FMO DATABASE

FMODB ID: NN3QQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1418727.097259
FMO2-HF: Nuclear repulsion	1360928.818309
FMO2-HF: Total energy	-57798.27895
FMO2-MP2: Total energy	-57971.150906

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.
-37.018	-34.007	19.007	-9.631	-12.386	0.109

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 : -0.832 / q_NPA : -0.931

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	0.079	0.041	2.355	-21.411	-17.969	4.461	-3.563	-4.340	0.036
4	A	16	LYS	1	0.920	0.942	1.782	-83.336	-86.182	14.035	-4.759	-6.430	0.063
5	A	17	LYS	1	0.922	0.964	2.915	-70.804	-68.495	0.512	-1.307	-1.513	0.010
6	A	18	LEU	0	0.049	0.046	5.771	-6.180	-6.180	0.000	0.000	0.000	0.000
7	A	19	LEU	0	-0.035	-0.014	5.402	-5.328	-5.328	0.000	0.000	0.000	0.000
8	A	20	GLU	-1	-0.876	-0.930	7.347	29.710	29.710	0.000	0.000	0.000	0.000
9	A	21	ALA	0	0.031	0.017	9.850	-3.036	-3.036	0.000	0.000	0.000	0.000
10	A	22	ALA	0	-0.003	-0.006	11.083	-2.379	-2.379	0.000	0.000	0.000	0.000
11	A	23	ARG	1	0.811	0.888	10.156	-27.997	-27.997	0.000	0.000	0.000	0.000
12	A	24	ALA	0	-0.035	-0.014	13.956	-1.565	-1.565	0.000	0.000	0.000	0.000
13	A	25	GLY	0	0.000	0.015	15.871	-1.022	-1.022	0.000	0.000	0.000	0.000
14	A	26	GLN	0	-0.024	-0.026	13.609	0.406	0.406	0.000	0.000	0.000	0.000
15	A	27	ASP	-1	-0.838	-0.935	15.396	17.731	17.731	0.000	0.000	0.000	0.000
16	A	28	ASP	-1	-0.911	-0.958	16.588	16.909	16.909	0.000	0.000	0.000	0.000
17	A	29	GLU	-1	-0.912	-0.957	10.128	28.089	28.089	0.000	0.000	0.000	0.000
18	A	30	VAL	0	-0.006	-0.020	11.747	2.242	2.242	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.880	0.940	12.605	-15.675	-15.675	0.000	0.000	0.000	0.000
20	A	32	LEU	0	-0.003	0.008	11.355	0.569	0.569	0.000	0.000	0.000	0.000
21	A	33	LEU	0	-0.044	-0.028	7.024	2.448	2.448	0.000	0.000	0.000	0.000
22	A	34	LEU	0	-0.042	-0.018	9.453	2.698	2.698	0.000	0.000	0.000	0.000
23	A	35	GLU	-1	-0.852	-0.918	11.392	18.409	18.409	0.000	0.000	0.000	0.000
24	A	36	HIS	0	-0.086	-0.034	8.303	-2.060	-2.060	0.000	0.000	0.000	0.000
25	A	37	GLY	0	-0.024	-0.009	9.596	0.809	0.809	0.000	0.000	0.000	0.000
26	A	38	ALA	0	-0.078	-0.050	5.845	4.621	4.621	0.000	0.000	0.000	0.000
27	A	39	ASP	-1	-0.876	-0.944	5.588	33.174	33.174	0.000	0.000	0.000	0.000
28	A	40	VAL	0	0.034	0.016	7.359	2.798	2.798	0.000	0.000	0.000	0.000
29	A	41	ASN	0	-0.040	-0.014	9.610	-3.074	-3.074	0.000	0.000	0.000	0.000
30	A	42	ALA	0	0.019	0.021	4.851	-0.612	-0.506	-0.001	-0.002	-0.103	0.000
31	A	43	ARG	1	0.816	0.889	6.504	-29.689	-29.689	0.000	0.000	0.000	0.000
32	A	44	ASP	-1	-0.779	-0.869	6.993	29.435	29.435	0.000	0.000	0.000	0.000
33	A	45	SER	0	-0.060	-0.048	9.144	-1.054	-1.054	0.000	0.000	0.000	0.000
34	A	46	ILE	0	-0.014	0.011	11.782	-1.591	-1.591	0.000	0.000	0.000	0.000
35	A	47	GLY	0	0.039	0.031	12.212	-1.566	-1.566	0.000	0.000	0.000	0.000
36	A	48	SER	0	-0.011	-0.025	12.043	-1.282	-1.282	0.000	0.000	0.000	0.000
