FMO DATABASE

FMODB ID: 6Y5YZ

Calculation Name: 4F82-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F82

Chain ID: A

ChEMBL ID:

UniProt ID: B4E5Y6

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1653475.086677
FMO2-HF: Nuclear repulsion	1588658.683653
FMO2-HF: Total energy	-64816.403024
FMO2-MP2: Total energy	-65000.820647

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:HIS)

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

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.
-1.919	1.209	0.062	-1.262	-1.929	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.026

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	0	HIS	0	-0.022	-0.004	3.863	0.950	2.614	-0.018	-0.841	-0.805	0.002
4	A	1	MET	0	-0.037	-0.016	6.195	-0.210	-0.210	0.000	0.000	0.000	0.000
5	A	2	ILE	0	-0.023	-0.001	8.622	-0.169	-0.169	0.000	0.000	0.000	0.000
6	A	3	GLN	0	-0.021	-0.025	11.721	0.177	0.177	0.000	0.000	0.000	0.000
7	A	4	VAL	0	0.006	-0.008	14.939	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	5	GLY	0	-0.037	-0.018	18.655	0.001	0.001	0.000	0.000	0.000	0.000
9	A	6	ASP	-1	-0.838	-0.903	13.746	-0.502	-0.502	0.000	0.000	0.000	0.000
10	A	7	ALA	0	-0.052	-0.036	15.499	0.039	0.039	0.000	0.000	0.000	0.000
11	A	8	LEU	0	0.010	0.003	13.717	-0.087	-0.087	0.000	0.000	0.000	0.000
12	A	9	PRO	0	0.017	0.022	9.272	0.000	0.000	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.808	-0.897	11.574	-0.823	-0.823	0.000	0.000	0.000	0.000
14	A	11	ALA	0	-0.035	-0.022	10.004	-0.352	-0.352	0.000	0.000	0.000	0.000
15	A	12	GLN	0	-0.015	-0.003	11.711	0.179	0.179	0.000	0.000	0.000	0.000
16	A	13	LEU	0	-0.009	0.010	13.157	0.006	0.006	0.000	0.000	0.000	0.000
17	A	14	PHE	0	-0.012	-0.021	15.814	0.017	0.017	0.000	0.000	0.000	0.000
18	A	15	GLU	-1	-0.791	-0.884	19.086	-0.173	-0.173	0.000	0.000	0.000	0.000
19	A	16	PHE	0	-0.024	-0.017	22.232	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	17	ILE	0	-0.034	-0.014	25.157	0.010	0.010	0.000	0.000	0.000	0.000
21	A	18	ASP	-1	-0.846	-0.932	28.290	-0.080	-0.080	0.000	0.000	0.000	0.000
22	A	19	ASP	-1	-0.816	-0.848	31.624	-0.117	-0.117	0.000	0.000	0.000	0.000
23	A	20	ALA	0	-0.011	-0.020	32.877	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	21	ARG	1	0.837	0.869	28.577	0.158	0.158	0.000	0.000	0.000	0.000
25	A	22	GLU	-1	-0.853	-0.921	32.626	-0.179	-0.179	0.000	0.000	0.000	0.000
26	A	23	GLY	0	-0.055	-0.026	30.353	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	24	CYS	0	-0.092	-0.034	28.440	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	25	THR	0	-0.029	-0.015	27.643	0.015	0.015	0.000	0.000	0.000	0.000
29	A	26	LEU	0	-0.002	0.008	29.165	0.000	0.000	0.000	0.000	0.000	0.000
30	A	27	GLY	0	0.011	0.007	27.800	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	28	PRO	0	-0.056	-0.022	22.344	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	29	ASN	0	0.029	0.010	23.310	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	30	ALA	0	-0.004	0.003	18.932	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	31	CYS	0	-0.059	-0.029	18.574	0.024	0.024	0.000	0.000	0.000	0.000
35	A	32	SER	0	0.032	0.015	16.545	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	33	VAL	0	0.052	0.013	13.410	0.094	0.094	0.000	0.000	0.000	0.000
37	A	34	ARG	1	0.832	0.886	15.125	0.812	0.812	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.881	-0.949	17.663	-0.504	-0.504	0.000	0.000	0.000	0.000
39	A	36	GLN	0	-0.037	-0.003	19.894	0.093	0.093	0.000	0.000	0.000	0.000
