FMO DATABASE

FMODB ID: 49L2N

Calculation Name: 4N0P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N0P

Chain ID: A

ChEMBL ID:

UniProt ID: Q9A495

Base Structure: X-ray

Registration Date: 2023-06-22

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1160454.32849
FMO2-HF: Nuclear repulsion	1108736.502203
FMO2-HF: Total energy	-51717.826286
FMO2-MP2: Total energy	-51868.070583

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:HIS)

Summations of interaction energy for fragment #1(A:-7: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.
-21.725	-15.032	3.828	-3.405	-7.116	0.028

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.032

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

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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	-5	ASN	0	0.005	0.014	3.205	-0.962	1.650	0.004	-1.347	-1.269	0.007
4	A	-4	LEU	0	0.018	0.014	4.852	1.468	1.503	-0.001	-0.006	-0.027	0.000
5	A	-3	TYR	0	-0.020	0.000	3.607	-1.171	-0.792	0.004	-0.055	-0.328	0.000
6	A	-2	PHE	0	0.055	0.022	8.858	-0.106	-0.106	0.000	0.000	0.000	0.000
7	A	-1	GLN	0	-0.016	0.004	9.768	-0.128	-0.128	0.000	0.000	0.000	0.000
8	A	0	GLY	0	-0.001	0.006	12.537	-0.129	-0.129	0.000	0.000	0.000	0.000
9	A	124	ILE	0	0.008	0.005	8.997	0.073	0.073	0.000	0.000	0.000	0.000
10	A	125	PRO	0	0.011	-0.003	12.438	-0.146	-0.146	0.000	0.000	0.000	0.000
11	A	126	ARG	1	0.936	0.963	15.500	-0.339	-0.339	0.000	0.000	0.000	0.000
12	A	127	ILE	0	-0.016	0.009	14.169	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	128	THR	0	0.014	0.004	18.482	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	129	ILE	0	0.009	-0.002	13.685	0.017	0.017	0.000	0.000	0.000	0.000
15	A	130	HIS	0	0.038	0.038	17.784	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	131	ALA	0	-0.001	-0.006	15.936	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	132	PHE	0	0.058	0.040	17.626	0.014	0.014	0.000	0.000	0.000	0.000
18	A	133	CYS	0	-0.034	-0.009	16.415	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	134	ALA	0	-0.005	-0.017	19.015	0.011	0.011	0.000	0.000	0.000	0.000
20	A	135	ARG	1	0.858	0.945	17.029	0.294	0.294	0.000	0.000	0.000	0.000
21	A	136	PRO	0	0.023	0.004	18.775	0.023	0.023	0.000	0.000	0.000	0.000
22	A	137	GLU	-1	-0.853	-0.941	15.933	-0.135	-0.135	0.000	0.000	0.000	0.000
23	A	138	THR	0	-0.034	-0.053	13.388	0.035	0.035	0.000	0.000	0.000	0.000
24	A	139	ALA	0	0.051	0.032	14.889	0.065	0.065	0.000	0.000	0.000	0.000
25	A	140	ALA	0	-0.012	-0.011	17.045	0.064	0.064	0.000	0.000	0.000	0.000
26	A	141	LEU	0	-0.089	-0.032	9.526	0.090	0.090	0.000	0.000	0.000	0.000
27	A	142	ILE	0	0.031	0.002	12.174	0.154	0.154	0.000	0.000	0.000	0.000
