FMO DATABASE

FMODB ID: 89RGY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1674246.550412
FMO2-HF: Nuclear repulsion	1609318.769254
FMO2-HF: Total energy	-64927.781158
FMO2-MP2: Total energy	-65121.265389

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.
-159.05	-158.801	19.298	-10.83	-8.714	0.08

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 : -0.861 / q_NPA : -0.939

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	-0.001	-0.018	3.842	-4.721	-3.291	-0.018	-0.655	-0.757	0.002
4	A	43	PRO	0	0.029	0.035	6.616	-2.005	-2.005	0.000	0.000	0.000	0.000
5	A	44	VAL	0	-0.002	-0.023	9.789	-1.085	-1.085	0.000	0.000	0.000	0.000
6	A	45	GLU	-1	-0.795	-0.873	13.117	17.853	17.853	0.000	0.000	0.000	0.000
7	A	46	SER	0	-0.020	-0.009	14.205	0.740	0.740	0.000	0.000	0.000	0.000
8	A	47	GLU	-1	-0.810	-0.894	13.249	21.409	21.409	0.000	0.000	0.000	0.000
9	A	48	ILE	0	-0.003	0.002	16.415	-0.163	-0.163	0.000	0.000	0.000	0.000
10	A	49	ILE	0	-0.020	-0.005	13.603	0.566	0.566	0.000	0.000	0.000	0.000
11	A	50	ASN	0	0.003	0.005	17.179	-1.003	-1.003	0.000	0.000	0.000	0.000
12	A	51	LEU	0	0.010	0.004	16.551	0.423	0.423	0.000	0.000	0.000	0.000
13	A	52	THR	0	0.025	0.021	20.646	-0.336	-0.336	0.000	0.000	0.000	0.000
14	A	53	ILE	0	-0.038	-0.020	23.210	0.326	0.326	0.000	0.000	0.000	0.000
15	A	54	ASN	0	0.007	0.011	25.589	-0.604	-0.604	0.000	0.000	0.000	0.000
16	A	55	GLY	0	0.040	0.027	28.876	0.185	0.185	0.000	0.000	0.000	0.000
17	A	56	VAL	0	-0.046	-0.037	29.968	-0.099	-0.099	0.000	0.000	0.000	0.000
18	A	57	ALA	0	0.059	0.028	32.670	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	58	ARG	1	0.965	0.977	36.056	-7.573	-7.573	0.000	0.000	0.000	0.000
20	A	59	GLY	0	0.055	0.028	33.273	0.198	0.198	0.000	0.000	0.000	0.000
21	A	60	ASN	0	-0.038	-0.012	33.005	0.129	0.129	0.000	0.000	0.000	0.000
22	A	61	HIS	0	-0.026	-0.013	28.120	0.000	0.000	0.000	0.000	0.000	0.000
23	A	62	PHE	0	0.014	0.003	26.488	-0.137	-0.137	0.000	0.000	0.000	0.000
24	A	63	ASN	0	-0.009	-0.027	25.340	0.508	0.508	0.000	0.000	0.000	0.000
25	A	64	PHE	0	0.011	-0.014	19.249	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	65	VAL	0	-0.013	0.010	22.779	-0.376	-0.376	0.000	0.000	0.000	0.000
27	A	66	ASN	0	-0.026	-0.008	19.862	0.136	0.136	0.000	0.000	0.000	0.000
28	A	67	GLY	0	0.019	0.002	18.296	-0.438	-0.438	0.000	0.000	0.000	0.000
29	A	68	THR	0	-0.083	-0.045	13.769	0.896	0.896	0.000	0.000	0.000	0.000
30	A	69	LEU	0	0.053	0.030	13.602	-0.728	-0.728	0.000	0.000	0.000	0.000
31	A	70	GLN	0	-0.008	0.014	8.170	0.462	0.462	0.000	0.000	0.000	0.000