40	A	37	VAL	0	0.000	0.005	18.632	0.047	0.047	0.000	0.000	0.000	0.000
41	A	38	ALA	0	-0.019	-0.004	21.362	0.029	0.029	0.000	0.000	0.000	0.000
42	A	39	GLY	0	-0.059	-0.032	23.287	0.023	0.023	0.000	0.000	0.000	0.000
43	A	40	LYS	1	0.808	0.903	24.289	0.304	0.304	0.000	0.000	0.000	0.000
44	A	41	ARG	1	0.852	0.926	24.774	0.117	0.117	0.000	0.000	0.000	0.000
45	A	42	VAL	0	-0.017	-0.011	21.157	0.017	0.017	0.000	0.000	0.000	0.000
46	A	43	VAL	0	0.014	0.014	22.194	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	44	ILE	0	-0.001	0.000	16.307	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	45	PHE	0	0.050	0.021	18.802	0.030	0.030	0.000	0.000	0.000	0.000
49	A	46	GLY	0	0.030	0.037	15.381	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	47	LEU	0	-0.020	-0.035	16.434	0.059	0.059	0.000	0.000	0.000	0.000
51	A	48	PRO	0	0.004	-0.013	15.239	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	49	GLY	0	0.019	-0.004	16.261	0.027	0.027	0.000	0.000	0.000	0.000
53	A	50	ALA	0	0.040	0.036	18.729	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	51	PHE	0	-0.013	-0.009	21.805	0.027	0.027	0.000	0.000	0.000	0.000
55	A	52	THR	0	-0.035	-0.009	20.913	0.017	0.017	0.000	0.000	0.000	0.000
56	A	53	PRO	0	0.045	0.016	24.037	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	54	THR	0	0.015	0.017	23.613	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	55	CYS	0	-0.063	-0.019	20.837	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	56	SER	0	0.021	0.012	23.550	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	57	ALA	0	-0.011	-0.003	26.739	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	58	GLN	0	0.003	-0.005	27.196	0.005	0.005	0.000	0.000	0.000	0.000
62	A	59	HIS	0	-0.017	0.001	20.080	0.009	0.009	0.000	0.000	0.000	0.000
63	A	60	VAL	0	0.042	0.013	23.821	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	61	PRO	0	0.022	0.019	26.020	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	62	GLY	0	0.093	0.066	28.837	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	63	TYR	0	-0.034	-0.045	23.450	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	64	VAL	0	-0.022	-0.012	28.213	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	65	GLU	-1	-0.974	-0.996	30.760	0.021	0.021	0.000	0.000	0.000	0.000
69	A	66	HIS	0	-0.046	-0.024	30.442	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	67	ALA	0	0.009	0.014	30.644	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	68	GLU	-1	-0.819	-0.913	31.621	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	69	GLN	0	-0.017	-0.008	34.002	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	70	LEU	0	0.019	0.005	27.883	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.887	0.947	30.832	0.104	0.104	0.000	0.000	0.000	0.000
75	A	72	ALA	0	-0.040	-0.008	32.623	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	73	ALA	0	-0.045	-0.016	32.318	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	74	GLY	0	-0.011	-0.004	32.287	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	75	ILE	0	-0.073	-0.026	26.403	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	76	ASP	-1	-0.819	-0.910	27.236	-0.168	-0.168	0.000	0.000	0.000	0.000
80	A	77	GLU	-1	-0.821	-0.887	24.294	-0.239	-0.239	0.000	0.000	0.000	0.000
81	A	78	ILE	0	0.024	0.020	24.217	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	79	TRP	0	-0.049	-0.037	16.762	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	80	CYS	0	-0.012	0.004	20.471	0.028	0.028	0.000	0.000	0.000	0.000
