FMO DATABASE

FMODB ID: G5QG1

Calculation Name: 4HLL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HLL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1415225.37577
FMO2-HF: Nuclear repulsion	1357428.566998
FMO2-HF: Total energy	-57796.808772
FMO2-MP2: Total energy	-57969.827297

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:13:ASP)

Summations of interaction energy for fragment #1(A:13: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.
9.038	12.607	15.745	-8.164	-11.149	0.071

Interaction energy analysis for fragmet #1(A:13:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.882 / q_NPA : -0.960

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	15	GLY	0	0.070	0.033	2.157	-25.264	-20.212	3.066	-4.012	-4.105	0.048
4	A	16	LYS	1	0.885	0.939	1.874	-59.923	-61.991	12.652	-4.250	-6.334	0.024
5	A	17	LYS	1	1.009	1.005	3.416	-45.357	-44.959	0.028	0.102	-0.528	-0.001
6	A	18	LEU	0	0.019	0.032	5.683	-4.226	-4.226	0.000	0.000	0.000	0.000
7	A	19	LEU	0	-0.039	-0.015	5.623	-4.363	-4.363	0.000	0.000	0.000	0.000
8	A	20	GLU	-1	-0.924	-0.976	6.985	25.383	25.383	0.000	0.000	0.000	0.000
9	A	21	ALA	0	0.026	0.014	9.671	-2.269	-2.269	0.000	0.000	0.000	0.000
10	A	22	ALA	0	0.001	0.005	11.134	-1.879	-1.879	0.000	0.000	0.000	0.000
11	A	23	ARG	1	0.904	0.943	10.293	-24.198	-24.198	0.000	0.000	0.000	0.000
12	A	24	ALA	0	-0.046	-0.017	13.915	-1.285	-1.285	0.000	0.000	0.000	0.000
13	A	25	GLY	0	0.007	-0.018	15.670	-0.928	-0.928	0.000	0.000	0.000	0.000
14	A	26	GLN	0	-0.052	-0.038	13.745	0.197	0.197	0.000	0.000	0.000	0.000
15	A	27	ASP	-1	-0.843	-0.940	15.397	16.439	16.439	0.000	0.000	0.000	0.000
16	A	28	ASP	-1	-0.932	-0.965	16.864	15.705	15.705	0.000	0.000	0.000	0.000
17	A	29	GLU	-1	-0.905	-0.964	11.000	23.957	23.957	0.000	0.000	0.000	0.000
18	A	30	VAL	0	-0.026	-0.019	12.052	2.207	2.207	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.943	0.995	12.586	-14.710	-14.710	0.000	0.000	0.000	0.000
20	A	32	LEU	0	0.044	0.038	11.089	0.593	0.593	0.000	0.000	0.000	0.000
21	A	33	LEU	0	-0.065	-0.045	7.195	2.516	2.516	0.000	0.000	0.000	0.000
22	A	34	LEU	0	-0.026	-0.018	9.175	3.142	3.142	0.000	0.000	0.000	0.000
23	A	35	GLU	-1	-0.918	-0.963	11.049	18.154	18.154	0.000	0.000	0.000	0.000
24	A	36	HIS	0	-0.089	-0.041	8.203	-1.271	-1.271	0.000	0.000	0.000	0.000
25	A	37	GLY	0	-0.015	0.003	9.090	1.095	1.095	0.000	0.000	0.000	0.000
26	A	38	ALA	0	-0.081	-0.054	5.319	6.092	6.092	0.000	0.000	0.000	0.000
27	A	39	ASP	-1	-0.893	-0.947	4.691	36.181	36.368	-0.001	-0.004	-0.182	0.000
28	A	40	VAL	0	0.049	0.019	6.391	0.216	0.216	0.000	0.000	0.000	0.000
29	A	41	ASN	0	-0.040	-0.017	9.159	-3.120	-3.120	0.000	0.000	0.000	0.000
30	A	42	ALA	0	0.019	0.026	5.360	0.397	0.397	0.000	0.000	0.000	0.000
31	A	43	ARG	1	0.864	0.917	7.187	-29.060	-29.060	0.000	0.000	0.000	0.000
32	A	44	ASP	-1	-0.834	-0.920	7.661	26.852	26.852	0.000	0.000	0.000	0.000
33	A	45	SER	0	-0.035	-0.030	9.236	-0.216	-0.216	0.000	0.000	0.000	0.000
34	A	46	ILE	0	-0.022	0.000	11.814	-0.965	-0.965	0.000	0.000	0.000	0.000