32	A	71	THR	0	-0.037	-0.018	9.862	-1.013	-1.013	0.000	0.000	0.000	0.000
33	A	72	ARG	1	0.840	0.893	10.603	-18.086	-18.086	0.000	0.000	0.000	0.000
34	A	73	ASN	0	-0.070	-0.049	10.097	3.215	3.215	0.000	0.000	0.000	0.000
35	A	74	TYR	0	-0.035	-0.060	7.839	2.232	2.232	0.000	0.000	0.000	0.000
36	A	75	GLY	0	0.039	0.037	5.755	0.957	0.957	0.000	0.000	0.000	0.000
37	A	76	LYS	1	0.835	0.922	6.658	-27.359	-27.359	0.000	0.000	0.000	0.000
38	A	77	VAL	0	0.031	0.014	8.465	0.448	0.448	0.000	0.000	0.000	0.000
39	A	78	TYR	0	-0.005	-0.025	11.069	-1.179	-1.179	0.000	0.000	0.000	0.000
40	A	79	VAL	0	0.010	0.009	12.765	0.039	0.039	0.000	0.000	0.000	0.000
41	A	80	ALA	0	0.007	-0.004	16.167	-0.445	-0.445	0.000	0.000	0.000	0.000
42	A	81	GLY	0	0.035	0.016	17.656	-0.397	-0.397	0.000	0.000	0.000	0.000
43	A	82	GLN	0	0.039	0.035	21.090	0.370	0.370	0.000	0.000	0.000	0.000
44	A	83	GLY	0	0.018	0.004	23.355	-0.133	-0.133	0.000	0.000	0.000	0.000
45	A	84	THR	0	-0.079	-0.035	17.819	0.021	0.021	0.000	0.000	0.000	0.000
46	A	85	SER	0	0.047	0.021	20.476	0.317	0.317	0.000	0.000	0.000	0.000
47	A	86	ASP	-1	-0.715	-0.863	17.938	14.566	14.566	0.000	0.000	0.000	0.000
48	A	87	SER	0	0.007	-0.006	16.668	0.623	0.623	0.000	0.000	0.000	0.000
49	A	88	GLU	-1	-0.843	-0.916	16.616	14.928	14.928	0.000	0.000	0.000	0.000
50	A	89	LEU	0	-0.008	0.000	14.032	0.801	0.801	0.000	0.000	0.000	0.000
51	A	90	VAL	0	-0.002	-0.005	11.808	0.920	0.920	0.000	0.000	0.000	0.000
52	A	91	LYS	1	0.838	0.916	11.248	-13.809	-13.809	0.000	0.000	0.000	0.000
53	A	92	LYS	1	0.813	0.927	12.410	-15.198	-15.198	0.000	0.000	0.000	0.000
54	A	93	LYS	1	0.972	0.982	9.953	-18.046	-18.046	0.000	0.000	0.000	0.000
55	A	94	GLY	0	-0.005	-0.020	8.025	-0.910	-0.910	0.000	0.000	0.000	0.000
56	A	95	ASP	-1	-0.825	-0.890	2.958	40.426	41.833	0.107	-0.785	-0.728	-0.008
57	A	96	ILE	0	-0.002	-0.003	5.532	-0.136	-0.136	0.000	0.000	0.000	0.000
58	A	97	ILE	0	-0.062	-0.015	8.829	-1.096	-1.096	0.000	0.000	0.000	0.000
59	A	98	LEU	0	0.000	0.013	11.841	-0.460	-0.460	0.000	0.000	0.000	0.000
60	A	99	THR	0	-0.024	-0.016	15.371	-0.328	-0.328	0.000	0.000	0.000	0.000
61	A	100	SER	0	0.057	0.047	18.828	0.180	0.180	0.000	0.000	0.000	0.000
62	A	101	LEU	0	-0.049	-0.024	21.820	0.009	0.009	0.000	0.000	0.000	0.000
63	A	102	LEU	0	0.007	-0.003	24.821	-0.172	-0.172	0.000	0.000	0.000	0.000
64	A	103	GLY	0	0.022	0.013	28.490	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	104	ASP	-1	-0.809	-0.908	30.990	8.241	8.241	0.000	0.000	0.000	0.000
66	A	105	GLY	0	-0.026	-0.010	32.384	0.067	0.067	0.000	0.000	0.000	0.000
