FMO DATABASE

FMODB ID: G5J81

Calculation Name: 5HLJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HLJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q80BF2

Base Structure: X-ray

Registration Date: 2023-09-23

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1673531.278424
FMO2-HF: Nuclear repulsion	1608604.27933
FMO2-HF: Total energy	-64926.999094
FMO2-MP2: Total energy	-65120.467652

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:40:ASP)

Summations of interaction energy for fragment #1(A:40: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.
-104.278	-100.089	3.829	-4.226	-3.789	0.016

Interaction energy analysis for fragmet #1(A:40:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.934 / q_NPA : -0.976

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	42	TYR	0	-0.019	-0.032	3.842	-7.096	-5.556	-0.017	-0.756	-0.766	0.003
4	A	43	PRO	0	0.021	0.028	6.616	-1.840	-1.840	0.000	0.000	0.000	0.000
5	A	44	VAL	0	0.003	-0.013	9.789	-1.352	-1.352	0.000	0.000	0.000	0.000
6	A	45	GLU	-1	-0.896	-0.942	13.117	18.698	18.698	0.000	0.000	0.000	0.000
7	A	46	SER	0	-0.053	-0.028	14.246	0.509	0.509	0.000	0.000	0.000	0.000
8	A	47	GLU	-1	-0.842	-0.924	13.153	22.874	22.874	0.000	0.000	0.000	0.000
9	A	48	ILE	0	-0.006	0.004	16.451	-0.209	-0.209	0.000	0.000	0.000	0.000
10	A	49	ILE	0	-0.007	0.003	13.505	0.633	0.633	0.000	0.000	0.000	0.000
11	A	50	ASN	0	0.007	0.003	17.205	-1.161	-1.161	0.000	0.000	0.000	0.000
12	A	51	LEU	0	0.001	-0.002	16.634	0.457	0.457	0.000	0.000	0.000	0.000
13	A	52	THR	0	0.017	0.017	20.663	-0.637	-0.637	0.000	0.000	0.000	0.000
14	A	53	ILE	0	-0.038	-0.018	23.254	0.353	0.353	0.000	0.000	0.000	0.000
15	A	54	ASN	0	0.009	0.015	25.602	-0.530	-0.530	0.000	0.000	0.000	0.000
16	A	55	GLY	0	0.039	0.026	28.888	0.181	0.181	0.000	0.000	0.000	0.000
17	A	56	VAL	0	-0.048	-0.035	29.961	-0.098	-0.098	0.000	0.000	0.000	0.000
18	A	57	ALA	0	0.060	0.029	32.680	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	58	ARG	1	0.965	0.978	35.905	-7.629	-7.629	0.000	0.000	0.000	0.000
20	A	59	GLY	0	0.057	0.028	33.283	0.203	0.203	0.000	0.000	0.000	0.000
21	A	60	ASN	0	-0.037	-0.021	33.018	0.103	0.103	0.000	0.000	0.000	0.000
22	A	61	HIS	0	-0.021	-0.018	28.086	0.024	0.024	0.000	0.000	0.000	0.000
23	A	62	PHE	0	0.006	0.002	26.483	-0.136	-0.136	0.000	0.000	0.000	0.000
24	A	63	ASN	0	-0.005	-0.024	25.355	0.510	0.510	0.000	0.000	0.000	0.000
25	A	64	PHE	0	0.000	-0.013	19.457	0.009	0.009	0.000	0.000	0.000	0.000
26	A	65	VAL	0	0.000	0.015	22.760	-0.394	-0.394	0.000	0.000	0.000	0.000
27	A	66	ASN	0	-0.031	-0.011	19.864	0.138	0.138	0.000	0.000	0.000	0.000
