FMO DATABASE

FMODB ID: N94QQ

Calculation Name: 5N8Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N8Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q67A25

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	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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1525660.42933
FMO2-HF: Nuclear repulsion	1463773.394717
FMO2-HF: Total energy	-61887.034613
FMO2-MP2: Total energy	-62068.449607

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:36:ILE)

Summations of interaction energy for fragment #1(A:36:ILE)

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.
-1.3	0.487	1.111	-0.99	-1.907	0.001

Interaction energy analysis for fragmet #1(A:36:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.024

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	38	GLN	0	-0.010	0.006	2.208	-1.117	0.670	1.111	-0.990	-1.907	0.001
4	A	39	VAL	0	-0.005	-0.010	5.417	0.323	0.323	0.000	0.000	0.000	0.000
5	A	40	SER	0	0.021	0.011	8.111	0.018	0.018	0.000	0.000	0.000	0.000
6	A	41	THR	0	-0.020	-0.011	11.531	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	42	VAL	0	-0.021	-0.008	14.176	0.039	0.039	0.000	0.000	0.000	0.000
8	A	43	THR	0	0.037	0.019	17.977	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	44	LYS	1	0.887	0.952	20.062	0.119	0.119	0.000	0.000	0.000	0.000
10	A	45	VAL	0	0.039	0.007	23.195	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	46	ILE	0	-0.047	0.006	25.877	0.011	0.011	0.000	0.000	0.000	0.000
12	A	47	HIS	0	0.025	-0.011	28.962	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	48	HIS	0	0.032	0.010	31.946	0.000	0.000	0.000	0.000	0.000	0.000
14	A	49	GLU	-1	-0.842	-0.905	34.962	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	50	LEU	0	-0.023	0.002	38.019	0.002	0.002	0.000	0.000	0.000	0.000
16	A	51	GLU	-1	-0.875	-0.945	40.851	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	52	VAL	0	0.021	0.003	42.715	0.000	0.000	0.000	0.000	0.000	0.000
18	A	53	ALA	0	-0.052	-0.025	45.522	0.001	0.001	0.000	0.000	0.000	0.000
19	A	54	ALA	0	0.063	0.015	46.596	0.001	0.001	0.000	0.000	0.000	0.000
20	A	55	SER	0	-0.005	-0.005	46.479	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	56	ALA	0	0.057	-0.002	41.849	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	57	ASP	-1	-0.834	-0.901	42.258	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	58	ASP	-1	-0.829	-0.867	43.615	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	59	ILE	0	0.012	-0.002	39.886	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	60	TRP	0	-0.003	-0.016	33.437	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	61	THR	0	-0.029	-0.011	39.086	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	62	VAL	0	0.005	0.011	39.575	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	63	TYR	0	0.044	0.014	34.281	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	64	SER	0	-0.078	-0.051	35.091	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	65	TRP	0	0.045	0.035	36.422	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	66	PRO	0	0.027	0.014	35.738	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	67	GLY	0	-0.059	-0.033	36.156	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	68	LEU	0	0.024	0.009	34.679	0.000	0.000	0.000	0.000	0.000	0.000