67	A	106	ASP	-1	-0.872	-0.922	26.848	10.664	10.664	0.000	0.000	0.000	0.000
68	A	107	HIS	1	0.754	0.854	28.868	-9.143	-9.143	0.000	0.000	0.000	0.000
69	A	108	THR	0	-0.095	-0.066	26.807	-0.060	-0.060	0.000	0.000	0.000	0.000
70	A	109	LEU	0	-0.021	-0.015	29.941	-0.152	-0.152	0.000	0.000	0.000	0.000
71	A	110	ASN	0	-0.055	-0.028	32.693	0.024	0.024	0.000	0.000	0.000	0.000
72	A	111	VAL	0	-0.010	0.010	33.597	-0.061	-0.061	0.000	0.000	0.000	0.000
73	A	112	ASN	0	0.021	-0.003	36.550	-0.099	-0.099	0.000	0.000	0.000	0.000
74	A	113	LYS	1	0.814	0.886	35.852	-7.980	-7.980	0.000	0.000	0.000	0.000
75	A	114	ALA	0	-0.070	-0.018	39.588	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	115	GLU	-1	-0.906	-0.944	41.343	6.703	6.703	0.000	0.000	0.000	0.000
77	A	116	SER	0	-0.039	-0.032	37.403	0.134	0.134	0.000	0.000	0.000	0.000
78	A	117	LYS	1	0.885	0.950	37.734	-6.723	-6.723	0.000	0.000	0.000	0.000
79	A	118	GLU	-1	-0.878	-0.919	35.861	7.860	7.860	0.000	0.000	0.000	0.000
80	A	119	LEU	0	-0.002	-0.008	31.294	0.024	0.024	0.000	0.000	0.000	0.000
81	A	120	GLU	-1	-0.736	-0.847	27.702	9.962	9.962	0.000	0.000	0.000	0.000
82	A	121	LEU	0	-0.022	0.002	21.538	0.044	0.044	0.000	0.000	0.000	0.000
83	A	122	TYR	0	0.025	0.017	24.301	0.247	0.247	0.000	0.000	0.000	0.000
84	A	123	ALA	0	0.001	-0.008	19.295	0.063	0.063	0.000	0.000	0.000	0.000
85	A	124	ARG	1	0.823	0.899	17.977	-13.626	-13.626	0.000	0.000	0.000	0.000
86	A	125	VAL	0	0.029	-0.012	12.895	0.400	0.400	0.000	0.000	0.000	0.000
87	A	126	TYR	0	-0.038	-0.033	8.482	-0.681	-0.681	0.000	0.000	0.000	0.000
88	A	127	ASN	0	0.000	0.010	8.080	3.269	3.269	0.000	0.000	0.000	0.000
89	A	128	ASN	0	-0.002	0.005	4.138	-3.115	-2.986	-0.001	-0.010	-0.118	0.000
90	A	129	THR	0	0.035	0.017	3.507	4.825	5.500	0.030	-0.281	-0.423	0.001
91	A	130	LYS	1	0.809	0.891	1.778	-123.663	-127.107	19.181	-9.099	-6.638	0.085
92	A	131	ARG	1	0.885	0.935	5.846	-28.731	-28.679	-0.001	0.000	-0.050	0.000
93	A	132	ASP	-1	-0.801	-0.876	9.221	20.338	20.338	0.000	0.000	0.000	0.000
94	A	133	ILE	0	0.022	0.024	8.738	0.598	0.598	0.000	0.000	0.000	0.000
95	A	134	THR	0	0.019	0.015	13.017	-1.134	-1.134	0.000	0.000	0.000	0.000
96	A	135	VAL	0	-0.007	-0.002	16.194	0.379	0.379	0.000	0.000	0.000	0.000
97	A	136	ASP	-1	-0.750	-0.854	18.125	14.270	14.270	0.000	0.000	0.000	0.000
98	A	137	SER	0	-0.026	-0.029	21.146	-0.672	-0.672	0.000	0.000	0.000	0.000
99	A	138	VAL	0	0.016	0.003	21.659	0.587	0.587	0.000	0.000	0.000	0.000
100	A	139	SER	0	-0.026	-0.008	23.982	-0.483	-0.483	0.000	0.000	0.000	0.000
101	A	140	LEU	0	0.029	0.013	25.706	0.375	0.375	0.000	0.000	0.000	0.000
