FMO DATABASE

FMODB ID: K92Y3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1157752.679632
FMO2-HF: Nuclear repulsion	1106035.045774
FMO2-HF: Total energy	-51717.633858
FMO2-MP2: Total energy	-51867.898748

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.
-22.429	-15.582	4.42	-3.754	-7.51	0.026

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 : 0.066 / q_NPA : 0.035

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	-5	ASN	0	-0.005	0.001	3.343	-1.880	1.263	-0.016	-1.681	-1.446	0.009
4	A	-4	LEU	0	0.027	0.018	5.052	1.501	1.546	-0.001	-0.003	-0.040	0.000
5	A	-3	TYR	0	-0.015	0.001	3.801	-0.999	-0.709	0.001	-0.034	-0.257	0.000
6	A	-2	PHE	0	0.036	0.013	9.005	-0.133	-0.133	0.000	0.000	0.000	0.000
7	A	-1	GLN	0	-0.013	-0.002	9.608	-0.124	-0.124	0.000	0.000	0.000	0.000
8	A	0	GLY	0	-0.022	-0.005	12.282	-0.118	-0.118	0.000	0.000	0.000	0.000
9	A	124	ILE	0	0.001	0.000	8.921	0.058	0.058	0.000	0.000	0.000	0.000
10	A	125	PRO	0	-0.036	-0.018	12.545	-0.148	-0.148	0.000	0.000	0.000	0.000
11	A	126	ARG	1	0.937	0.962	15.552	-0.360	-0.360	0.000	0.000	0.000	0.000
12	A	127	ILE	0	-0.007	0.012	14.117	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	128	THR	0	0.023	0.009	18.473	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	129	ILE	0	0.003	-0.007	13.790	0.006	0.006	0.000	0.000	0.000	0.000
15	A	130	HIS	0	0.042	0.038	17.835	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	131	ALA	0	0.003	0.008	15.973	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	132	PHE	0	0.038	0.021	17.682	0.016	0.016	0.000	0.000	0.000	0.000
18	A	133	CYS	0	-0.038	-0.012	16.296	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	134	ALA	0	0.006	-0.020	18.912	0.019	0.019	0.000	0.000	0.000	0.000
20	A	135	ARG	1	0.877	0.964	17.180	0.365	0.365	0.000	0.000	0.000	0.000
21	A	136	PRO	0	0.026	0.005	18.829	0.018	0.018	0.000	0.000	0.000	0.000
22	A	137	GLU	-1	-0.876	-0.952	16.330	-0.198	-0.198	0.000	0.000	0.000	0.000
23	A	138	THR	0	-0.042	-0.054	13.436	0.017	0.017	0.000	0.000	0.000	0.000
24	A	139	ALA	0	0.033	0.027	14.894	0.063	0.063	0.000	0.000	0.000	0.000
25	A	140	ALA	0	0.017	0.007	17.112	0.062	0.062	0.000	0.000	0.000	0.000
26	A	141	LEU	0	-0.074	-0.025	9.532	0.101	0.101	0.000	0.000	0.000	0.000
27	A	142	ILE	0	0.029	-0.002	12.223	0.148	0.148	0.000	0.000	0.000	0.000
28	A	143	GLU	-1	-0.870	-0.936	13.774	0.358	0.358	0.000	0.000	0.000	0.000
29	A	144	LYS	1	0.884	0.942	13.989	-0.221	-0.221	0.000	0.000	0.000	0.000
30	A	145	ALA	0	-0.026	-0.021	10.855	0.107	0.107	0.000	0.000	0.000	0.000
31	A	146	ALA	0	0.000	0.000	12.578	0.127	0.127	0.000	0.000	0.000	0.000
