FMO DATABASE

FMODB ID: YY3Z2

Calculation Name: 4HFF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HFF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZRL5

Base Structure: X-ray

Registration Date: 2023-06-20

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1574936.621504
FMO2-HF: Nuclear repulsion	1513101.137333
FMO2-HF: Total energy	-61835.484171
FMO2-MP2: Total energy	-62015.729962

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:2:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

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.
-4.243	-0.040000000000001	1.298	-2.046	-3.455	0.007

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.009

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	4	PRO	0	0.024	0.020	3.304	-3.223	-1.111	0.143	-1.048	-1.208	0.000
4	A	5	SER	0	0.009	-0.034	5.781	0.311	0.311	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.003	-0.021	7.043	0.346	0.346	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.010	0.000	10.061	0.134	0.134	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.822	-0.863	8.535	-1.454	-1.454	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.023	0.017	10.390	0.126	0.126	0.000	0.000	0.000	0.000
9	A	10	TRP	0	0.046	0.004	12.198	0.097	0.097	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.058	-0.018	14.840	0.065	0.065	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.029	0.002	14.478	0.054	0.054	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.028	0.011	16.088	0.045	0.045	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.912	0.958	17.891	0.265	0.265	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.916	0.966	19.482	0.242	0.242	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.011	0.009	19.881	0.016	0.016	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.026	-0.005	22.295	0.025	0.025	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.015	0.026	23.923	0.016	0.016	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.003	-0.031	27.487	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.030	-0.004	27.044	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.077	0.036	28.484	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.784	-0.847	28.956	-0.085	-0.085	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.021	-0.016	23.477	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.005	-0.018	25.661	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.036	-0.027	27.763	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.078	-0.030	23.647	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.040	-0.006	21.057	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.086	0.050	24.247	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.019	-0.001	26.082	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.021	-0.018	25.917	0.013	0.013	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.030	0.025	22.234	0.008	0.008	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.065	0.035	25.648	0.006	0.006	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.899	0.962	28.612	0.066	0.066	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.043	-0.038	27.878	0.010	0.010	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.032	-0.002	26.004	0.005	0.005	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.039	-0.028	30.305	0.004	0.004	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.024	-0.004	33.190	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.010	0.011	33.647	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.026	-0.011	30.861	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.073	-0.040	24.645	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.098	0.035	28.800	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.020	-0.013	25.211	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.067	0.026	24.253	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	CYS	0	-0.034	0.017	20.529	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.005	0.005	18.394	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.042	0.036	17.845	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.826	0.896	18.835	0.063	0.063	0.000	0.000	0.000	0.000
47	A	48	MET	0	0.002	0.014	13.582	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.009	-0.023	14.011	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.000	0.000	14.665	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.007	-0.003	11.802	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.004	0.020	8.670	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.012	-0.030	11.015	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.039	-0.005	13.421	0.018	0.018	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.052	-0.045	8.837	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.037	0.026	8.079	-0.318	-0.318	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.026	-0.008	2.590	-2.819	-1.220	1.135	-0.886	-1.849	0.007
57	A	58	PRO	0	0.011	0.005	7.770	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.030	-0.006	10.363	0.035	0.035	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.048	0.025	11.492	0.015	0.015	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.971	0.989	13.193	0.094	0.094	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.016	-0.007	14.411	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.009	0.013	13.141	0.010	0.010	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.005	0.009	14.554	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.049	0.012	14.085	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.023	-0.003	18.448	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.797	0.898	16.124	0.073	0.073	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.015	-0.003	20.570	0.007	0.007	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.034	0.021	21.225	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.056	0.025	21.473	0.008	0.008	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.019	-0.017	23.011	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.803	-0.888	18.958	-0.202	-0.202	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.079	-0.044	20.599	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.845	0.944	15.153	0.283	0.283	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.005	-0.026	16.426	0.017	0.017	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.031	-0.026	16.444	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.009	0.010	14.901	0.015	0.015	0.000	0.000	0.000	0.000