84	A	81	VAL	0	0.018	0.002	13.777	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	82	SER	0	0.019	-0.008	15.537	0.098	0.098	0.000	0.000	0.000	0.000
86	A	83	VAL	0	-0.033	0.006	10.846	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	84	ASN	0	0.009	-0.009	14.087	0.110	0.110	0.000	0.000	0.000	0.000
88	A	85	ASP	-1	-0.771	-0.889	17.012	-0.088	-0.088	0.000	0.000	0.000	0.000
89	A	86	ALA	0	0.043	-0.009	18.681	0.019	0.019	0.000	0.000	0.000	0.000
90	A	87	PHE	0	0.001	0.007	21.323	0.006	0.006	0.000	0.000	0.000	0.000
91	A	88	VAL	0	-0.021	-0.008	21.729	0.014	0.014	0.000	0.000	0.000	0.000
92	A	89	MET	0	-0.020	-0.009	18.888	0.030	0.030	0.000	0.000	0.000	0.000
93	A	90	GLY	0	0.034	0.018	22.901	0.001	0.001	0.000	0.000	0.000	0.000
94	A	91	ALA	0	-0.045	-0.022	26.031	0.005	0.005	0.000	0.000	0.000	0.000
95	A	92	TRP	0	0.017	0.007	21.629	0.009	0.009	0.000	0.000	0.000	0.000
96	A	93	GLY	0	0.029	0.009	26.431	0.005	0.005	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.835	0.913	27.608	0.054	0.054	0.000	0.000	0.000	0.000
98	A	95	ASP	-1	-0.908	-0.951	30.023	0.024	0.024	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.084	-0.052	26.799	0.006	0.006	0.000	0.000	0.000	0.000
100	A	97	HIS	0	-0.047	-0.013	30.827	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	98	THR	0	0.022	0.011	27.091	0.000	0.000	0.000	0.000	0.000	0.000
102	A	99	ALA	0	0.020	0.018	29.767	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	100	GLY	0	-0.020	-0.011	30.389	0.005	0.005	0.000	0.000	0.000	0.000
104	A	101	LYS	1	0.774	0.880	30.270	0.046	0.046	0.000	0.000	0.000	0.000
105	A	102	VAL	0	0.000	-0.009	24.319	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	103	ARG	1	0.776	0.866	23.216	0.260	0.260	0.000	0.000	0.000	0.000
107	A	104	MET	0	-0.022	-0.012	22.134	0.004	0.004	0.000	0.000	0.000	0.000
108	A	105	MET	0	-0.009	0.001	17.910	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	106	ALA	0	-0.007	-0.003	17.336	0.023	0.023	0.000	0.000	0.000	0.000
110	A	107	ASP	-1	-0.686	-0.845	10.504	-0.718	-0.718	0.000	0.000	0.000	0.000
111	A	108	GLY	0	-0.018	-0.012	12.487	0.055	0.055	0.000	0.000	0.000	0.000
112	A	109	SER	0	-0.030	-0.017	10.773	0.142	0.142	0.000	0.000	0.000	0.000
113	A	110	ALA	0	-0.044	-0.020	8.345	0.018	0.018	0.000	0.000	0.000	0.000
114	A	111	ALA	0	0.014	0.016	6.705	-0.171	-0.171	0.000	0.000	0.000	0.000
115	A	112	PHE	0	0.068	0.014	6.606	-0.649	-0.649	0.000	0.000	0.000	0.000
116	A	113	THR	0	-0.049	-0.041	8.199	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	114	HIS	0	0.024	-0.008	2.918	-0.142	1.046	0.081	-0.333	-0.936	-0.002
118	A	115	ALA	0	-0.052	0.002	4.180	-0.971	-0.774	0.000	-0.083	-0.114	0.000
119	A	116	LEU	0	-0.016	-0.006	5.642	0.280	0.280	0.000	0.000	0.000	0.000
120	A	117	GLY	0	0.045	0.037	5.100	0.237	0.237	0.000	0.000	0.000	0.000
121	A	118	LEU	0	-0.047	-0.022	6.180	0.554	0.554	0.000	0.000	0.000	0.000
122	A	119	THR	0	-0.004	-0.007	4.691	0.007	0.086	-0.001	-0.005	-0.074	0.000
123	A	120	GLN	0	-0.059	-0.037	7.669	0.243	0.243	0.000	0.000	0.000	0.000
124	A	121	ASP	-1	-0.782	-0.875	9.173	1.068	1.068	0.000	0.000	0.000	0.000
125	A	122	LEU	0	-0.064	-0.032	10.676	-0.149	-0.149	0.000	0.000	0.000	0.000
126	A	123	SER	0	0.026	-0.040	12.899	-0.145	-0.145	0.000	0.000	0.000	0.000
127	A	124	ALA	0	-0.040	0.000	15.389	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	125	ARG	1	0.903	0.951	17.839	-0.510	-0.510	0.000	0.000	0.000	0.000
