	0.131	0.131	0.000	0.000	0.000	0.000
60	A	51	VAL	0	-0.035	-0.017	21.541	0.207	0.207	0.000	0.000	0.000	0.000
61	A	52	TYR	0	0.062	0.022	20.836	0.244	0.244	0.000	0.000	0.000	0.000
62	A	53	PRO	0	-0.002	0.019	17.974	-0.072	-0.072	0.000	0.000	0.000	0.000
63	A	54	PHE	0	-0.018	-0.029	19.690	0.435	0.435	0.000	0.000	0.000	0.000
64	A	55	GLU	-1	-0.831	-0.920	21.324	11.603	11.603	0.000	0.000	0.000	0.000
65	A	57	ALA	0	0.013	0.006	18.550	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	58	LYS	1	0.768	0.883	20.257	-12.046	-12.046	0.000	0.000	0.000	0.000
67	A	59	GLU	-1	-0.933	-0.958	23.392	11.306	11.306	0.000	0.000	0.000	0.000
68	A	60	PHE	0	-0.052	-0.021	17.586	-0.256	-0.256	0.000	0.000	0.000	0.000
69	A	61	TRP	0	-0.057	-0.051	15.521	-0.153	-0.153	0.000	0.000	0.000	0.000
70	A	62	ASN	0	-0.039	-0.011	22.297	-0.478	-0.478	0.000	0.000	0.000	0.000
71	A	63	ILE	0	-0.089	-0.043	21.966	-0.276	-0.276	0.000	0.000	0.000	0.000
72	A	64	TYR	0	-0.038	-0.014	25.905	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	65	LEU	0	-0.047	-0.049	23.395	0.150	0.150	0.000	0.000	0.000	0.000
74	A	66	GLU	-1	-0.845	-0.900	27.126	10.406	10.406	0.000	0.000	0.000	0.000
75	A	67	GLY	0	0.058	0.023	26.351	0.257	0.257	0.000	0.000	0.000	0.000
76	A	68	GLU	-1	-0.892	-0.955	27.390	10.540	10.540	0.000	0.000	0.000	0.000
77	A	69	GLU	-1	-0.943	-0.984	27.888	10.394	10.394	0.000	0.000	0.000	0.000
78	A	70	ILE	0	-0.094	-0.035	22.624	0.206	0.206	0.000	0.000	0.000	0.000
79	A	71	GLN	0	-0.074	-0.042	25.771	0.033	0.033	0.000	0.000	0.000	0.000
80	A	72	ASP	-1	-0.850	-0.940	23.817	13.635	13.635	0.000	0.000	0.000	0.000
81	A	73	GLU	-1	-0.924	-0.960	24.758	11.113	11.113	0.000	0.000	0.000	0.000
82	A	74	GLU	-1	-0.873	-0.948	25.256	12.120	12.120	0.000	0.000	0.000	0.000
83	A	75	PHE	0	-0.059	-0.031	27.101	-0.495	-0.495	0.000	0.000	0.000	0.000
84	A	76	GLN	0	-0.023	-0.016	23.054	-0.782	-0.782	0.000	0.000	0.000	0.000
85	A	77	LEU	0	-0.034	-0.013	25.640	0.136	0.136	0.000	0.000	0.000	0.000
86	A	78	LYS	1	0.994	0.997	26.751	-9.263	-9.263	0.000	0.000	0.000	0.000
87	A	79	PRO	0	-0.016	0.009	24.735	0.004	0.004	0.000	0.000	0.000	0.000
88	A	80	ILE	0	-0.034	-0.020	25.641	-0.564	-0.564	0.000	0.000	0.000	0.000
89	A	81	LYS	1	0.882	0.944	26.423	-9.961	-9.961	0.000	0.000	0.000	0.000
90	A	82	PHE	0	0.089	0.039	28.139	0.130	0.130	0.000	0.000	0.000	0.000
91	A	83	THR	0	-0.026	-0.004	24.708	-0.356	-0.356	0.000	0.000	0.000	0.000
92	A	84	SER	0	0.053	0.023	28.000	0.133	0.133	0.000	0.000	0.000	0.000
93	A	85	GLU	-1	-0.827	-0.930	27.710	9.823	9.823	0.000	0.000	0.000	0.000