28	A	67	GLY	0	0.023	0.003	18.294	-0.437	-0.437	0.000	0.000	0.000	0.000
29	A	68	THR	0	-0.100	-0.052	13.763	0.955	0.955	0.000	0.000	0.000	0.000
30	A	69	LEU	0	0.057	0.029	13.612	-0.841	-0.841	0.000	0.000	0.000	0.000
31	A	70	GLN	0	-0.041	-0.006	8.187	0.603	0.603	0.000	0.000	0.000	0.000
32	A	71	THR	0	-0.033	-0.014	9.830	-1.136	-1.136	0.000	0.000	0.000	0.000
33	A	72	ARG	1	0.933	0.944	10.207	-18.500	-18.500	0.000	0.000	0.000	0.000
34	A	73	ASN	0	-0.025	-0.010	9.378	3.425	3.425	0.000	0.000	0.000	0.000
35	A	74	TYR	0	-0.032	-0.049	7.877	2.092	2.092	0.000	0.000	0.000	0.000
36	A	75	GLY	0	0.037	0.035	5.772	1.030	1.030	0.000	0.000	0.000	0.000
37	A	76	LYS	1	0.891	0.949	6.614	-28.264	-28.264	0.000	0.000	0.000	0.000
38	A	77	VAL	0	0.038	0.016	8.471	0.172	0.172	0.000	0.000	0.000	0.000
39	A	78	TYR	0	-0.020	-0.028	11.079	-1.354	-1.354	0.000	0.000	0.000	0.000
40	A	79	VAL	0	0.010	0.011	12.765	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	80	ALA	0	-0.008	-0.014	16.181	-0.434	-0.434	0.000	0.000	0.000	0.000
42	A	81	GLY	0	0.029	0.013	17.651	-0.398	-0.398	0.000	0.000	0.000	0.000
43	A	82	GLN	0	0.037	0.036	21.086	0.396	0.396	0.000	0.000	0.000	0.000
44	A	83	GLY	0	0.017	0.002	23.367	-0.136	-0.136	0.000	0.000	0.000	0.000
45	A	84	THR	0	-0.080	-0.041	17.895	0.007	0.007	0.000	0.000	0.000	0.000
46	A	85	SER	0	0.044	0.021	20.473	0.306	0.306	0.000	0.000	0.000	0.000
47	A	86	ASP	-1	-0.706	-0.860	17.929	14.586	14.586	0.000	0.000	0.000	0.000
48	A	87	SER	0	-0.035	-0.021	16.665	0.763	0.763	0.000	0.000	0.000	0.000
49	A	88	GLU	-1	-0.862	-0.946	16.617	14.808	14.808	0.000	0.000	0.000	0.000
50	A	89	LEU	0	-0.016	-0.007	14.120	0.887	0.887	0.000	0.000	0.000	0.000
51	A	90	VAL	0	-0.010	-0.011	11.821	1.054	1.054	0.000	0.000	0.000	0.000
52	A	91	LYS	1	0.864	0.944	11.250	-13.739	-13.739	0.000	0.000	0.000	0.000
53	A	92	LYS	1	0.870	0.959	12.264	-15.503	-15.503	0.000	0.000	0.000	0.000
54	A	93	LYS	1	0.972	0.980	9.932	-18.485	-18.485	0.000	0.000	0.000	0.000
55	A	94	GLY	0	-0.016	-0.025	8.008	-0.796	-0.796	0.000	0.000	0.000	0.000
56	A	95	ASP	-1	-0.810	-0.873	3.076	43.458	44.859	0.072	-0.777	-0.696	-0.007
57	A	96	ILE	0	0.005	0.004	5.536	-0.654	-0.654	0.000	0.000	0.000	0.000
58	A	97	ILE	0	-0.068	-0.020	8.843	-1.011	-1.011	0.000	0.000	0.000	0.000
59	A	98	LEU	0	0.000	0.007	11.846	-0.573	-0.573	0.000	0.000	0.000	0.000
60	A	99	THR	0	-0.022	-0.006	15.380	-0.315	-0.315	0.000	0.000	0.000	0.000
61	A	100	SER	0	0.056	0.039	18.834	0.142	0.142	0.000	0.000	0.000	0.000
62	A	101	LEU	0	-0.044	-0.020	21.921	0.017	0.017	0.000	0.000	0.000	0.000
63	A	102	LEU	0	-0.001	-0.009	24.828	-0.157	-0.157	0.000	0.000	0.000	0.000
