FMO DATABASE

FMODB ID: 4JGZN

Calculation Name: 5HU4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HU4

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Y8H5

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	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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1365074.38783
FMO2-HF: Nuclear repulsion	1308116.337347
FMO2-HF: Total energy	-56958.050483
FMO2-MP2: Total energy	-57122.510485

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:7:ASP)

Summations of interaction energy for fragment #1(A:7: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.
-45.629	-35.54	5.136	-7.355	-7.87	0.083

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.811 / q_NPA : -0.909

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	9	VAL	0	-0.046	-0.013	2.182	-32.626	-24.128	5.038	-6.638	-6.898	0.077
4	A	10	VAL	0	-0.061	-0.040	4.143	-6.441	-6.275	0.005	-0.133	-0.038	0.001
5	A	11	GLY	0	0.025	0.013	7.420	-4.789	-4.789	0.000	0.000	0.000	0.000
6	A	12	SER	0	-0.032	-0.006	8.416	5.101	5.101	0.000	0.000	0.000	0.000
7	A	13	ILE	0	-0.023	-0.018	11.029	-2.059	-2.059	0.000	0.000	0.000	0.000
8	A	14	ALA	0	0.028	0.019	14.313	0.614	0.614	0.000	0.000	0.000	0.000
9	A	15	VAL	0	-0.017	-0.012	17.211	-0.711	-0.711	0.000	0.000	0.000	0.000
10	A	16	PRO	0	0.021	0.009	20.743	-0.309	-0.309	0.000	0.000	0.000	0.000
11	A	17	SER	0	-0.091	-0.045	22.542	-0.245	-0.245	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.045	-0.031	22.285	-0.530	-0.530	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.925	-0.948	20.789	15.445	15.445	0.000	0.000	0.000	0.000
14	A	20	VAL	0	0.030	0.017	16.622	0.420	0.420	0.000	0.000	0.000	0.000
15	A	21	ASN	0	0.002	-0.019	14.361	0.253	0.253	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.026	0.003	11.610	0.677	0.677	0.000	0.000	0.000	0.000
17	A	23	LEU	0	0.042	0.027	4.967	-0.917	-0.830	-0.001	-0.001	-0.085	0.000
18	A	24	VAL	0	-0.017	-0.013	8.305	-2.526	-2.526	0.000	0.000	0.000	0.000
19	A	25	PHE	0	0.033	0.014	3.143	1.628	2.966	0.094	-0.583	-0.849	0.005
20	A	26	LYS	1	0.902	0.945	6.797	-30.059	-30.059	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.019	0.007	8.763	1.207	1.207	0.000	0.000	0.000	0.000
22	A	28	THR	0	-0.024	-0.022	10.571	1.778	1.778	0.000	0.000	0.000	0.000
23	A	29	ASN	0	0.010	0.005	9.272	-1.508	-1.508	0.000	0.000	0.000	0.000
24	A	30	THR	0	0.036	-0.006	12.509	1.285	1.285	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.005	0.017	9.586	-0.566	-0.566	0.000	0.000	0.000	0.000
26	A	32	ASN	0	-0.012	-0.026	6.822	5.083	5.083	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.051	-0.008	9.057	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.007	-0.034	11.581	-1.657	-1.657	0.000	0.000	0.000	0.000
29	A	35	ALA	0	0.007	0.020	6.803	-0.441	-0.441	0.000	0.000	0.000	0.000
30	A	36	GLY	0	0.005	-0.009	8.812	1.763	1.763	0.000	0.000	0.000	0.000
31	A	37	ALA	0	-0.022	0.014	10.033	-2.317	-2.317	0.000	0.000	0.000	0.000