35	A	47	GLY	0	0.031	0.016	12.528	-1.298	-1.298	0.000	0.000	0.000	0.000
36	A	48	SER	0	0.001	0.000	12.429	-1.310	-1.310	0.000	0.000	0.000	0.000
37	A	49	THR	0	0.006	-0.007	10.842	1.993	1.993	0.000	0.000	0.000	0.000
38	A	50	PRO	0	0.042	0.000	8.908	-1.840	-1.840	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.057	0.038	11.651	-1.630	-1.630	0.000	0.000	0.000	0.000
40	A	52	HIS	0	-0.054	-0.018	14.895	-0.286	-0.286	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.022	-0.004	11.340	-1.336	-1.336	0.000	0.000	0.000	0.000
42	A	54	ALA	0	0.042	0.021	15.203	-0.996	-0.996	0.000	0.000	0.000	0.000
43	A	55	ALA	0	0.010	-0.004	17.020	-1.017	-1.017	0.000	0.000	0.000	0.000
44	A	56	TYR	0	-0.079	-0.046	18.442	-1.040	-1.040	0.000	0.000	0.000	0.000
45	A	57	TYR	0	0.000	-0.019	16.833	-0.594	-0.594	0.000	0.000	0.000	0.000
46	A	58	GLY	0	0.024	0.021	20.579	-0.388	-0.388	0.000	0.000	0.000	0.000
47	A	59	HIS	0	-0.060	-0.009	16.956	-1.004	-1.004	0.000	0.000	0.000	0.000
48	A	60	LEU	0	0.010	-0.003	19.944	0.581	0.581	0.000	0.000	0.000	0.000
49	A	61	GLU	-1	-0.853	-0.929	20.556	14.121	14.121	0.000	0.000	0.000	0.000
50	A	62	ILE	0	0.053	0.041	15.111	0.631	0.631	0.000	0.000	0.000	0.000
51	A	63	VAL	0	-0.091	-0.047	17.216	0.799	0.799	0.000	0.000	0.000	0.000
52	A	64	ARG	1	0.953	0.971	18.886	-12.423	-12.423	0.000	0.000	0.000	0.000
53	A	65	LEU	0	0.018	0.009	16.275	0.167	0.167	0.000	0.000	0.000	0.000
54	A	66	LEU	0	-0.027	0.003	12.415	0.961	0.961	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.038	-0.022	15.517	0.614	0.614	0.000	0.000	0.000	0.000
56	A	68	GLU	-1	-0.926	-0.942	18.356	14.272	14.272	0.000	0.000	0.000	0.000
57	A	69	HIS	0	-0.081	-0.052	13.519	0.228	0.228	0.000	0.000	0.000	0.000
58	A	70	GLY	0	-0.023	-0.016	14.433	1.275	1.275	0.000	0.000	0.000	0.000
59	A	71	ALA	0	-0.065	-0.035	14.033	0.416	0.416	0.000	0.000	0.000	0.000
60	A	72	ASP	-1	-0.898	-0.961	14.832	16.374	16.374	0.000	0.000	0.000	0.000
61	A	73	VAL	0	-0.001	-0.009	16.879	0.304	0.304	0.000	0.000	0.000	0.000
62	A	74	ASN	0	-0.024	0.011	19.679	-0.600	-0.600	0.000	0.000	0.000	0.000
63	A	75	ALA	0	0.017	0.032	15.802	-0.202	-0.202	0.000	0.000	0.000	0.000
64	A	76	ARG	1	0.861	0.913	17.817	-14.754	-14.754	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.810	-0.887	16.235	17.212	17.212	0.000	0.000	0.000	0.000
66	A	78	SER	0	-0.055	-0.057	17.115	-1.054	-1.054	0.000	0.000	0.000	0.000
67	A	79	THR	0	-0.045	-0.018	18.747	-0.944	-0.944	0.000	0.000	0.000	0.000
68	A	80	GLY	0	0.004	-0.008	20.863	-0.755	-0.755	0.000	0.000	0.000	0.000
69	A	81	THR	0	-0.032	-0.009	20.519	-0.848	-0.848	0.000	0.000	0.000	0.000
70	A	82	THR	0	0.017	-0.007	19.803	0.883	0.883	0.000	0.000	0.000	0.000
71	A	83	PRO	0	0.052	0.007	17.852	-0.548	-0.548	0.000	0.000	0.000	0.000
72	A	84	LEU	0	0.046	0.025	20.349	-0.412	-0.412	0.000	0.000	0.000	0.000
73	A	85	HIS	0	-0.004	0.040	23.364	0.002	0.002	0.000	0.000	0.000	0.000
74	A	86	TYR	0	0.001	0.000	17.898	-0.787	-0.787	0.000	0.000	0.000	0.000
75	A	87	ALA	0	-0.003	0.009	23.042	-0.359	-0.359	0.000	0.000	0.000	0.000