94	A	86	GLN	0	-0.043	-0.017	27.933	0.152	0.152	0.000	0.000	0.000	0.000
95	A	87	VAL	0	0.004	0.006	25.950	0.069	0.069	0.000	0.000	0.000	0.000
96	A	88	ILE	0	0.061	0.036	22.500	0.232	0.232	0.000	0.000	0.000	0.000
97	A	89	LYS	1	0.955	0.973	23.843	-9.891	-9.891	0.000	0.000	0.000	0.000
98	A	90	LYS	1	0.942	0.967	25.748	-9.225	-9.225	0.000	0.000	0.000	0.000
99	A	91	LEU	0	0.012	0.013	21.933	0.104	0.104	0.000	0.000	0.000	0.000
100	A	92	GLN	0	0.026	0.006	18.108	0.417	0.417	0.000	0.000	0.000	0.000
101	A	93	GLU	-1	-0.984	-1.011	21.813	10.469	10.469	0.000	0.000	0.000	0.000
102	A	94	GLU	-1	-0.863	-0.912	22.564	11.311	11.311	0.000	0.000	0.000	0.000
103	A	95	ILE	0	0.017	0.019	16.669	0.165	0.165	0.000	0.000	0.000	0.000
104	A	96	LYS	1	0.926	0.952	19.591	-11.715	-11.715	0.000	0.000	0.000	0.000
105	A	97	LYS	1	0.824	0.898	21.602	-10.964	-10.964	0.000	0.000	0.000	0.000
106	A	98	ILE	0	-0.009	-0.002	17.590	-0.150	-0.150	0.000	0.000	0.000	0.000
107	A	99	LYS	1	0.845	0.939	18.959	-12.307	-12.307	0.000	0.000	0.000	0.000
108	A	100	PRO	0	0.021	0.030	13.511	0.304	0.304	0.000	0.000	0.000	0.000
109	A	101	PRO	0	-0.044	-0.019	10.902	-0.570	-0.570	0.000	0.000	0.000	0.000
110	A	102	LEU	0	0.004	-0.003	7.568	0.760	0.760	0.000	0.000	0.000	0.000
111	A	103	GLU	-1	-0.896	-0.950	11.923	15.631	15.631	0.000	0.000	0.000	0.000
112	A	104	ILE	0	0.005	0.045	11.699	1.295	1.295	0.000	0.000	0.000	0.000
113	A	105	LYS	1	0.950	0.994	14.128	-15.645	-15.645	0.000	0.000	0.000	0.000
114	A	106	ILE	0	0.001	-0.013	16.444	0.196	0.196	0.000	0.000	0.000	0.000
115	A	107	GLU	-1	-0.919	-0.975	18.494	14.157	14.157	0.000	0.000	0.000	0.000
116	A	108	GLU	-1	-0.925	-0.953	14.577	17.547	17.547	0.000	0.000	0.000	0.000
117	A	109	ALA	0	-0.075	-0.025	16.432	0.608	0.608	0.000	0.000	0.000	0.000
118	A	110	LYS	1	0.915	0.967	17.335	-14.114	-14.114	0.000	0.000	0.000	0.000
119	A	111	ILE	0	0.001	0.008	19.664	0.107	0.107	0.000	0.000	0.000	0.000
120	A	112	TYR	0	0.028	-0.008	19.682	-0.702	-0.702	0.000	0.000	0.000	0.000
121	A	113	LYS	1	0.913	0.962	24.456	-9.428	-9.428	0.000	0.000	0.000	0.000
122	A	114	THR	0	0.024	0.007	24.952	-0.113	-0.113	0.000	0.000	0.000	0.000
123	A	115	LYS	1	0.916	0.935	28.164	-9.288	-9.288	0.000	0.000	0.000	0.000
124	A	116	GLU	-1	-0.767	-0.863	27.638	10.586	10.586	0.000	0.000	0.000	0.000
125	A	117	GLY	0	0.021	0.027	27.795	0.011	0.011	0.000	0.000	0.000	0.000
126	A	118	TYR	0	-0.062	-0.049	24.301	-0.103	-0.103	0.000	0.000	0.000	0.000
127	A	119	LEU	0	0.031	0.039	19.295	0.083	0.083	0.000	0.000	0.000	0.000