64	A	103	GLY	0	0.035	0.025	28.497	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	104	ASP	-1	-0.890	-0.964	30.998	8.306	8.306	0.000	0.000	0.000	0.000
66	A	105	GLY	0	-0.027	-0.011	32.391	0.059	0.059	0.000	0.000	0.000	0.000
67	A	106	ASP	-1	-0.872	-0.917	27.194	10.458	10.458	0.000	0.000	0.000	0.000
68	A	107	HIS	1	0.726	0.848	28.882	-9.160	-9.160	0.000	0.000	0.000	0.000
69	A	108	THR	0	-0.107	-0.073	26.902	-0.060	-0.060	0.000	0.000	0.000	0.000
70	A	109	LEU	0	-0.017	-0.012	29.962	-0.158	-0.158	0.000	0.000	0.000	0.000
71	A	110	ASN	0	-0.046	-0.023	32.716	0.068	0.068	0.000	0.000	0.000	0.000
72	A	111	VAL	0	-0.009	0.015	33.670	-0.061	-0.061	0.000	0.000	0.000	0.000
73	A	112	ASN	0	0.016	-0.001	36.570	-0.110	-0.110	0.000	0.000	0.000	0.000
74	A	113	LYS	1	0.903	0.940	35.597	-8.120	-8.120	0.000	0.000	0.000	0.000
75	A	114	ALA	0	-0.054	-0.009	39.603	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	115	GLU	-1	-0.924	-0.955	41.350	6.731	6.731	0.000	0.000	0.000	0.000
77	A	116	SER	0	-0.041	-0.025	37.478	0.133	0.133	0.000	0.000	0.000	0.000
78	A	117	LYS	1	0.956	1.002	37.751	-6.777	-6.777	0.000	0.000	0.000	0.000
79	A	118	GLU	-1	-0.884	-0.922	35.881	7.909	7.909	0.000	0.000	0.000	0.000
80	A	119	LEU	0	0.002	-0.001	31.281	0.016	0.016	0.000	0.000	0.000	0.000
81	A	120	GLU	-1	-0.728	-0.841	27.758	9.991	9.991	0.000	0.000	0.000	0.000
82	A	121	LEU	0	-0.013	0.007	21.452	0.062	0.062	0.000	0.000	0.000	0.000
83	A	122	TYR	0	0.039	0.022	23.799	0.317	0.317	0.000	0.000	0.000	0.000
84	A	123	ALA	0	-0.003	-0.011	19.266	0.067	0.067	0.000	0.000	0.000	0.000
85	A	124	ARG	1	0.818	0.895	18.097	-13.510	-13.510	0.000	0.000	0.000	0.000
86	A	125	VAL	0	0.035	-0.006	12.860	0.436	0.436	0.000	0.000	0.000	0.000
87	A	126	TYR	0	-0.025	-0.010	8.812	-0.142	-0.142	0.000	0.000	0.000	0.000
88	A	127	ASN	0	0.001	0.005	8.094	3.364	3.364	0.000	0.000	0.000	0.000
89	A	128	ASN	0	-0.016	-0.011	5.684	-0.374	-0.374	0.000	0.000	0.000	0.000
90	A	129	THR	0	0.045	0.031	3.541	4.458	5.150	0.031	-0.298	-0.424	0.001
91	A	130	LYS	1	0.907	0.953	1.943	-71.971	-71.464	3.744	-2.395	-1.855	0.019
92	A	131	ARG	1	0.887	0.917	5.846	-27.660	-27.611	-0.001	0.000	-0.048	0.000
93	A	132	ASP	-1	-0.796	-0.868	9.221	19.765	19.765	0.000	0.000	0.000	0.000
94	A	133	ILE	0	0.021	0.022	8.925	0.661	0.661	0.000	0.000	0.000	0.000
95	A	134	THR	0	0.025	0.017	13.057	-1.143	-1.143	0.000	0.000	0.000	0.000
96	A	135	VAL	0	-0.018	-0.007	16.201	0.440	0.440	0.000	0.000	0.000	0.000
97	A	136	ASP	-1	-0.817	-0.889	18.162	14.261	14.261	0.000	0.000	0.000	0.000
98	A	137	SER	0	-0.054	-0.038	21.185	-0.722	-0.722	0.000	0.000	0.000	0.000
99	A	138	VAL	0	0.023	0.005	21.827	0.620	0.620	0.000	0.000	0.000	0.000