28	A	143	GLU	-1	-0.858	-0.933	13.835	0.390	0.390	0.000	0.000	0.000	0.000
29	A	144	LYS	1	0.887	0.949	14.421	-0.279	-0.279	0.000	0.000	0.000	0.000
30	A	145	ALA	0	-0.029	-0.016	10.909	0.115	0.115	0.000	0.000	0.000	0.000
31	A	146	ALA	0	0.012	0.003	12.620	0.129	0.129	0.000	0.000	0.000	0.000
32	A	147	ALA	0	-0.003	0.005	15.529	0.001	0.001	0.000	0.000	0.000	0.000
33	A	148	ASP	-1	-0.799	-0.856	13.058	1.351	1.351	0.000	0.000	0.000	0.000
34	A	149	ARG	1	0.994	0.972	15.485	-0.576	-0.576	0.000	0.000	0.000	0.000
35	A	150	ARG	1	0.752	0.857	9.627	-1.902	-1.902	0.000	0.000	0.000	0.000
36	A	151	MET	0	0.023	0.012	12.334	0.143	0.143	0.000	0.000	0.000	0.000
37	A	152	SER	0	-0.021	-0.005	14.591	-0.114	-0.114	0.000	0.000	0.000	0.000
38	A	153	ARG	1	0.833	0.920	16.077	-0.775	-0.775	0.000	0.000	0.000	0.000
39	A	154	ALA	0	0.005	0.000	15.327	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	155	ALA	0	0.006	0.011	17.462	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	156	THR	0	-0.018	-0.016	15.822	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	157	ILE	0	-0.036	-0.015	18.806	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	158	VAL	0	0.015	0.013	17.387	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	159	ARG	1	0.839	0.923	19.974	-0.103	-0.103	0.000	0.000	0.000	0.000
45	A	160	ASP	-1	-0.888	-0.943	21.446	0.002	0.002	0.000	0.000	0.000	0.000
46	A	161	GLY	0	0.037	0.003	23.936	0.000	0.000	0.000	0.000	0.000	0.000
47	A	162	GLY	0	0.012	0.015	21.186	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	163	LEU	0	-0.028	-0.030	19.730	0.018	0.018	0.000	0.000	0.000	0.000
49	A	164	GLU	-1	-0.838	-0.892	21.905	-0.158	-0.158	0.000	0.000	0.000	0.000
50	A	165	ALA	0	0.068	0.036	25.292	0.011	0.011	0.000	0.000	0.000	0.000
51	A	166	ALA	0	-0.042	-0.019	21.996	0.017	0.017	0.000	0.000	0.000	0.000
52	A	167	VAL	0	-0.014	-0.010	24.016	0.013	0.013	0.000	0.000	0.000	0.000
53	A	168	ASP	-1	-0.880	-0.930	26.294	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	169	TYR	0	-0.063	-0.037	25.986	0.021	0.021	0.000	0.000	0.000	0.000
55	A	170	TYR	0	-0.007	-0.036	22.027	0.012	0.012	0.000	0.000	0.000	0.000
56	A	171	GLN	0	-0.053	-0.015	27.611	0.001	0.001	0.000	0.000	0.000	0.000
57	A	172	ASN	0	-0.107	-0.048	30.799	0.010	0.010	0.000	0.000	0.000	0.000
58	A	173	GLN	0	-0.040	-0.005	28.279	0.009	0.009	0.000	0.000	0.000	0.000
59	A	174	PRO	0	0.033	0.021	27.509	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	175	THR	0	-0.020	-0.036	22.295	0.005	0.005	0.000	0.000	0.000	0.000
61	A	176	PRO	0	-0.085	-0.026	19.688	0.017	0.017	0.000	0.000	0.000	0.000
62	A	177	SER	0	0.004	-0.019	18.155	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	178	LEU	0	-0.035	-0.014	11.934	0.030	0.030	0.000	0.000	0.000	0.000