34	A	69	ALA	0	0.012	0.012	32.623	0.000	0.000	0.000	0.000	0.000	0.000
35	A	70	LYS	1	0.961	0.955	34.327	0.083	0.083	0.000	0.000	0.000	0.000
36	A	71	HIS	0	-0.045	-0.015	36.609	0.003	0.003	0.000	0.000	0.000	0.000
37	A	72	LEU	0	-0.013	-0.002	32.575	0.003	0.003	0.000	0.000	0.000	0.000
38	A	73	PRO	0	0.022	0.003	36.597	0.001	0.001	0.000	0.000	0.000	0.000
39	A	74	ASP	-1	-0.926	-0.957	38.719	-0.065	-0.065	0.000	0.000	0.000	0.000
40	A	75	LEU	0	-0.053	-0.023	37.188	0.003	0.003	0.000	0.000	0.000	0.000
41	A	76	LEU	0	-0.029	-0.014	35.134	0.002	0.002	0.000	0.000	0.000	0.000
42	A	77	PRO	0	0.001	-0.009	38.810	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	78	GLY	0	-0.025	-0.014	40.560	0.000	0.000	0.000	0.000	0.000	0.000
44	A	79	ALA	0	0.017	0.025	35.399	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	80	PHE	0	-0.064	-0.043	31.769	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	81	GLU	-1	-0.902	-0.948	33.162	-0.100	-0.100	0.000	0.000	0.000	0.000
47	A	82	LYS	1	0.846	0.896	29.054	0.135	0.135	0.000	0.000	0.000	0.000
48	A	83	LEU	0	-0.013	0.005	30.998	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	84	GLU	-1	-0.914	-0.927	29.494	-0.128	-0.128	0.000	0.000	0.000	0.000
50	A	85	ILE	0	-0.021	-0.010	29.610	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	86	ILE	0	-0.023	-0.009	25.897	0.004	0.004	0.000	0.000	0.000	0.000
52	A	87	GLY	0	0.024	-0.005	28.531	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	88	ASP	-1	-0.921	-0.962	30.749	-0.095	-0.095	0.000	0.000	0.000	0.000
54	A	89	GLY	0	0.022	0.013	32.237	0.006	0.006	0.000	0.000	0.000	0.000
55	A	90	GLY	0	-0.018	-0.007	32.389	0.002	0.002	0.000	0.000	0.000	0.000
56	A	91	VAL	0	-0.034	-0.037	27.119	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	92	GLY	0	-0.014	-0.007	25.282	0.001	0.001	0.000	0.000	0.000	0.000
58	A	93	THR	0	-0.018	-0.004	25.880	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	94	ILE	0	-0.012	-0.014	22.262	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	95	LEU	0	-0.026	0.004	25.954	0.011	0.011	0.000	0.000	0.000	0.000
61	A	96	ASH	0	-0.111	-0.090	25.296	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	97	MET	0	-0.002	0.008	26.860	0.013	0.013	0.000	0.000	0.000	0.000
63	A	98	THR	0	0.022	-0.011	27.758	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	99	PHE	0	-0.026	-0.018	28.246	0.008	0.008	0.000	0.000	0.000	0.000
65	A	100	VAL	0	0.031	0.017	32.276	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	101	PRO	0	0.000	-0.013	33.925	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	102	GLY	0	-0.038	-0.017	34.028	0.004	0.004	0.000	0.000	0.000	0.000
68	A	103	GLU	-1	-0.918	-0.937	31.980	-0.087	-0.087	0.000	0.000	0.000	0.000
69	A	104	PHE	0	-0.093	-0.028	23.250	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	105	PRO	0	-0.001	-0.017	24.983	0.002	0.002	0.000	0.000	0.000	0.000
71	A	106	HIS	0	0.015	0.009	26.727	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	107	GLU	-1	-0.795	-0.848	24.723	-0.153	-0.153	0.000	0.000	0.000	0.000
73	A	108	TYR	0	-0.027	-0.017	22.488	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	109	LYS	1	0.836	0.909	20.717	0.249	0.249	0.000	0.000	0.000	0.000
75	A	110	GLU	-1	-0.828	-0.935	21.889	-0.159	-0.159	0.000	0.000	0.000	0.000