100	A	139	SER	0	-0.025	-0.012	24.014	-0.493	-0.493	0.000	0.000	0.000	0.000
101	A	140	LEU	0	0.022	0.006	25.734	0.409	0.409	0.000	0.000	0.000	0.000
102	A	141	SER	0	0.004	0.009	28.292	-0.335	-0.335	0.000	0.000	0.000	0.000
103	A	142	PRO	0	0.009	0.022	29.830	0.265	0.265	0.000	0.000	0.000	0.000
104	A	143	GLY	0	-0.002	-0.012	31.125	0.166	0.166	0.000	0.000	0.000	0.000
105	A	144	LEU	0	-0.057	-0.030	31.704	-0.265	-0.265	0.000	0.000	0.000	0.000
106	A	145	ASN	0	0.050	0.046	34.307	0.166	0.166	0.000	0.000	0.000	0.000
107	A	146	ALA	0	0.016	-0.006	36.864	0.089	0.089	0.000	0.000	0.000	0.000
108	A	147	THR	0	-0.023	-0.033	38.557	0.024	0.024	0.000	0.000	0.000	0.000
109	A	148	GLY	0	-0.002	0.006	36.831	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	149	ARG	1	0.865	0.922	37.755	-7.427	-7.427	0.000	0.000	0.000	0.000
111	A	150	GLU	-1	-0.869	-0.921	39.037	7.085	7.085	0.000	0.000	0.000	0.000
112	A	151	PHE	0	-0.006	-0.006	35.899	0.222	0.222	0.000	0.000	0.000	0.000
113	A	152	SER	0	0.035	0.021	36.597	-0.286	-0.286	0.000	0.000	0.000	0.000
114	A	153	ALA	0	0.000	-0.003	37.392	0.187	0.187	0.000	0.000	0.000	0.000
115	A	154	ASN	0	-0.014	-0.015	37.828	-0.235	-0.235	0.000	0.000	0.000	0.000
116	A	155	LYS	1	0.949	0.979	37.519	-6.943	-6.943	0.000	0.000	0.000	0.000
117	A	156	PHE	0	0.032	0.015	31.858	0.021	0.021	0.000	0.000	0.000	0.000
118	A	157	VAL	0	-0.011	0.009	34.846	0.050	0.050	0.000	0.000	0.000	0.000
119	A	158	LEU	0	-0.016	-0.014	28.307	0.093	0.093	0.000	0.000	0.000	0.000
120	A	159	TYR	0	-0.020	-0.004	28.456	-0.095	-0.095	0.000	0.000	0.000	0.000
121	A	160	PHE	0	0.006	-0.024	21.141	0.287	0.287	0.000	0.000	0.000	0.000
122	A	161	LYS	1	0.956	0.997	25.444	-11.038	-11.038	0.000	0.000	0.000	0.000
123	A	162	PRO	0	0.037	0.018	22.582	0.324	0.324	0.000	0.000	0.000	0.000
124	A	163	THR	0	-0.045	-0.016	18.739	-0.377	-0.377	0.000	0.000	0.000	0.000
125	A	164	VAL	0	-0.018	-0.004	16.289	0.645	0.645	0.000	0.000	0.000	0.000
126	A	165	LEU	0	-0.010	-0.007	13.052	-0.347	-0.347	0.000	0.000	0.000	0.000
127	A	166	LYS	1	0.853	0.914	12.951	-15.624	-15.624	0.000	0.000	0.000	0.000
128	A	167	LYS	1	0.972	0.991	8.453	-23.960	-23.960	0.000	0.000	0.000	0.000
129	A	168	ASN	0	-0.060	-0.027	8.214	-0.495	-0.495	0.000	0.000	0.000	0.000
130	A	169	ARG	1	0.940	0.975	10.216	-17.567	-17.567	0.000	0.000	0.000	0.000
131	A	170	ILE	0	0.007	0.012	12.725	0.954	0.954	0.000	0.000	0.000	0.000
132	A	171	ASN	0	-0.076	-0.035	13.501	-1.226	-1.226	0.000	0.000	0.000	0.000
133	A	172	THR	0	0.044	0.020	17.039	0.239	0.239	0.000	0.000	0.000	0.000
134	A	173	LEU	0	-0.023	-0.001	17.438	0.184	0.184	0.000	0.000	0.000	0.000