32	A	38	THR	0	-0.004	-0.007	9.614	2.656	2.656	0.000	0.000	0.000	0.000
33	A	39	THR	0	0.015	0.010	10.987	-1.539	-1.539	0.000	0.000	0.000	0.000
34	A	40	MET	0	-0.027	0.010	13.085	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	41	ARG	1	0.759	0.853	16.115	-16.093	-16.093	0.000	0.000	0.000	0.000
36	A	42	SER	0	0.018	-0.001	14.911	1.262	1.262	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.862	-0.916	15.642	16.407	16.407	0.000	0.000	0.000	0.000
38	A	44	GLN	0	-0.005	0.000	15.438	-0.340	-0.340	0.000	0.000	0.000	0.000
39	A	45	VAL	0	-0.002	-0.012	16.030	1.170	1.170	0.000	0.000	0.000	0.000
40	A	46	MET	0	0.001	0.016	12.258	-1.063	-1.063	0.000	0.000	0.000	0.000
41	A	47	GLY	0	0.050	0.016	17.797	-0.548	-0.548	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.880	0.941	19.548	-15.938	-15.938	0.000	0.000	0.000	0.000
43	A	49	GLY	0	0.020	0.031	22.104	0.391	0.391	0.000	0.000	0.000	0.000
44	A	50	ASN	0	-0.016	-0.006	22.508	0.609	0.609	0.000	0.000	0.000	0.000
45	A	51	TYR	0	0.025	0.010	13.003	0.803	0.803	0.000	0.000	0.000	0.000
46	A	52	PRO	0	0.016	0.011	18.181	0.195	0.195	0.000	0.000	0.000	0.000
47	A	53	LEU	0	0.001	-0.004	12.955	1.402	1.402	0.000	0.000	0.000	0.000
48	A	54	ALA	0	0.047	0.023	15.025	-1.273	-1.273	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.057	0.035	14.048	2.198	2.198	0.000	0.000	0.000	0.000
50	A	56	HIS	0	0.045	0.036	15.297	-1.224	-1.224	0.000	0.000	0.000	0.000
51	A	57	HIS	1	0.823	0.903	17.351	-13.386	-13.386	0.000	0.000	0.000	0.000
52	A	58	MET	0	0.051	0.027	17.324	-0.312	-0.312	0.000	0.000	0.000	0.000
53	A	59	ARG	1	0.842	0.877	20.783	-12.272	-12.272	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.808	-0.859	21.155	14.045	14.045	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.765	-0.870	21.844	12.913	12.913	0.000	0.000	0.000	0.000
56	A	62	SER	0	-0.090	-0.066	21.753	0.210	0.210	0.000	0.000	0.000	0.000
57	A	63	MET	0	0.013	0.005	15.100	0.863	0.863	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.025	-0.013	12.458	-0.663	-0.663	0.000	0.000	0.000	0.000
59	A	65	PHE	0	0.008	-0.006	15.670	-0.087	-0.087	0.000	0.000	0.000	0.000
60	A	66	GLY	0	0.021	0.020	18.527	-0.891	-0.891	0.000	0.000	0.000	0.000
61	A	67	PRO	0	-0.024	0.000	19.893	-0.914	-0.914	0.000	0.000	0.000	0.000
62	A	68	ILE	0	0.014	-0.008	20.005	-0.645	-0.645	0.000	0.000	0.000	0.000
63	A	69	MET	0	-0.037	-0.008	22.936	-0.442	-0.442	0.000	0.000	0.000	0.000
64	A	70	LYS	1	0.825	0.932	24.563	-13.645	-13.645	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.029	0.006	24.747	-0.298	-0.298	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.859	0.912	27.183	-11.318	-11.318	0.000	0.000	0.000	0.000
67	A	73	LYS	1	0.901	0.969	29.457	-9.737	-9.737	0.000	0.000	0.000	0.000
68	A	74	GLY	0	-0.027	-0.011	30.620	-0.343	-0.343	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.765	-0.881	26.271	11.568	11.568	0.000	0.000	0.000	0.000