32	A	147	ALA	0	0.006	0.014	15.602	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	148	ASP	-1	-0.798	-0.863	12.922	1.350	1.350	0.000	0.000	0.000	0.000
34	A	149	ARG	1	0.990	0.975	15.453	-0.576	-0.576	0.000	0.000	0.000	0.000
35	A	150	ARG	1	0.765	0.860	9.676	-1.950	-1.950	0.000	0.000	0.000	0.000
36	A	151	MET	0	0.000	0.001	12.388	0.183	0.183	0.000	0.000	0.000	0.000
37	A	152	SER	0	0.001	0.010	14.986	-0.113	-0.113	0.000	0.000	0.000	0.000
38	A	153	ARG	1	0.904	0.950	17.352	-0.705	-0.705	0.000	0.000	0.000	0.000
39	A	154	ALA	0	-0.018	0.001	15.667	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	155	ALA	0	0.002	0.010	17.805	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	156	THR	0	-0.004	-0.012	15.804	0.008	0.008	0.000	0.000	0.000	0.000
42	A	157	ILE	0	-0.037	-0.015	18.787	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	158	VAL	0	0.028	0.021	17.710	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	159	ARG	1	0.856	0.925	20.251	-0.092	-0.092	0.000	0.000	0.000	0.000
45	A	160	ASP	-1	-0.920	-0.958	21.638	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	161	GLY	0	0.047	0.004	24.033	0.005	0.005	0.000	0.000	0.000	0.000
47	A	162	GLY	0	-0.015	0.001	21.008	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	163	LEU	0	-0.004	-0.017	19.997	0.020	0.020	0.000	0.000	0.000	0.000
49	A	164	GLU	-1	-0.843	-0.907	22.097	-0.176	-0.176	0.000	0.000	0.000	0.000
50	A	165	ALA	0	0.059	0.038	25.069	0.015	0.015	0.000	0.000	0.000	0.000
51	A	166	ALA	0	-0.038	-0.010	22.146	0.019	0.019	0.000	0.000	0.000	0.000
52	A	167	VAL	0	-0.012	-0.018	24.220	0.015	0.015	0.000	0.000	0.000	0.000
53	A	168	ASP	-1	-0.885	-0.928	26.509	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	169	TYR	0	-0.074	-0.054	26.180	0.023	0.023	0.000	0.000	0.000	0.000
55	A	170	TYR	0	-0.025	-0.040	22.444	0.013	0.013	0.000	0.000	0.000	0.000
56	A	171	GLN	0	-0.058	-0.012	28.018	0.004	0.004	0.000	0.000	0.000	0.000
57	A	172	ASN	0	-0.069	-0.037	31.468	0.011	0.011	0.000	0.000	0.000	0.000
58	A	173	GLN	0	-0.037	0.002	28.629	0.009	0.009	0.000	0.000	0.000	0.000
59	A	174	PRO	0	0.052	0.027	27.967	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	175	THR	0	0.014	-0.007	22.653	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	176	PRO	0	-0.081	-0.021	20.226	0.019	0.019	0.000	0.000	0.000	0.000
62	A	177	SER	0	-0.021	-0.014	18.082	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	178	LEU	0	-0.029	-0.007	12.394	0.016	0.016	0.000	0.000	0.000	0.000
64	A	179	VAL	0	0.051	0.038	16.929	0.013	0.013	0.000	0.000	0.000	0.000
65	A	180	MET	0	-0.042	-0.025	10.796	0.013	0.013	0.000	0.000	0.000	0.000