76	A	88	ALA	0	0.011	-0.002	24.651	-0.453	-0.453	0.000	0.000	0.000	0.000
77	A	89	ARG	1	0.919	0.958	22.917	-12.860	-12.860	0.000	0.000	0.000	0.000
78	A	90	LEU	0	-0.061	-0.045	22.625	-0.457	-0.457	0.000	0.000	0.000	0.000
79	A	91	GLY	0	0.011	0.018	26.932	-0.115	-0.115	0.000	0.000	0.000	0.000
80	A	92	HIS	0	0.009	0.007	23.455	-0.541	-0.541	0.000	0.000	0.000	0.000
81	A	93	LEU	0	0.015	0.000	27.316	0.245	0.245	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.787	-0.882	27.893	10.109	10.109	0.000	0.000	0.000	0.000
83	A	95	ILE	0	-0.017	0.023	21.821	0.197	0.197	0.000	0.000	0.000	0.000
84	A	96	VAL	0	-0.022	-0.013	25.193	0.256	0.256	0.000	0.000	0.000	0.000
85	A	97	ARG	1	0.818	0.887	27.337	-9.717	-9.717	0.000	0.000	0.000	0.000
86	A	98	LEU	0	0.027	0.027	23.038	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	99	LEU	0	-0.006	-0.022	20.817	0.249	0.249	0.000	0.000	0.000	0.000
88	A	100	LEU	0	-0.033	-0.013	24.607	0.058	0.058	0.000	0.000	0.000	0.000
89	A	101	GLU	-1	-0.927	-0.967	27.896	10.490	10.490	0.000	0.000	0.000	0.000
90	A	102	HIS	0	-0.071	-0.025	22.302	0.224	0.224	0.000	0.000	0.000	0.000
91	A	103	GLY	0	0.007	0.007	24.032	0.459	0.459	0.000	0.000	0.000	0.000
92	A	104	ALA	0	-0.031	-0.020	24.242	0.183	0.183	0.000	0.000	0.000	0.000
93	A	105	ASP	-1	-0.908	-0.979	25.149	10.911	10.911	0.000	0.000	0.000	0.000
94	A	106	VAL	0	0.017	0.006	27.164	0.132	0.132	0.000	0.000	0.000	0.000
95	A	107	ASN	0	-0.019	0.007	30.042	-0.249	-0.249	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.023	0.022	25.802	-0.092	-0.092	0.000	0.000	0.000	0.000
97	A	109	ARG	1	0.887	0.933	27.913	-10.008	-10.008	0.000	0.000	0.000	0.000
98	A	110	ASP	-1	-0.810	-0.900	25.267	11.709	11.709	0.000	0.000	0.000	0.000
99	A	111	ALA	0	0.021	0.004	25.448	-0.422	-0.422	0.000	0.000	0.000	0.000
100	A	112	MET	0	-0.052	-0.019	27.196	-0.409	-0.409	0.000	0.000	0.000	0.000
101	A	113	GLY	0	0.013	0.004	29.719	-0.437	-0.437	0.000	0.000	0.000	0.000
102	A	114	TRP	0	-0.073	-0.042	28.875	-0.207	-0.207	0.000	0.000	0.000	0.000
103	A	115	THR	0	0.037	0.011	29.191	0.408	0.408	0.000	0.000	0.000	0.000
104	A	116	PRO	0	0.005	-0.016	27.282	-0.101	-0.101	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.043	0.021	29.521	-0.106	-0.106	0.000	0.000	0.000	0.000
106	A	118	HIS	0	0.021	0.031	32.419	0.084	0.084	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.049	-0.017	27.144	-0.119	-0.119	0.000	0.000	0.000	0.000
108	A	120	ALA	0	-0.001	0.012	31.240	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	121	ALA	0	0.042	0.006	32.776	-0.195	-0.195	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.857	0.932	31.794	-9.565	-9.565	0.000	0.000	0.000	0.000
111	A	123	LYS	1	0.880	0.937	30.470	-9.960	-9.960	0.000	0.000	0.000	0.000
112	A	124	GLY	0	0.035	0.036	34.011	-0.073	-0.073	0.000	0.000	0.000	0.000
113	A	125	HIS	0	-0.040	-0.009	30.509	-0.356	-0.356	0.000	0.000	0.000	0.000
114	A	126	LEU	0	0.050	0.010	35.049	0.124	0.124	0.000	0.000	0.000	0.000
115	A	127	GLU	-1	-0.915	-0.969	35.780	8.136	8.136	0.000	0.000	0.000	0.000