64	A	179	VAL	0	0.055	0.036	16.513	0.020	0.020	0.000	0.000	0.000	0.000
65	A	180	MET	0	-0.048	-0.025	10.686	0.026	0.026	0.000	0.000	0.000	0.000
66	A	181	VAL	0	0.025	0.015	15.196	0.030	0.030	0.000	0.000	0.000	0.000
67	A	182	GLU	-1	-0.710	-0.830	15.586	-0.320	-0.320	0.000	0.000	0.000	0.000
68	A	183	THR	0	0.006	-0.027	17.597	0.039	0.039	0.000	0.000	0.000	0.000
69	A	184	LEU	0	-0.029	-0.023	19.925	-0.045	-0.045	0.000	0.000	0.000	0.000
70	A	185	ASP	-1	-0.819	-0.875	22.623	-0.183	-0.183	0.000	0.000	0.000	0.000
71	A	186	GLY	0	0.001	0.003	21.767	0.003	0.003	0.000	0.000	0.000	0.000
72	A	187	ALA	0	0.004	-0.008	19.925	0.009	0.009	0.000	0.000	0.000	0.000
73	A	188	GLN	0	0.025	0.008	20.892	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	189	ARG	1	0.879	0.923	24.093	0.165	0.165	0.000	0.000	0.000	0.000
75	A	190	LEU	0	0.027	0.014	16.490	0.014	0.014	0.000	0.000	0.000	0.000
76	A	191	LEU	0	-0.006	-0.007	18.696	0.009	0.009	0.000	0.000	0.000	0.000
77	A	192	HIS	0	0.032	0.024	21.620	0.011	0.011	0.000	0.000	0.000	0.000
78	A	193	LEU	0	-0.008	-0.007	23.207	0.023	0.023	0.000	0.000	0.000	0.000
79	A	194	LEU	0	-0.004	-0.002	17.311	0.014	0.014	0.000	0.000	0.000	0.000
80	A	195	ASP	-1	-0.839	-0.904	21.486	-0.200	-0.200	0.000	0.000	0.000	0.000
81	A	196	SER	0	-0.053	-0.044	24.364	0.024	0.024	0.000	0.000	0.000	0.000
82	A	197	LEU	0	0.002	0.005	19.860	0.017	0.017	0.000	0.000	0.000	0.000
83	A	198	ALA	0	0.012	0.006	22.199	0.023	0.023	0.000	0.000	0.000	0.000
84	A	199	GLN	0	-0.082	-0.044	23.577	0.018	0.018	0.000	0.000	0.000	0.000
85	A	200	VAL	0	-0.035	-0.004	25.757	0.011	0.011	0.000	0.000	0.000	0.000
86	A	201	CYS	0	-0.056	-0.020	21.957	0.009	0.009	0.000	0.000	0.000	0.000
87	A	202	ASP	-1	-0.805	-0.866	24.116	0.062	0.062	0.000	0.000	0.000	0.000
88	A	203	PRO	0	-0.024	-0.037	23.251	0.002	0.002	0.000	0.000	0.000	0.000
89	A	204	GLY	0	-0.029	-0.009	20.201	0.020	0.020	0.000	0.000	0.000	0.000
90	A	205	THR	0	-0.047	-0.022	18.803	0.057	0.057	0.000	0.000	0.000	0.000
91	A	206	LYS	1	0.864	0.941	12.697	-0.430	-0.430	0.000	0.000	0.000	0.000
92	A	207	VAL	0	0.042	0.015	14.907	0.020	0.020	0.000	0.000	0.000	0.000
93	A	208	VAL	0	-0.034	-0.015	9.720	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	209	VAL	0	0.010	0.007	11.776	0.098	0.098	0.000	0.000	0.000	0.000
95	A	210	VAL	0	-0.029	-0.010	11.000	-0.209	-0.209	0.000	0.000	0.000	0.000
96	A	211	GLY	0	0.034	0.014	12.614	0.118	0.118	0.000	0.000	0.000	0.000
97	A	212	GLN	0	0.023	0.003	13.144	-0.160	-0.160	0.000	0.000	0.000	0.000
98	A	213	THR	0	-0.023	0.000	15.381	0.018	0.018	0.000	0.000	0.000	0.000
99	A	214	ASN	0	0.026	0.027	11.499	-0.282	-0.282	0.000	0.000	0.000	0.000