66	A	181	VAL	0	0.038	0.022	15.298	0.028	0.028	0.000	0.000	0.000	0.000
67	A	182	GLU	-1	-0.720	-0.831	15.671	-0.403	-0.403	0.000	0.000	0.000	0.000
68	A	183	THR	0	0.001	-0.030	17.592	0.045	0.045	0.000	0.000	0.000	0.000
69	A	184	LEU	0	-0.046	-0.038	19.926	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	185	ASP	-1	-0.818	-0.892	22.505	-0.205	-0.205	0.000	0.000	0.000	0.000
71	A	186	GLY	0	-0.023	-0.003	21.595	0.005	0.005	0.000	0.000	0.000	0.000
72	A	187	ALA	0	0.010	-0.009	19.961	0.011	0.011	0.000	0.000	0.000	0.000
73	A	188	GLN	0	0.004	-0.004	20.997	0.006	0.006	0.000	0.000	0.000	0.000
74	A	189	ARG	1	0.933	0.963	24.378	0.185	0.185	0.000	0.000	0.000	0.000
75	A	190	LEU	0	0.017	0.011	16.736	0.014	0.014	0.000	0.000	0.000	0.000
76	A	191	LEU	0	-0.021	-0.018	19.062	0.013	0.013	0.000	0.000	0.000	0.000
77	A	192	HIS	0	0.032	0.027	22.024	0.014	0.014	0.000	0.000	0.000	0.000
78	A	193	LEU	0	-0.011	-0.015	23.374	0.022	0.022	0.000	0.000	0.000	0.000
79	A	194	LEU	0	-0.009	-0.007	17.706	0.015	0.015	0.000	0.000	0.000	0.000
80	A	195	ASP	-1	-0.839	-0.902	21.981	-0.194	-0.194	0.000	0.000	0.000	0.000
81	A	196	SER	0	-0.039	-0.026	24.980	0.023	0.023	0.000	0.000	0.000	0.000
82	A	197	LEU	0	-0.009	-0.008	20.297	0.017	0.017	0.000	0.000	0.000	0.000
83	A	198	ALA	0	0.011	0.008	22.857	0.024	0.024	0.000	0.000	0.000	0.000
84	A	199	GLN	0	-0.067	-0.033	24.107	0.017	0.017	0.000	0.000	0.000	0.000
85	A	200	VAL	0	-0.026	-0.005	26.170	0.011	0.011	0.000	0.000	0.000	0.000
86	A	201	CYS	0	-0.095	-0.030	22.529	0.010	0.010	0.000	0.000	0.000	0.000
87	A	202	ASP	-1	-0.819	-0.902	24.723	0.065	0.065	0.000	0.000	0.000	0.000
88	A	203	PRO	0	-0.013	-0.029	23.327	0.003	0.003	0.000	0.000	0.000	0.000
89	A	204	GLY	0	-0.045	-0.023	20.308	0.017	0.017	0.000	0.000	0.000	0.000
90	A	205	THR	0	-0.031	-0.009	19.147	0.043	0.043	0.000	0.000	0.000	0.000
91	A	206	LYS	1	0.848	0.928	12.623	-0.461	-0.461	0.000	0.000	0.000	0.000
92	A	207	VAL	0	0.060	0.024	15.605	0.021	0.021	0.000	0.000	0.000	0.000
93	A	208	VAL	0	-0.030	-0.014	9.918	-0.048	-0.048	0.000	0.000	0.000	0.000
94	A	209	VAL	0	0.009	0.009	11.943	0.084	0.084	0.000	0.000	0.000	0.000
95	A	210	VAL	0	-0.018	-0.003	10.930	-0.235	-0.235	0.000	0.000	0.000	0.000
96	A	211	GLY	0	0.043	0.016	12.139	0.145	0.145	0.000	0.000	0.000	0.000
97	A	212	GLN	0	0.018	-0.012	13.053	-0.137	-0.137	0.000	0.000	0.000	0.000
98	A	213	THR	0	-0.016	0.007	15.082	0.032	0.032	0.000	0.000	0.000	0.000
99	A	214	ASN	0	0.027	0.024	11.486	-0.297	-0.297	0.000	0.000	0.000	0.000
100	A	215	ASP	-1	-0.807	-0.918	13.401	-0.598	-0.598	0.000	0.000	0.000	0.000