102	A	141	SER	0	0.015	0.015	28.266	-0.326	-0.326	0.000	0.000	0.000	0.000
103	A	142	PRO	0	0.005	0.016	29.809	0.249	0.249	0.000	0.000	0.000	0.000
104	A	143	GLY	0	-0.017	-0.018	31.123	0.151	0.151	0.000	0.000	0.000	0.000
105	A	144	LEU	0	-0.059	-0.031	31.688	-0.247	-0.247	0.000	0.000	0.000	0.000
106	A	145	ASN	0	0.028	0.008	34.295	0.160	0.160	0.000	0.000	0.000	0.000
107	A	146	ALA	0	0.022	0.002	36.854	0.084	0.084	0.000	0.000	0.000	0.000
108	A	147	THR	0	-0.018	-0.014	38.549	0.027	0.027	0.000	0.000	0.000	0.000
109	A	148	GLY	0	-0.006	0.003	36.820	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	149	ARG	1	0.860	0.919	37.751	-7.255	-7.255	0.000	0.000	0.000	0.000
111	A	150	GLU	-1	-0.843	-0.896	39.014	6.985	6.985	0.000	0.000	0.000	0.000
112	A	151	PHE	0	-0.013	-0.014	35.862	0.210	0.210	0.000	0.000	0.000	0.000
113	A	152	SER	0	0.031	0.019	36.507	-0.275	-0.275	0.000	0.000	0.000	0.000
114	A	153	ALA	0	0.003	-0.005	37.370	0.185	0.185	0.000	0.000	0.000	0.000
115	A	154	ASN	0	-0.014	-0.015	37.846	-0.210	-0.210	0.000	0.000	0.000	0.000
116	A	155	LYS	1	0.897	0.937	37.495	-6.854	-6.854	0.000	0.000	0.000	0.000
117	A	156	PHE	0	0.027	0.010	31.739	0.025	0.025	0.000	0.000	0.000	0.000
118	A	157	VAL	0	-0.018	0.007	34.836	0.045	0.045	0.000	0.000	0.000	0.000
119	A	158	LEU	0	-0.015	-0.010	28.227	0.090	0.090	0.000	0.000	0.000	0.000
120	A	159	TYR	0	-0.018	-0.006	28.681	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	160	PHE	0	0.006	-0.024	21.185	0.285	0.285	0.000	0.000	0.000	0.000
122	A	161	LYS	1	0.963	1.001	25.385	-11.219	-11.219	0.000	0.000	0.000	0.000
123	A	162	PRO	0	0.026	0.011	22.493	0.329	0.329	0.000	0.000	0.000	0.000
124	A	163	THR	0	-0.048	-0.018	18.783	-0.332	-0.332	0.000	0.000	0.000	0.000
125	A	164	VAL	0	-0.021	-0.005	16.110	0.619	0.619	0.000	0.000	0.000	0.000
126	A	165	LEU	0	-0.002	0.001	13.101	-0.314	-0.314	0.000	0.000	0.000	0.000
127	A	166	LYS	1	0.864	0.912	12.918	-15.695	-15.695	0.000	0.000	0.000	0.000
128	A	167	LYS	1	0.942	0.978	8.503	-24.326	-24.326	0.000	0.000	0.000	0.000
129	A	168	ASN	0	-0.055	-0.028	7.897	-0.046	-0.046	0.000	0.000	0.000	0.000
130	A	169	ARG	1	0.936	0.977	10.241	-17.733	-17.733	0.000	0.000	0.000	0.000
131	A	170	ILE	0	0.006	0.013	12.710	0.868	0.868	0.000	0.000	0.000	0.000
132	A	171	ASN	0	-0.083	-0.041	13.466	-1.230	-1.230	0.000	0.000	0.000	0.000
133	A	172	THR	0	0.054	0.020	17.020	0.234	0.234	0.000	0.000	0.000	0.000
134	A	173	LEU	0	-0.026	-0.001	17.341	0.197	0.197	0.000	0.000	0.000	0.000
135	A	174	VAL	0	0.022	0.014	20.468	-0.120	-0.120	0.000	0.000	0.000	0.000