135	A	174	VAL	0	0.023	0.014	20.492	-0.116	-0.116	0.000	0.000	0.000	0.000
136	A	175	PHE	0	-0.027	-0.019	23.787	0.214	0.214	0.000	0.000	0.000	0.000
137	A	176	GLY	0	0.020	0.019	26.290	-0.085	-0.085	0.000	0.000	0.000	0.000
138	A	177	ALA	0	-0.023	-0.013	29.922	0.125	0.125	0.000	0.000	0.000	0.000
139	A	178	THR	0	0.012	0.015	32.256	-0.105	-0.105	0.000	0.000	0.000	0.000
140	A	179	PHE	0	-0.044	-0.043	32.502	0.059	0.059	0.000	0.000	0.000	0.000
141	A	180	ASP	-1	-0.861	-0.927	37.885	7.163	7.163	0.000	0.000	0.000	0.000
142	A	181	GLU	-1	-0.960	-0.992	40.810	6.663	6.663	0.000	0.000	0.000	0.000
143	A	182	ASP	-1	-0.830	-0.920	39.779	7.361	7.361	0.000	0.000	0.000	0.000
144	A	183	ILE	0	-0.076	-0.031	34.295	0.079	0.079	0.000	0.000	0.000	0.000
145	A	184	ASP	-1	-0.784	-0.865	37.709	7.430	7.430	0.000	0.000	0.000	0.000
146	A	185	ASP	-1	-0.935	-0.988	37.061	8.238	8.238	0.000	0.000	0.000	0.000
147	A	186	THR	0	-0.139	-0.096	37.810	0.102	0.102	0.000	0.000	0.000	0.000
148	A	187	ASN	0	-0.010	-0.009	37.141	0.219	0.219	0.000	0.000	0.000	0.000
149	A	188	ARG	1	0.948	0.988	31.614	-8.804	-8.804	0.000	0.000	0.000	0.000
150	A	189	HIS	0	-0.064	-0.033	28.104	0.445	0.445	0.000	0.000	0.000	0.000
151	A	190	TYR	0	0.041	0.022	28.615	-0.182	-0.182	0.000	0.000	0.000	0.000
152	A	191	LEU	0	-0.023	-0.008	25.786	0.391	0.391	0.000	0.000	0.000	0.000
153	A	192	LEU	0	0.002	-0.004	21.113	-0.214	-0.214	0.000	0.000	0.000	0.000
154	A	193	SER	0	-0.013	-0.012	21.720	0.420	0.420	0.000	0.000	0.000	0.000
155	A	194	MET	0	-0.015	-0.006	16.854	-0.412	-0.412	0.000	0.000	0.000	0.000
156	A	195	ARG	1	0.934	0.982	18.630	-14.026	-14.026	0.000	0.000	0.000	0.000
157	A	196	PHE	0	-0.007	-0.008	12.119	-0.181	-0.181	0.000	0.000	0.000	0.000
158	A	197	SER	0	-0.010	-0.046	15.525	0.278	0.278	0.000	0.000	0.000	0.000
159	A	198	PRO	0	0.020	0.015	13.012	0.276	0.276	0.000	0.000	0.000	0.000
160	A	199	GLY	0	-0.044	-0.014	13.684	-1.012	-1.012	0.000	0.000	0.000	0.000
161	A	200	ASN	0	-0.084	-0.068	15.504	-0.446	-0.446	0.000	0.000	0.000	0.000
162	A	201	ASP	-1	-0.878	-0.915	17.987	13.703	13.703	0.000	0.000	0.000	0.000
163	A	202	LEU	0	-0.020	-0.020	21.388	-0.109	-0.109	0.000	0.000	0.000	0.000
164	A	203	PHE	0	-0.009	-0.005	24.173	-0.225	-0.225	0.000	0.000	0.000	0.000
165	A	204	LYS	1	0.985	0.992	27.929	-9.881	-9.881	0.000	0.000	0.000	0.000
166	A	205	VAL	0	-0.039	-0.019	29.827	-0.189	-0.189	0.000	0.000	0.000	0.000
167	A	206	GLY	0	0.000	0.008	33.344	0.027	0.027	0.000	0.000	0.000	0.000
168	A	207	GLU	-1	-0.936	-0.972	36.166	7.906	7.906	0.000	0.000	0.000	0.000
169	A	208	LYS	1	0.964	0.989	39.560	-7.667	-7.667	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:ASP)