70	A	76	LYS	1	0.818	0.913	24.230	-11.441	-11.441	0.000	0.000	0.000	0.000
71	A	77	ILE	0	0.006	-0.004	19.461	0.278	0.278	0.000	0.000	0.000	0.000
72	A	78	TYR	0	-0.052	-0.036	18.794	-0.261	-0.261	0.000	0.000	0.000	0.000
73	A	79	LEU	0	0.026	-0.004	14.123	0.927	0.927	0.000	0.000	0.000	0.000
74	A	80	THR	0	0.003	-0.019	12.445	-0.860	-0.860	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.717	-0.855	11.717	21.927	21.927	0.000	0.000	0.000	0.000
76	A	82	LEU	0	-0.055	-0.026	9.382	1.390	1.390	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.822	-0.888	12.657	16.441	16.441	0.000	0.000	0.000	0.000
78	A	84	ASN	0	-0.066	-0.030	15.554	-2.283	-2.283	0.000	0.000	0.000	0.000
79	A	85	LEU	0	-0.004	0.031	16.816	1.409	1.409	0.000	0.000	0.000	0.000
80	A	86	TYR	0	-0.052	-0.058	16.380	-1.349	-1.349	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.775	-0.865	19.961	13.147	13.147	0.000	0.000	0.000	0.000
82	A	88	TYR	0	0.003	0.006	19.468	-0.316	-0.316	0.000	0.000	0.000	0.000
83	A	89	THR	0	-0.014	-0.021	24.128	0.239	0.239	0.000	0.000	0.000	0.000
84	A	90	VAL	0	-0.040	-0.017	25.330	-0.178	-0.178	0.000	0.000	0.000	0.000
85	A	91	THR	0	0.022	-0.016	27.578	-0.363	-0.363	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.878	-0.939	28.920	10.198	10.198	0.000	0.000	0.000	0.000
87	A	93	THR	0	0.006	0.001	27.912	0.364	0.364	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.813	0.918	28.587	-11.346	-11.346	0.000	0.000	0.000	0.000
89	A	95	THR	0	0.027	0.007	28.473	0.509	0.509	0.000	0.000	0.000	0.000
90	A	96	ILE	0	-0.020	0.005	26.028	-0.421	-0.421	0.000	0.000	0.000	0.000
91	A	97	ASP	-1	-0.764	-0.879	29.286	10.490	10.490	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.855	-0.928	25.420	12.153	12.153	0.000	0.000	0.000	0.000
93	A	99	THR	0	-0.055	-0.049	26.435	0.186	0.186	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.913	-0.921	28.969	10.167	10.167	0.000	0.000	0.000	0.000
95	A	101	VAL	0	0.002	-0.016	24.248	0.387	0.387	0.000	0.000	0.000	0.000
96	A	102	SER	0	-0.005	-0.014	25.495	0.472	0.472	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.046	-0.020	24.244	0.065	0.065	0.000	0.000	0.000	0.000
98	A	104	ILE	0	0.009	-0.004	20.297	0.566	0.566	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.849	-0.913	22.323	12.690	12.690	0.000	0.000	0.000	0.000
100	A	106	ASN	0	-0.001	-0.006	23.870	0.239	0.239	0.000	0.000	0.000	0.000
101	A	107	THR	0	-0.005	-0.007	24.989	-0.360	-0.360	0.000	0.000	0.000	0.000
102	A	108	LYS	1	0.908	0.941	27.350	-10.321	-10.321	0.000	0.000	0.000	0.000
103	A	109	ASP	-1	-0.778	-0.822	28.560	11.199	11.199	0.000	0.000	0.000	0.000
104	A	110	ALA	0	0.011	0.016	24.768	0.310	0.310	0.000	0.000	0.000	0.000
105	A	111	ARG	1	0.852	0.897	23.832	-11.928	-11.928	0.000	0.000	0.000	0.000
106	A	112	ILE	0	-0.019	0.005	17.285	0.684	0.684	0.000	0.000	0.000	0.000
107	A	113	THR	0	0.003	-0.022	20.243	-0.969	-0.969	0.000	0.000	0.000	0.000
108	A	114	LEU	0	-0.019	0.001	17.538	0.885	0.885	0.000	0.000	0.000	0.000