37	A	49	THR	0	0.031	-0.009	10.472	2.461	2.461	0.000	0.000	0.000	0.000
38	A	50	PRO	0	0.024	-0.001	8.640	-1.828	-1.828	0.000	0.000	0.000	0.000
39	A	51	LEU	0	0.068	0.039	11.342	-1.737	-1.737	0.000	0.000	0.000	0.000
40	A	52	HIS	0	-0.054	0.004	14.396	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.010	-0.003	10.891	-1.306	-1.306	0.000	0.000	0.000	0.000
42	A	54	ALA	0	0.026	0.014	14.958	-1.108	-1.108	0.000	0.000	0.000	0.000
43	A	55	ALA	0	-0.012	-0.015	16.701	-1.136	-1.136	0.000	0.000	0.000	0.000
44	A	56	TYR	0	-0.055	-0.024	18.253	-1.011	-1.011	0.000	0.000	0.000	0.000
45	A	57	TYR	0	-0.031	-0.027	17.199	-0.605	-0.605	0.000	0.000	0.000	0.000
46	A	58	GLY	0	0.024	0.030	20.494	-0.607	-0.607	0.000	0.000	0.000	0.000
47	A	59	HIS	0	-0.061	-0.031	16.858	-1.220	-1.220	0.000	0.000	0.000	0.000
48	A	60	LEU	0	0.008	-0.011	19.444	0.648	0.648	0.000	0.000	0.000	0.000
49	A	61	GLU	-1	-0.836	-0.897	20.515	14.371	14.371	0.000	0.000	0.000	0.000
50	A	62	ILE	0	0.043	0.028	14.600	0.558	0.558	0.000	0.000	0.000	0.000
51	A	63	VAL	0	-0.044	-0.025	16.657	0.797	0.797	0.000	0.000	0.000	0.000
52	A	64	ARG	1	0.913	0.948	18.450	-13.148	-13.148	0.000	0.000	0.000	0.000
53	A	65	LEU	0	0.018	0.008	16.171	0.057	0.057	0.000	0.000	0.000	0.000
54	A	66	LEU	0	-0.011	-0.005	11.856	1.001	1.001	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.036	-0.024	15.420	0.381	0.381	0.000	0.000	0.000	0.000
56	A	68	GLU	-1	-0.952	-0.966	18.600	14.503	14.503	0.000	0.000	0.000	0.000
57	A	69	HIS	0	-0.073	-0.042	14.017	0.136	0.136	0.000	0.000	0.000	0.000
58	A	70	GLY	0	-0.018	-0.004	15.011	1.146	1.146	0.000	0.000	0.000	0.000
59	A	71	ALA	0	-0.042	-0.029	14.349	0.671	0.671	0.000	0.000	0.000	0.000
60	A	72	ASP	-1	-0.851	-0.945	14.901	16.483	16.483	0.000	0.000	0.000	0.000
61	A	73	VAL	0	-0.023	-0.016	16.818	0.337	0.337	0.000	0.000	0.000	0.000
62	A	74	ASN	0	-0.044	-0.014	19.418	-0.833	-0.833	0.000	0.000	0.000	0.000
63	A	75	ALA	0	0.016	0.034	15.348	-0.423	-0.423	0.000	0.000	0.000	0.000
64	A	76	ARG	1	0.794	0.871	17.416	-14.393	-14.393	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.754	-0.846	15.879	17.812	17.812	0.000	0.000	0.000	0.000
66	A	78	SER	0	-0.060	-0.061	16.661	-1.172	-1.172	0.000	0.000	0.000	0.000
67	A	79	THR	0	-0.054	-0.016	18.310	-0.932	-0.932	0.000	0.000	0.000	0.000
68	A	80	GLY	0	0.001	-0.009	20.532	-0.798	-0.798	0.000	0.000	0.000	0.000
69	A	81	THR	0	-0.054	-0.028	20.040	-0.758	-0.758	0.000	0.000	0.000	0.000
70	A	82	THR	0	0.033	0.006	19.521	0.843	0.843	0.000	0.000	0.000	0.000
71	A	83	PRO	0	0.038	0.000	17.182	-0.431	-0.431	0.000	0.000	0.000	0.000
72	A	84	LEU	0	0.051	0.029	19.788	-0.452	-0.452	0.000	0.000	0.000	0.000
73	A	85	HIS	0	-0.011	0.010	23.028	0.062	0.062	0.000	0.000	0.000	0.000
74	A	86	TYR	0	-0.056	-0.047	18.562	-0.670	-0.670	0.000	0.000	0.000	0.000
75	A	87	ALA	0	0.036	0.019	22.647	-0.415	-0.415	0.000	0.000	0.000	0.000
76	A	88	ALA	0	-0.015	-0.017	24.287	-0.487	-0.487	0.000	0.000	0.000	0.000
77	A	89	ARG	1	0.918	0.968	22.586	-13.506	-13.506	0.000	0.000	0.000	0.000