76	A	111	LYS	1	0.907	0.956	20.918	0.214	0.214	0.000	0.000	0.000	0.000
77	A	112	PHE	0	0.029	0.020	23.983	0.001	0.001	0.000	0.000	0.000	0.000
78	A	113	ILE	0	-0.041	-0.018	20.970	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	114	LEU	0	0.004	-0.002	24.504	0.004	0.004	0.000	0.000	0.000	0.000
80	A	115	VAL	0	0.016	-0.006	27.695	0.000	0.000	0.000	0.000	0.000	0.000
81	A	116	ASP	-1	-0.805	-0.869	31.283	-0.072	-0.072	0.000	0.000	0.000	0.000
82	A	117	ASN	0	0.050	0.002	33.017	0.003	0.003	0.000	0.000	0.000	0.000
83	A	118	GLU	-1	-0.913	-0.918	36.229	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	119	HIS	1	0.735	0.810	33.307	0.068	0.068	0.000	0.000	0.000	0.000
85	A	120	ARG	1	0.860	0.928	36.200	0.053	0.053	0.000	0.000	0.000	0.000
86	A	121	LEU	0	-0.001	0.009	29.555	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	122	LYS	1	0.876	0.939	29.947	0.100	0.100	0.000	0.000	0.000	0.000
88	A	123	LYS	1	0.910	0.958	23.971	0.133	0.133	0.000	0.000	0.000	0.000
89	A	124	VAL	0	0.006	0.005	25.414	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	125	GLN	0	0.011	0.004	16.500	0.013	0.013	0.000	0.000	0.000	0.000
91	A	126	MET	0	-0.001	0.028	20.285	0.000	0.000	0.000	0.000	0.000	0.000
92	A	127	ILE	0	-0.091	-0.061	17.604	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	128	GLU	-1	-0.843	-0.911	16.849	-0.310	-0.310	0.000	0.000	0.000	0.000
94	A	129	GLY	0	0.080	0.053	18.075	0.030	0.030	0.000	0.000	0.000	0.000
95	A	130	GLY	0	0.060	0.017	19.652	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	131	TYR	0	0.007	-0.026	20.639	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	132	LEU	0	-0.066	-0.024	15.477	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	133	ASP	-1	-0.938	-0.952	15.722	-0.321	-0.321	0.000	0.000	0.000	0.000
99	A	134	LEU	0	-0.050	-0.030	17.986	0.018	0.018	0.000	0.000	0.000	0.000
100	A	135	GLY	0	-0.011	-0.013	14.655	0.015	0.015	0.000	0.000	0.000	0.000
101	A	136	VAL	0	-0.033	-0.012	15.148	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	137	THR	0	-0.010	-0.014	11.073	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	138	TYR	0	-0.049	-0.034	13.351	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	139	TYR	0	0.049	0.014	16.001	0.021	0.021	0.000	0.000	0.000	0.000
105	A	140	MET	0	-0.038	-0.007	19.732	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	141	ASP	-1	-0.738	-0.842	22.227	-0.128	-0.128	0.000	0.000	0.000	0.000
107	A	142	THR	0	-0.100	-0.066	26.038	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	143	ILE	0	0.019	0.017	28.264	0.005	0.005	0.000	0.000	0.000	0.000
109	A	144	HIS	0	-0.061	-0.029	31.986	0.001	0.001	0.000	0.000	0.000	0.000
110	A	145	VAL	0	0.004	0.019	34.343	0.003	0.003	0.000	0.000	0.000	0.000
111	A	146	VAL	0	-0.032	-0.023	37.619	0.001	0.001	0.000	0.000	0.000	0.000
112	A	147	PRO	0	0.006	-0.001	40.103	0.001	0.001	0.000	0.000	0.000	0.000
113	A	148	THR	0	-0.017	-0.011	43.826	0.001	0.001	0.000	0.000	0.000	0.000
114	A	149	GLY	0	0.021	0.016	46.151	0.002	0.002	0.000	0.000	0.000	0.000
115	A	150	LYS	1	0.780	0.875	48.848	0.033	0.033	0.000	0.000	0.000	0.000
116	A	151	ASP	-1	-0.856	-0.925	50.022	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	152	SER	0	0.000	0.008	47.770	0.001	0.001	0.000	0.000	0.000	0.000