101	A	216	ILE	0	0.019	0.014	13.346	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	217	ALA	0	-0.066	-0.034	14.842	0.016	0.016	0.000	0.000	0.000	0.000
103	A	218	LEU	0	0.025	0.011	15.324	0.042	0.042	0.000	0.000	0.000	0.000
104	A	219	TYR	0	-0.004	0.003	7.479	0.232	0.232	0.000	0.000	0.000	0.000
105	A	220	ARG	1	0.946	0.965	13.341	0.628	0.628	0.000	0.000	0.000	0.000
106	A	221	GLU	-1	-0.769	-0.835	15.528	-0.287	-0.287	0.000	0.000	0.000	0.000
107	A	222	LEU	0	-0.001	-0.006	13.721	0.063	0.063	0.000	0.000	0.000	0.000
108	A	223	MET	0	-0.005	0.008	10.652	0.061	0.061	0.000	0.000	0.000	0.000
109	A	224	ARG	1	0.792	0.872	14.467	0.403	0.403	0.000	0.000	0.000	0.000
110	A	225	ARG	1	0.748	0.848	18.000	0.344	0.344	0.000	0.000	0.000	0.000
111	A	226	GLY	0	0.013	0.022	16.826	0.050	0.050	0.000	0.000	0.000	0.000
112	A	227	VAL	0	-0.059	-0.021	12.613	0.054	0.054	0.000	0.000	0.000	0.000
113	A	228	SER	0	-0.060	-0.035	11.827	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	229	GLU	-1	-0.821	-0.924	5.174	-3.553	-3.482	-0.001	0.000	-0.069	0.000
115	A	230	TYR	0	-0.070	-0.057	8.050	0.425	0.425	0.000	0.000	0.000	0.000
116	A	231	LEU	0	-0.029	-0.019	5.275	-0.742	-0.742	0.000	0.000	0.000	0.000
117	A	232	THR	0	0.005	-0.003	7.732	0.531	0.531	0.000	0.000	0.000	0.000
118	A	233	GLN	0	0.006	0.012	9.104	-0.212	-0.212	0.000	0.000	0.000	0.000
119	A	234	PRO	0	-0.051	-0.024	11.390	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	235	LEU	0	0.025	0.009	5.986	-0.266	-0.266	0.000	0.000	0.000	0.000
121	A	236	GLY	0	0.037	0.018	7.064	0.191	0.191	0.000	0.000	0.000	0.000
122	A	237	PRO	0	0.031	-0.013	7.332	0.130	0.130	0.000	0.000	0.000	0.000
123	A	238	LEU	0	-0.007	0.002	5.964	0.061	0.061	0.000	0.000	0.000	0.000
124	A	239	GLN	0	0.024	0.003	3.028	1.494	2.083	0.059	-0.136	-0.512	0.000
125	A	240	VAL	0	0.054	0.038	3.977	0.232	0.483	0.001	-0.057	-0.195	0.000
126	A	241	ILE	0	-0.012	-0.004	6.740	0.259	0.259	0.000	0.000	0.000	0.000
127	A	242	ARG	1	0.848	0.912	2.434	-14.014	-12.129	4.378	-1.781	-4.482	0.017
128	A	243	ALA	0	0.001	0.017	4.591	-0.825	-0.422	-0.001	-0.037	-0.364	0.000
129	A	244	VAL	0	0.019	0.005	5.733	-0.574	-0.574	0.000	0.000	0.000	0.000
130	A	245	GLY	0	0.004	-0.019	7.029	-0.338	-0.338	0.000	0.000	0.000	0.000
131	A	246	ALA	0	-0.023	-0.019	3.926	-0.596	-0.426	0.000	-0.025	-0.145	0.000
132	A	247	LEU	0	-0.011	0.013	6.005	-0.524	-0.524	0.000	0.000	0.000	0.000
133	A	248	TYR	0	-0.019	-0.021	9.418	-0.296	-0.296	0.000	0.000	0.000	0.000
134	A	249	ALA	0	-0.031	0.012	7.858	-0.189	-0.189	0.000	0.000	0.000	0.000

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