129	A	126	GLY	0	0.010	0.008	18.845	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	127	MET	0	-0.069	-0.033	16.690	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	128	GLY	0	0.033	0.029	13.557	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	129	ILE	0	-0.010	0.000	7.183	0.023	0.023	0.000	0.000	0.000	0.000
133	A	130	ARG	1	0.856	0.939	10.549	-0.579	-0.579	0.000	0.000	0.000	0.000
134	A	131	SER	0	0.057	-0.001	10.164	0.194	0.194	0.000	0.000	0.000	0.000
135	A	132	LEU	0	-0.010	0.008	10.234	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	133	ARG	1	0.842	0.914	13.081	-0.339	-0.339	0.000	0.000	0.000	0.000
137	A	134	TYR	0	0.008	0.014	12.941	0.010	0.010	0.000	0.000	0.000	0.000
138	A	135	ALA	0	0.021	0.006	17.117	-0.034	-0.034	0.000	0.000	0.000	0.000
139	A	136	MET	0	-0.014	0.002	13.866	0.019	0.019	0.000	0.000	0.000	0.000
140	A	137	VAL	0	0.023	0.030	19.358	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	138	ILE	0	-0.015	0.003	17.222	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	139	ASP	-1	-0.788	-0.898	21.102	-0.185	-0.185	0.000	0.000	0.000	0.000
143	A	140	GLY	0	0.018	0.016	22.932	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	141	GLY	0	-0.023	-0.004	19.726	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	142	VAL	0	-0.017	-0.006	18.089	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	143	VAL	0	0.049	0.022	15.420	0.041	0.041	0.000	0.000	0.000	0.000
147	A	144	LYS	1	0.855	0.926	18.711	0.255	0.255	0.000	0.000	0.000	0.000
148	A	145	THR	0	0.027	0.010	21.451	0.019	0.019	0.000	0.000	0.000	0.000
149	A	146	LEU	0	0.009	-0.005	14.290	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	147	ALA	0	-0.003	0.012	18.781	0.022	0.022	0.000	0.000	0.000	0.000
151	A	148	VAL	0	0.017	-0.006	13.003	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	149	GLU	-1	-0.744	-0.833	16.452	0.210	0.210	0.000	0.000	0.000	0.000
153	A	150	ALA	0	0.014	0.009	15.714	0.081	0.081	0.000	0.000	0.000	0.000
154	A	151	PRO	0	0.062	0.008	13.845	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	152	GLY	0	-0.082	-0.042	16.522	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	153	LYS	1	0.763	0.875	19.497	-0.301	-0.301	0.000	0.000	0.000	0.000
157	A	154	PHE	0	-0.063	-0.051	20.663	0.013	0.013	0.000	0.000	0.000	0.000
158	A	155	GLU	-1	-0.811	-0.892	22.924	0.212	0.212	0.000	0.000	0.000	0.000
159	A	156	VAL	0	-0.009	-0.001	20.614	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	157	SER	0	-0.052	-0.046	20.087	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	158	ASP	-1	-0.797	-0.870	22.136	0.054	0.054	0.000	0.000	0.000	0.000
162	A	159	ALA	0	0.035	0.013	25.415	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	160	ALA	0	0.017	0.013	27.479	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	161	SER	0	-0.028	-0.044	26.108	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	162	VAL	0	-0.003	0.012	23.718	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	163	LEU	0	-0.012	-0.010	26.599	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	164	ALA	0	-0.060	-0.025	30.159	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	165	THR	0	-0.063	-0.044	26.644	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	166	LEU	0	-0.043	0.003	27.241	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	167	THR	0	-0.013	-0.012	28.194	0.004	0.004	0.000	0.000	0.000	0.000
171	A	168	SER	0	-0.010	-0.004	30.738	-0.013	-0.013	0.000	0.000	0.000	0.000

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