118	A	153	CYS	0	-0.068	-0.027	42.522	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	154	VAL	0	0.058	0.044	39.681	0.000	0.000	0.000	0.000	0.000	0.000
120	A	155	ILE	0	-0.031	-0.007	36.246	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	156	LYS	1	0.808	0.889	34.900	0.053	0.053	0.000	0.000	0.000	0.000
122	A	157	SER	0	0.045	0.012	32.176	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	158	SER	0	-0.015	-0.009	27.769	0.006	0.006	0.000	0.000	0.000	0.000
124	A	159	THR	0	-0.006	-0.017	24.252	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	160	GLU	-1	-0.893	-0.923	20.542	-0.160	-0.160	0.000	0.000	0.000	0.000
126	A	161	TYR	0	0.025	-0.004	19.652	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	162	HIS	0	-0.086	-0.048	15.447	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	163	VAL	0	0.029	0.013	16.248	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	164	LYS	1	0.979	0.999	10.226	0.511	0.511	0.000	0.000	0.000	0.000
130	A	165	PRO	0	0.042	0.025	13.924	0.026	0.026	0.000	0.000	0.000	0.000
131	A	166	GLU	-1	-0.901	-0.982	14.109	-0.191	-0.191	0.000	0.000	0.000	0.000
132	A	167	PHE	0	0.017	0.009	14.978	0.005	0.005	0.000	0.000	0.000	0.000
133	A	168	VAL	0	-0.048	-0.004	19.060	0.008	0.008	0.000	0.000	0.000	0.000
134	A	169	LYS	1	0.884	0.925	20.943	0.090	0.090	0.000	0.000	0.000	0.000
135	A	170	ILE	0	0.018	0.017	20.708	0.006	0.006	0.000	0.000	0.000	0.000
136	A	171	VAL	0	0.033	0.002	20.300	0.002	0.002	0.000	0.000	0.000	0.000
137	A	172	GLU	-1	-1.016	-0.992	23.446	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	173	PRO	0	0.038	0.024	25.856	0.002	0.002	0.000	0.000	0.000	0.000
139	A	174	LEU	0	-0.039	-0.016	24.704	0.002	0.002	0.000	0.000	0.000	0.000
140	A	175	ILE	0	-0.048	-0.001	22.269	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	176	THR	0	0.027	0.007	26.895	0.007	0.007	0.000	0.000	0.000	0.000
142	A	177	THR	0	0.026	-0.002	29.915	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	178	GLY	0	0.012	0.020	32.166	0.002	0.002	0.000	0.000	0.000	0.000
144	A	179	PRO	0	0.063	0.020	29.406	0.004	0.004	0.000	0.000	0.000	0.000
145	A	180	LEU	0	-0.030	-0.010	29.094	0.003	0.003	0.000	0.000	0.000	0.000
146	A	181	ALA	0	0.018	0.003	32.915	0.004	0.004	0.000	0.000	0.000	0.000
147	A	182	ALA	0	0.029	0.024	35.391	0.003	0.003	0.000	0.000	0.000	0.000
148	A	183	MET	0	0.015	0.012	32.708	0.004	0.004	0.000	0.000	0.000	0.000
149	A	184	ALA	0	-0.030	-0.016	36.331	0.004	0.004	0.000	0.000	0.000	0.000
150	A	185	ASP	-1	-0.899	-0.963	38.310	-0.056	-0.056	0.000	0.000	0.000	0.000
151	A	186	ALA	0	-0.024	-0.007	39.480	0.003	0.003	0.000	0.000	0.000	0.000
152	A	187	ILE	0	-0.003	-0.013	37.252	0.003	0.003	0.000	0.000	0.000	0.000
153	A	188	SER	0	0.010	0.006	41.334	0.004	0.004	0.000	0.000	0.000	0.000
154	A	189	LYS	1	0.937	0.970	43.762	0.053	0.053	0.000	0.000	0.000	0.000
155	A	190	LEU	0	-0.080	-0.032	42.902	0.002	0.002	0.000	0.000	0.000	0.000
156	A	191	VAL	0	-0.019	-0.011	44.350	0.002	0.002	0.000	0.000	0.000	0.000
157	A	192	LEU	0	-0.033	0.000	46.995	0.002	0.002	0.000	0.000	0.000	0.000
158	A	193	GLU	-1	-0.922	-0.950	49.153	-0.045	-0.045	0.000	0.000	0.000	0.000
159	A	194	HIS	0	0.017	0.005	51.405	0.000	0.000	0.000	0.000	0.000	0.000
160	A	195	LYS	1	0.837	0.915	48.772	0.049	0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:ILE)