78	A	90	LEU	0	-0.031	-0.020	22.729	-0.426	-0.426	0.000	0.000	0.000	0.000
79	A	91	GLY	0	0.029	0.026	26.782	-0.162	-0.162	0.000	0.000	0.000	0.000
80	A	92	HIS	0	-0.009	0.009	23.402	-0.584	-0.584	0.000	0.000	0.000	0.000
81	A	93	LEU	0	0.006	-0.007	26.687	0.261	0.261	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.786	-0.874	27.342	10.425	10.425	0.000	0.000	0.000	0.000
83	A	95	ILE	0	0.008	0.019	21.168	0.209	0.209	0.000	0.000	0.000	0.000
84	A	96	VAL	0	-0.029	-0.014	24.633	0.195	0.195	0.000	0.000	0.000	0.000
85	A	97	ARG	1	0.791	0.870	26.754	-10.200	-10.200	0.000	0.000	0.000	0.000
86	A	98	LEU	0	0.042	0.028	22.630	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	99	LEU	0	0.009	0.000	20.131	0.281	0.281	0.000	0.000	0.000	0.000
88	A	100	LEU	0	-0.039	-0.020	24.036	0.001	0.001	0.000	0.000	0.000	0.000
89	A	101	GLU	-1	-0.935	-0.974	27.335	10.969	10.969	0.000	0.000	0.000	0.000
90	A	102	HIS	0	-0.057	-0.026	23.059	0.107	0.107	0.000	0.000	0.000	0.000
91	A	103	GLY	0	-0.007	0.003	24.311	0.384	0.384	0.000	0.000	0.000	0.000
92	A	104	ALA	0	-0.031	-0.013	23.766	0.198	0.198	0.000	0.000	0.000	0.000
93	A	105	ASP	-1	-0.793	-0.911	24.733	11.212	11.212	0.000	0.000	0.000	0.000
94	A	106	VAL	0	-0.012	-0.013	26.651	0.125	0.125	0.000	0.000	0.000	0.000
95	A	107	ASN	0	-0.041	-0.008	29.301	-0.345	-0.345	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.032	0.033	25.238	-0.183	-0.183	0.000	0.000	0.000	0.000
97	A	109	ARG	1	0.790	0.879	27.351	-9.889	-9.889	0.000	0.000	0.000	0.000
98	A	110	ASP	-1	-0.803	-0.903	24.953	11.944	11.944	0.000	0.000	0.000	0.000
99	A	111	ALA	0	-0.007	-0.014	24.853	-0.419	-0.419	0.000	0.000	0.000	0.000
100	A	112	MET	0	-0.064	-0.028	26.700	-0.459	-0.459	0.000	0.000	0.000	0.000
101	A	113	GLY	0	0.018	0.014	29.361	-0.457	-0.457	0.000	0.000	0.000	0.000
102	A	114	TRP	0	-0.062	-0.056	28.899	-0.169	-0.169	0.000	0.000	0.000	0.000
103	A	115	THR	0	0.057	0.014	28.714	0.432	0.432	0.000	0.000	0.000	0.000
104	A	116	PRO	0	0.014	-0.014	26.663	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.053	0.029	29.038	-0.104	-0.104	0.000	0.000	0.000	0.000
106	A	118	HIS	0	0.038	0.044	31.975	0.113	0.113	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.068	-0.033	26.523	-0.117	-0.117	0.000	0.000	0.000	0.000
108	A	120	ALA	0	0.023	0.018	30.621	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	121	ALA	0	0.023	0.008	32.370	-0.205	-0.205	0.000	0.000	0.000	0.000
110	A	122	LYS	1	0.837	0.941	31.129	-9.957	-9.957	0.000	0.000	0.000	0.000
111	A	123	LYS	1	0.805	0.895	30.526	-9.687	-9.687	0.000	0.000	0.000	0.000
112	A	124	GLY	0	0.054	0.045	33.934	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	125	HIS	0	-0.014	0.003	30.162	-0.389	-0.389	0.000	0.000	0.000	0.000
114	A	126	LEU	0	0.053	0.016	34.772	0.133	0.133	0.000	0.000	0.000	0.000
115	A	127	GLU	-1	-0.841	-0.923	35.558	8.252	8.252	0.000	0.000	0.000	0.000
116	A	128	ILE	0	-0.024	0.009	29.342	0.098	0.098	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.011	0.008	33.085	0.099	0.099	0.000	0.000	0.000	0.000