136	A	175	PHE	0	-0.032	-0.016	23.776	0.219	0.219	0.000	0.000	0.000	0.000
137	A	176	GLY	0	0.021	0.021	26.264	-0.081	-0.081	0.000	0.000	0.000	0.000
138	A	177	ALA	0	-0.021	-0.013	29.897	0.123	0.123	0.000	0.000	0.000	0.000
139	A	178	THR	0	0.035	0.024	32.231	0.026	0.026	0.000	0.000	0.000	0.000
140	A	179	PHE	0	-0.042	-0.037	32.574	0.039	0.039	0.000	0.000	0.000	0.000
141	A	180	ASP	-1	-0.824	-0.889	37.862	7.076	7.076	0.000	0.000	0.000	0.000
142	A	181	GLU	-1	-0.899	-0.956	40.762	6.546	6.546	0.000	0.000	0.000	0.000
143	A	182	ASP	-1	-0.825	-0.907	39.759	7.274	7.274	0.000	0.000	0.000	0.000
144	A	183	ILE	0	-0.062	-0.019	34.257	0.061	0.061	0.000	0.000	0.000	0.000
145	A	184	ASP	-1	-0.789	-0.881	37.693	7.289	7.289	0.000	0.000	0.000	0.000
146	A	185	ASP	-1	-0.887	-0.953	36.833	8.184	8.184	0.000	0.000	0.000	0.000
147	A	186	THR	0	-0.133	-0.076	37.801	0.094	0.094	0.000	0.000	0.000	0.000
148	A	187	ASN	0	-0.025	-0.013	37.165	0.234	0.234	0.000	0.000	0.000	0.000
149	A	188	ARG	1	0.904	0.952	31.927	-8.605	-8.605	0.000	0.000	0.000	0.000
150	A	189	HIS	0	-0.072	-0.035	28.271	0.458	0.458	0.000	0.000	0.000	0.000
151	A	190	TYR	0	0.055	0.027	28.754	-0.171	-0.171	0.000	0.000	0.000	0.000
152	A	191	LEU	0	-0.031	-0.011	25.762	0.372	0.372	0.000	0.000	0.000	0.000
153	A	192	LEU	0	0.006	-0.003	21.304	-0.206	-0.206	0.000	0.000	0.000	0.000
154	A	193	SER	0	-0.008	-0.009	21.690	0.354	0.354	0.000	0.000	0.000	0.000
155	A	194	MET	0	-0.014	-0.007	16.638	-0.374	-0.374	0.000	0.000	0.000	0.000
156	A	195	ARG	1	0.851	0.924	18.597	-13.870	-13.870	0.000	0.000	0.000	0.000
157	A	196	PHE	0	-0.007	-0.009	11.967	-0.127	-0.127	0.000	0.000	0.000	0.000
158	A	197	SER	0	-0.032	-0.037	15.516	0.219	0.219	0.000	0.000	0.000	0.000
159	A	198	PRO	0	0.031	0.019	12.908	0.357	0.357	0.000	0.000	0.000	0.000
160	A	199	GLY	0	-0.016	-0.004	13.641	-0.979	-0.979	0.000	0.000	0.000	0.000
161	A	200	ASN	0	-0.090	-0.073	15.504	-0.443	-0.443	0.000	0.000	0.000	0.000
162	A	201	ASP	-1	-0.893	-0.921	17.987	14.266	14.266	0.000	0.000	0.000	0.000
163	A	202	LEU	0	-0.001	-0.010	21.388	-0.152	-0.152	0.000	0.000	0.000	0.000
164	A	203	PHE	0	-0.005	-0.004	24.133	-0.207	-0.207	0.000	0.000	0.000	0.000
165	A	204	LYS	1	0.980	0.991	27.888	-9.831	-9.831	0.000	0.000	0.000	0.000
166	A	205	VAL	0	-0.029	-0.016	29.827	-0.192	-0.192	0.000	0.000	0.000	0.000
167	A	206	GLY	0	-0.001	0.008	33.343	0.034	0.034	0.000	0.000	0.000	0.000
168	A	207	GLU	-1	-0.828	-0.904	36.166	7.857	7.857	0.000	0.000	0.000	0.000
169	A	208	LYS	1	0.849	0.917	38.855	-7.901	-7.901	0.000	0.000	0.000	0.000

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