77	A	78	TYR	0	0.040	0.016	18.672	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.908	0.960	20.917	0.025	0.025	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.039	0.010	20.058	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.043	0.014	19.285	0.014	0.014	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.801	-0.907	18.330	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.017	0.009	14.114	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.019	0.006	14.263	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.894	-0.940	14.466	0.110	0.110	0.000	0.000	0.000	0.000
85	A	86	TYR	0	0.047	0.017	9.185	0.019	0.019	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.004	0.010	9.782	-0.064	-0.064	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.025	-0.030	9.663	0.046	0.046	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.093	-0.053	10.803	0.064	0.064	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.049	-0.023	6.455	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.038	-0.011	4.641	-0.624	-0.506	-0.001	-0.027	-0.089	0.000
91	A	92	GLY	0	0.043	0.030	6.522	0.747	0.747	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.835	0.907	7.937	-0.670	-0.670	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.010	0.008	9.632	0.298	0.298	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.780	-0.851	8.789	2.107	2.107	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.032	-0.009	11.931	-0.104	-0.104	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.006	-0.011	15.540	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.017	-0.001	18.394	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.033	0.007	21.927	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.041	-0.021	25.236	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.053	0.002	22.950	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.918	0.936	24.784	-0.165	-0.165	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.007	-0.021	23.900	0.022	0.022	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.022	-0.043	23.222	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.786	-0.860	22.422	0.184	0.184	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.012	0.003	17.293	0.045	0.045	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.043	0.040	18.482	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.008	0.000	18.321	0.037	0.037	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.810	0.908	14.319	-0.283	-0.283	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.939	0.972	9.974	0.103	0.103	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.028	-0.021	10.863	0.064	0.064	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.036	0.012	9.660	-0.103	-0.103	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.022	-0.001	13.035	0.112	0.112	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.009	-0.017	15.582	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.024	0.012	18.103	0.031	0.031	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.908	0.949	19.753	-0.126	-0.126	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.084	0.051	23.843	0.011	0.011	0.000	0.000	0.000	0.000
117	A	118	HIS	1	0.847	0.925	27.630	-0.082	-0.082	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.085	0.034	31.222	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	TRP	0	-0.010	0.011	25.854	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.045	0.009	31.648	0.006	0.006	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.013	0.010	29.495	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.023	-0.010	25.462	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.818	0.894	25.276	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.044	0.021	23.483	0.015	0.015	0.000	0.000	0.000	0.000
125	A	126	HIS	0	0.004	-0.007	22.380	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.036	-0.027	15.759	0.023	0.023	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.007	-0.016	17.696	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.026	0.016	12.866	0.022	0.022	0.000	0.000	0.000	0.000
129	A	130	TRP	0	-0.003	-0.011	15.153	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.034	0.011	15.076	0.030	0.030	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.012	0.025	16.935	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.043	-0.036	18.324	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.044	0.031	20.928	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	CYS	0	-0.016	-0.008	19.908	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.019	-0.014	18.187	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.787	-0.853	20.257	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.026	-0.032	23.367	0.007	0.007	0.000	0.000	0.000	0.000
138	A	139	CYS	0	-0.024	-0.027	24.689	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	HIS	0	0.061	0.034	24.577	0.011	0.011	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.040	0.037	23.946	0.007	0.007	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.051	-0.012	21.666	0.012	0.012	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.059	-0.063	25.198	0.020	0.020	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.855	-0.898	28.701	0.026	0.026	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.018	-0.005	30.410	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.907	-0.935	33.070	0.032	0.032	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.076	-0.052	34.640	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.016	0.021	33.396	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	PRO	0	-0.012	-0.017	34.417	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.080	-0.030	26.275	0.004	0.004	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.034	0.007	31.095	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.004	-0.001	25.773	0.005	0.005	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.807	-0.893	26.617	0.090	0.090	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.010	-0.008	20.994	0.013	0.013	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.010	0.021	20.882	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.039	-0.037	15.078	0.039	0.039	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.001	-0.001	12.786	-0.073	-0.073	0.000	0.000	0.000	0.000
157	A	158	TRP	0	0.023	0.019	8.285	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.003	-0.006	8.300	-0.261	-0.261	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.012	0.009	6.354	0.601	0.601	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.019	0.011	3.021	-0.187	0.187	0.021	-0.085	-0.309	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)