118	A	130	ARG	1	0.905	0.936	35.574	-7.819	-7.819	0.000	0.000	0.000	0.000
119	A	131	LEU	0	-0.041	-0.014	30.809	-0.120	-0.120	0.000	0.000	0.000	0.000
120	A	132	LEU	0	0.027	0.015	29.404	0.096	0.096	0.000	0.000	0.000	0.000
121	A	133	LEU	0	0.013	0.006	33.333	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	134	LYS	1	0.892	0.943	36.328	-8.397	-8.397	0.000	0.000	0.000	0.000
123	A	135	HIS	0	-0.043	-0.018	32.063	0.062	0.062	0.000	0.000	0.000	0.000
124	A	136	GLY	0	-0.002	0.007	33.958	0.155	0.155	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.035	-0.018	33.732	0.088	0.088	0.000	0.000	0.000	0.000
126	A	138	ASP	-1	-0.806	-0.911	34.824	8.326	8.326	0.000	0.000	0.000	0.000
127	A	139	VAL	0	0.014	0.002	36.765	0.107	0.107	0.000	0.000	0.000	0.000
128	A	140	ASN	0	-0.069	-0.038	39.057	-0.256	-0.256	0.000	0.000	0.000	0.000
129	A	141	ALA	0	-0.030	-0.008	34.922	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	142	ASN	0	-0.022	-0.014	37.081	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	143	ASP	-1	-0.789	-0.880	33.728	9.118	9.118	0.000	0.000	0.000	0.000
132	A	144	HIS	0	-0.034	-0.032	30.267	-0.484	-0.484	0.000	0.000	0.000	0.000
133	A	145	PHE	0	-0.092	-0.041	32.947	-0.131	-0.131	0.000	0.000	0.000	0.000
134	A	146	GLY	0	-0.057	-0.013	37.838	-0.254	-0.254	0.000	0.000	0.000	0.000
135	A	147	LYS	1	0.837	0.905	38.069	-7.797	-7.797	0.000	0.000	0.000	0.000
136	A	148	THR	0	0.037	0.001	37.747	0.285	0.285	0.000	0.000	0.000	0.000
137	A	149	ALA	0	-0.001	-0.019	36.264	0.019	0.019	0.000	0.000	0.000	0.000
138	A	150	PHE	0	0.060	0.037	37.951	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	151	ASP	-1	-0.819	-0.862	41.268	7.375	7.375	0.000	0.000	0.000	0.000
140	A	152	ILE	0	0.009	0.005	35.652	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	153	SER	0	-0.067	-0.043	39.689	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	154	ILE	0	0.027	0.011	41.495	-0.121	-0.121	0.000	0.000	0.000	0.000
143	A	155	ASP	-1	-0.890	-0.926	41.098	7.508	7.508	0.000	0.000	0.000	0.000
144	A	156	ASN	0	-0.138	-0.081	38.123	0.055	0.055	0.000	0.000	0.000	0.000
145	A	157	GLY	0	-0.005	0.008	41.895	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	158	ASN	0	-0.024	-0.009	39.799	-0.167	-0.167	0.000	0.000	0.000	0.000
147	A	159	GLU	-1	-0.875	-0.949	43.472	6.579	6.579	0.000	0.000	0.000	0.000
148	A	160	ASP	-1	-0.920	-0.954	43.267	7.131	7.131	0.000	0.000	0.000	0.000
149	A	161	LEU	0	-0.079	-0.047	37.386	0.087	0.087	0.000	0.000	0.000	0.000
150	A	162	ALA	0	0.033	0.014	41.997	0.058	0.058	0.000	0.000	0.000	0.000
151	A	163	GLU	-1	-0.895	-0.936	44.560	6.467	6.467	0.000	0.000	0.000	0.000
152	A	164	ILE	0	-0.130	-0.060	40.377	0.010	0.010	0.000	0.000	0.000	0.000
153	A	165	LEU	0	-0.078	-0.041	39.176	0.150	0.150	0.000	0.000	0.000	0.000
154	A	166	GLN	0	-0.071	-0.023	43.354	-0.061	-0.061	0.000	0.000	0.000	0.000

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