109	A	115	ILE	0	0.031	0.006	19.120	-0.973	-0.973	0.000	0.000	0.000	0.000
110	A	116	THR	0	-0.002	-0.026	19.026	0.847	0.847	0.000	0.000	0.000	0.000
111	A	117	CYS	0	0.016	0.011	20.987	-0.610	-0.610	0.000	0.000	0.000	0.000
112	A	118	ASP	-1	-0.792	-0.881	23.518	11.032	11.032	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.836	0.916	26.260	-10.837	-10.837	0.000	0.000	0.000	0.000
114	A	120	PRO	0	0.007	0.010	24.021	0.361	0.361	0.000	0.000	0.000	0.000
115	A	121	THR	0	-0.065	-0.034	24.733	0.146	0.146	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.867	-0.944	24.569	13.170	13.170	0.000	0.000	0.000	0.000
117	A	123	THR	0	-0.089	-0.063	26.257	-0.636	-0.636	0.000	0.000	0.000	0.000
118	A	124	THR	0	0.033	0.025	26.959	0.304	0.304	0.000	0.000	0.000	0.000
119	A	125	LYS	1	0.842	0.942	28.409	-9.693	-9.693	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.851	0.904	22.394	-12.726	-12.726	0.000	0.000	0.000	0.000
121	A	127	PHE	0	0.027	0.023	24.350	-0.504	-0.504	0.000	0.000	0.000	0.000
122	A	128	VAL	0	0.000	-0.011	23.914	0.668	0.668	0.000	0.000	0.000	0.000
123	A	129	ALA	0	-0.002	0.005	23.578	-0.661	-0.661	0.000	0.000	0.000	0.000
124	A	130	VAL	0	-0.006	0.003	23.465	0.634	0.634	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.048	0.020	24.523	-0.500	-0.500	0.000	0.000	0.000	0.000
126	A	132	GLH	0	-0.054	-0.050	24.886	0.496	0.496	0.000	0.000	0.000	0.000
127	A	133	LEU	0	-0.030	-0.015	22.837	0.147	0.147	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.816	-0.871	25.975	10.629	10.629	0.000	0.000	0.000	0.000
129	A	135	LYS	1	0.824	0.890	25.265	-12.175	-12.175	0.000	0.000	0.000	0.000
130	A	136	THR	0	-0.025	-0.035	21.436	0.713	0.713	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.919	-0.942	22.403	12.145	12.145	0.000	0.000	0.000	0.000
132	A	138	LYS	1	0.842	0.894	18.181	-15.636	-15.636	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.058	-0.013	14.800	-0.439	-0.439	0.000	0.000	0.000	0.000
134	A	140	THR	0	-0.007	-0.038	18.870	0.013	0.013	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.899	0.917	15.414	-18.355	-18.355	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.817	-0.877	19.748	13.661	13.661	0.000	0.000	0.000	0.000
137	A	143	LEU	0	-0.020	-0.008	20.282	0.200	0.200	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.841	-0.913	14.410	20.532	20.532	0.000	0.000	0.000	0.000
139	A	145	ASN	0	-0.053	-0.041	16.476	1.001	1.001	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.877	0.952	18.269	-13.161	-13.161	0.000	0.000	0.000	0.000
141	A	147	TYR	0	-0.024	-0.012	18.536	-0.900	-0.900	0.000	0.000	0.000	0.000
142	A	148	PHE	0	-0.021	-0.001	13.233	0.446	0.446	0.000	0.000	0.000	0.000
143	A	149	PRO	0	0.024	0.038	14.310	1.027	1.027	0.000	0.000	0.000	0.000
144	A	150	SER	0	0.031	0.010	12.692	1.170	1.170	0.000	0.000	0.000	0.000
145	A	151	LYS	1	0.933	0.970	13.430	-23.295	-23.295	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)