116	A	128	ILE	0	-0.026	0.016	29.775	0.060	0.060	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.042	0.024	33.523	0.110	0.110	0.000	0.000	0.000	0.000
118	A	130	ARG	1	0.960	0.980	35.909	-7.629	-7.629	0.000	0.000	0.000	0.000
119	A	131	LEU	0	-0.027	-0.007	31.554	-0.085	-0.085	0.000	0.000	0.000	0.000
120	A	132	LEU	0	0.018	-0.009	29.972	0.057	0.057	0.000	0.000	0.000	0.000
121	A	133	LEU	0	0.021	0.016	33.909	0.003	0.003	0.000	0.000	0.000	0.000
122	A	134	LYS	1	0.893	0.947	36.759	-8.294	-8.294	0.000	0.000	0.000	0.000
123	A	135	HIS	0	-0.058	-0.015	32.058	0.028	0.028	0.000	0.000	0.000	0.000
124	A	136	GLY	0	0.017	0.007	34.096	0.236	0.236	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.043	-0.021	34.211	0.049	0.049	0.000	0.000	0.000	0.000
126	A	138	ASP	-1	-0.901	-0.969	35.327	8.150	8.150	0.000	0.000	0.000	0.000
127	A	139	VAL	0	-0.009	-0.015	37.428	0.104	0.104	0.000	0.000	0.000	0.000
128	A	140	ASN	0	-0.043	-0.021	39.743	-0.179	-0.179	0.000	0.000	0.000	0.000
129	A	141	ALA	0	-0.032	0.000	35.607	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	142	ASN	0	-0.002	-0.008	37.766	-0.135	-0.135	0.000	0.000	0.000	0.000
131	A	143	ASP	-1	-0.820	-0.917	34.057	8.994	8.994	0.000	0.000	0.000	0.000
132	A	144	HIS	0	-0.034	-0.041	31.550	-0.459	-0.459	0.000	0.000	0.000	0.000
133	A	145	PHE	0	-0.112	-0.039	33.426	-0.153	-0.153	0.000	0.000	0.000	0.000
134	A	146	GLY	0	-0.055	-0.027	38.111	-0.248	-0.248	0.000	0.000	0.000	0.000
135	A	147	LYS	1	0.928	0.980	38.146	-7.763	-7.763	0.000	0.000	0.000	0.000
136	A	148	THR	0	0.065	0.054	38.192	0.277	0.277	0.000	0.000	0.000	0.000
137	A	149	ALA	0	-0.010	-0.034	36.866	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	150	PHE	0	0.014	0.019	38.529	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	151	ASP	-1	-0.754	-0.860	41.477	7.293	7.293	0.000	0.000	0.000	0.000
140	A	152	ILE	0	-0.043	-0.017	36.014	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	153	SER	0	-0.088	-0.061	40.200	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	154	ILE	0	0.013	-0.006	41.987	-0.157	-0.157	0.000	0.000	0.000	0.000
143	A	155	ASP	-1	-0.971	-0.987	41.791	7.258	7.258	0.000	0.000	0.000	0.000
144	A	156	ASN	0	-0.076	-0.041	38.092	-0.075	-0.075	0.000	0.000	0.000	0.000
145	A	157	GLY	0	-0.026	0.005	42.441	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	158	ASN	0	-0.026	-0.005	40.095	-0.151	-0.151	0.000	0.000	0.000	0.000
147	A	159	GLU	-1	-0.888	-0.954	43.776	6.458	6.458	0.000	0.000	0.000	0.000
148	A	160	ASP	-1	-0.881	-0.939	43.570	6.995	6.995	0.000	0.000	0.000	0.000
149	A	161	LEU	0	-0.061	-0.037	37.965	0.078	0.078	0.000	0.000	0.000	0.000
150	A	162	ALA	0	0.020	0.007	42.677	0.040	0.040	0.000	0.000	0.000	0.000
151	A	163	GLU	-1	-0.940	-0.966	45.017	6.356	6.356	0.000	0.000	0.000	0.000
152	A	164	ILE	0	-0.117	-0.051	41.246	0.017	0.017	0.000	0.000	0.000	0.000
153	A	165	LEU	0	-0.104	-0.049	39.544	0.058	0.058	0.000	0.000	0.000	0.000
154	A	166	GLN	0	-0.045	-0.007	43.745	-0.062	-0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ASP)