128	A	120	ALA	0	-0.012	-0.010	18.382	-0.335	-0.335	0.000	0.000	0.000	0.000
129	A	121	VAL	0	0.015	-0.007	15.220	0.541	0.541	0.000	0.000	0.000	0.000
130	A	122	GLY	0	0.062	0.034	13.160	-0.798	-0.798	0.000	0.000	0.000	0.000
131	A	123	ASN	0	-0.033	-0.027	8.251	-1.096	-1.096	0.000	0.000	0.000	0.000
132	A	124	TYR	0	-0.003	-0.050	6.482	1.732	1.732	0.000	0.000	0.000	0.000
133	A	125	PHE	0	0.046	0.027	8.222	0.276	0.276	0.000	0.000	0.000	0.000
134	A	126	ILE	0	0.004	0.008	11.199	-0.962	-0.962	0.000	0.000	0.000	0.000
135	A	127	LEU	0	-0.007	0.022	14.718	0.178	0.178	0.000	0.000	0.000	0.000
136	A	128	ASP	-1	-0.731	-0.875	17.717	13.772	13.772	0.000	0.000	0.000	0.000
137	A	129	PRO	0	-0.040	-0.030	20.578	-0.100	-0.100	0.000	0.000	0.000	0.000
138	A	130	ARG	1	0.797	0.892	23.087	-11.944	-11.944	0.000	0.000	0.000	0.000
139	A	131	GLY	0	0.003	0.006	22.568	-0.155	-0.155	0.000	0.000	0.000	0.000
140	A	132	ARG	1	0.795	0.924	18.176	-13.852	-13.852	0.000	0.000	0.000	0.000
141	A	133	LEU	0	0.014	-0.002	13.779	-0.163	-0.163	0.000	0.000	0.000	0.000
142	A	134	PHE	0	0.000	-0.002	12.220	0.425	0.425	0.000	0.000	0.000	0.000
143	A	135	ILE	0	-0.016	-0.013	8.047	-0.422	-0.422	0.000	0.000	0.000	0.000
144	A	136	PHE	0	-0.005	-0.025	6.483	-0.487	-0.487	0.000	0.000	0.000	0.000
145	A	137	ASN	0	0.034	0.028	2.561	-21.312	-17.428	1.136	-2.917	-2.103	0.023
146	A	138	LYS	1	0.927	0.973	3.877	-36.199	-35.839	0.002	-0.082	-0.279	0.000
147	A	139	PRO	0	0.056	0.014	6.601	-2.797	-2.797	0.000	0.000	0.000	0.000
148	A	140	SER	0	-0.032	-0.012	10.019	-0.947	-0.947	0.000	0.000	0.000	0.000
149	A	141	ILE	0	-0.024	-0.007	7.945	-1.960	-1.960	0.000	0.000	0.000	0.000
150	A	142	ALA	0	0.045	0.031	11.074	-1.692	-1.692	0.000	0.000	0.000	0.000
151	A	143	ASN	0	-0.015	-0.032	13.520	-0.113	-0.113	0.000	0.000	0.000	0.000
152	A	144	LYS	1	0.963	0.992	12.231	-23.828	-23.828	0.000	0.000	0.000	0.000
153	A	145	ILE	0	0.042	0.035	11.612	-0.770	-0.770	0.000	0.000	0.000	0.000
154	A	146	LEU	0	-0.055	-0.045	15.894	-1.149	-1.149	0.000	0.000	0.000	0.000
155	A	147	LYS	1	0.796	0.904	18.830	-16.212	-16.212	0.000	0.000	0.000	0.000
156	A	148	TYR	0	0.031	-0.035	18.414	-1.006	-1.006	0.000	0.000	0.000	0.000
157	A	149	ILE	0	-0.066	-0.029	18.529	-0.357	-0.357	0.000	0.000	0.000	0.000
158	A	150	TRP	0	-0.023	-0.027	21.184	-0.382	-0.382	0.000	0.000	0.000	0.000
159	A	151	LYS	1	0.909	0.972	24.225	-12.248	-12.248	0.000	0.000	0.000	0.000
160	A	152	TRP	0	-0.036	0.001	22.156	-0.082	-0.082	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:ASP)