100	A	215	ASP	-1	-0.805	-0.902	13.533	-0.577	-0.577	0.000	0.000	0.000	0.000
101	A	216	ILE	0	0.027	0.015	13.059	-0.076	-0.076	0.000	0.000	0.000	0.000
102	A	217	ALA	0	-0.086	-0.049	14.536	0.018	0.018	0.000	0.000	0.000	0.000
103	A	218	LEU	0	0.024	0.004	15.190	0.036	0.036	0.000	0.000	0.000	0.000
104	A	219	TYR	0	-0.041	-0.031	7.016	0.260	0.260	0.000	0.000	0.000	0.000
105	A	220	ARG	1	0.951	0.975	13.089	0.615	0.615	0.000	0.000	0.000	0.000
106	A	221	GLU	-1	-0.755	-0.830	15.315	-0.295	-0.295	0.000	0.000	0.000	0.000
107	A	222	LEU	0	-0.006	-0.007	13.584	0.064	0.064	0.000	0.000	0.000	0.000
108	A	223	MET	0	-0.003	0.008	9.798	0.086	0.086	0.000	0.000	0.000	0.000
109	A	224	ARG	1	0.768	0.856	14.243	0.410	0.410	0.000	0.000	0.000	0.000
110	A	225	ARG	1	0.752	0.852	17.710	0.349	0.349	0.000	0.000	0.000	0.000
111	A	226	GLY	0	0.010	0.017	16.240	0.046	0.046	0.000	0.000	0.000	0.000
112	A	227	VAL	0	-0.052	-0.022	12.432	0.053	0.053	0.000	0.000	0.000	0.000
113	A	228	SER	0	-0.028	-0.022	11.855	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	229	GLU	-1	-0.803	-0.895	4.817	-4.225	-4.163	-0.001	-0.002	-0.058	0.000
115	A	230	TYR	0	-0.062	-0.048	8.103	0.464	0.464	0.000	0.000	0.000	0.000
116	A	231	LEU	0	0.001	-0.004	5.262	-0.619	-0.619	0.000	0.000	0.000	0.000
117	A	232	THR	0	0.013	-0.008	8.048	0.501	0.501	0.000	0.000	0.000	0.000
118	A	233	GLN	0	-0.015	-0.008	9.280	-0.118	-0.118	0.000	0.000	0.000	0.000
119	A	234	PRO	0	-0.038	-0.021	11.661	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	235	LEU	0	0.013	0.008	6.279	-0.187	-0.187	0.000	0.000	0.000	0.000
121	A	236	GLY	0	0.029	0.009	7.410	0.122	0.122	0.000	0.000	0.000	0.000
122	A	237	PRO	0	0.032	-0.005	7.522	0.176	0.176	0.000	0.000	0.000	0.000
123	A	238	LEU	0	-0.004	0.003	6.020	0.075	0.075	0.000	0.000	0.000	0.000
124	A	239	GLN	0	0.038	0.011	3.218	1.942	2.427	0.028	-0.113	-0.401	0.000
125	A	240	VAL	0	0.049	0.036	3.910	0.049	0.340	0.002	-0.079	-0.214	0.000
126	A	241	ILE	0	-0.022	-0.008	6.676	0.271	0.271	0.000	0.000	0.000	0.000
127	A	242	ARG	1	0.844	0.908	2.577	-13.831	-11.716	3.790	-1.707	-4.198	0.021
128	A	243	ALA	0	0.021	0.028	4.351	-0.744	-0.229	0.001	-0.065	-0.451	0.000
129	A	244	VAL	0	0.022	0.000	5.499	-0.671	-0.671	0.000	0.000	0.000	0.000
130	A	245	GLY	0	-0.001	-0.018	7.064	-0.366	-0.366	0.000	0.000	0.000	0.000
131	A	246	ALA	0	-0.019	-0.019	3.774	-0.674	-0.475	0.001	-0.031	-0.170	0.000
132	A	247	LEU	0	-0.006	0.010	5.868	-0.556	-0.556	0.000	0.000	0.000	0.000
133	A	248	TYR	0	-0.062	-0.035	9.221	-0.321	-0.321	0.000	0.000	0.000	0.000
134	A	249	ALA	0	-0.035	0.006	7.545	-0.173	-0.173	0.000	0.000	0.000	0.000

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