FMO DATABASE

FMODB ID: 85LMY

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	OptH
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	-1524164.29957
FMO2-HF: Nuclear repulsion	1462278.046942
FMO2-HF: Total energy	-61886.252628
FMO2-MP2: Total energy	-62067.626705

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.
-0.857	-0.263	3.503	-1.697	-2.399	-0.006

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 : -0.013 / q_NPA : -0.013

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	0.001	0.003	1.725	-0.591	-0.041	3.504	-1.694	-2.360	-0.006
4	A	39	VAL	0	-0.003	-0.004	5.359	0.278	0.322	-0.001	-0.003	-0.039	0.000
5	A	40	SER	0	0.033	0.009	8.042	-0.005	-0.005	0.000	0.000	0.000	0.000
6	A	41	THR	0	-0.044	-0.015	11.467	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	42	VAL	0	-0.018	-0.008	14.110	0.041	0.041	0.000	0.000	0.000	0.000
8	A	43	THR	0	0.045	0.023	17.911	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	44	LYS	1	0.872	0.943	20.002	0.132	0.132	0.000	0.000	0.000	0.000
10	A	45	VAL	0	0.049	0.014	23.032	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	46	ILE	0	-0.054	-0.002	25.715	0.011	0.011	0.000	0.000	0.000	0.000
12	A	47	HIS	0	0.017	-0.010	28.798	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	48	HIS	0	0.020	-0.001	31.784	0.001	0.001	0.000	0.000	0.000	0.000
14	A	49	GLU	-1	-0.937	-0.959	34.800	-0.061	-0.061	0.000	0.000	0.000	0.000
15	A	50	LEU	0	-0.019	-0.005	37.859	0.002	0.002	0.000	0.000	0.000	0.000
16	A	51	GLU	-1	-0.905	-0.956	40.692	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	52	VAL	0	0.023	0.007	42.514	0.000	0.000	0.000	0.000	0.000	0.000
18	A	53	ALA	0	-0.053	-0.025	45.368	0.001	0.001	0.000	0.000	0.000	0.000
19	A	54	ALA	0	0.078	0.018	46.414	0.001	0.001	0.000	0.000	0.000	0.000
20	A	55	SER	0	0.037	0.047	46.331	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	56	ALA	0	0.054	-0.002	41.669	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	57	ASP	-1	-0.848	-0.908	42.119	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	58	ASP	-1	-0.882	-0.927	43.480	-0.053	-0.053	0.000	0.000	0.000	0.000
24	A	59	ILE	0	0.002	-0.009	39.741	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	60	TRP	0	-0.010	-0.024	33.319	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	61	THR	0	-0.026	-0.008	38.953	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	62	VAL	0	0.002	0.005	39.413	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	63	TYR	0	0.035	0.010	34.202	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	64	SER	0	-0.070	-0.047	34.959	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	65	TRP	0	0.037	0.031	36.295	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	66	PRO	0	0.031	0.014	35.624	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	67	GLY	0	-0.066	-0.034	36.044	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	68	LEU	0	0.040	0.014	34.339	0.000	0.000	0.000	0.000	0.000	0.000
34	A	69	ALA	0	0.016	0.014	32.511	0.000	0.000	0.000	0.000	0.000	0.000
35	A	70	LYS	1	0.960	0.960	34.207	0.088	0.088	0.000	0.000	0.000	0.000
36	A	71	HIS	0	-0.048	-0.019	36.496	0.004	0.004	0.000	0.000	0.000	0.000
37	A	72	LEU	0	-0.002	0.001	32.477	0.003	0.003	0.000	0.000	0.000	0.000
38	A	73	PRO	0	0.000	-0.004	36.354	0.002	0.002	0.000	0.000	0.000	0.000
39	A	74	ASP	-1	-0.913	-0.947	38.592	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	75	LEU	0	-0.067	-0.032	37.133	0.003	0.003	0.000	0.000	0.000	0.000
41	A	76	LEU	0	-0.032	-0.017	34.882	0.002	0.002	0.000	0.000	0.000	0.000
42	A	77	PRO	0	0.014	-0.006	38.676	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	78	GLY	0	-0.031	-0.014	40.430	0.001	0.001	0.000	0.000	0.000	0.000
44	A	79	ALA	0	0.023	0.027	35.256	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	80	PHE	0	-0.053	-0.036	31.521	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	81	GLU	-1	-0.914	-0.950	32.969	-0.108	-0.108	0.000	0.000	0.000	0.000
47	A	82	LYS	1	0.914	0.930	30.605	0.135	0.135	0.000	0.000	0.000	0.000
48	A	83	LEU	0	-0.018	0.006	30.880	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	84	GLU	-1	-0.974	-0.967	29.363	-0.138	-0.138	0.000	0.000	0.000	0.000
50	A	85	ILE	0	-0.019	-0.011	29.507	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	86	ILE	0	-0.027	-0.011	25.685	0.005	0.005	0.000	0.000	0.000	0.000
52	A	87	GLY	0	0.021	-0.008	28.392	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	88	ASP	-1	-0.920	-0.962	30.590	-0.106	-0.106	0.000	0.000	0.000	0.000
54	A	89	GLY	0	0.029	0.020	32.135	0.006	0.006	0.000	0.000	0.000	0.000
55	A	90	GLY	0	-0.016	-0.004	32.282	0.002	0.002	0.000	0.000	0.000	0.000
56	A	91	VAL	0	-0.039	-0.027	27.036	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	92	GLY	0	-0.010	-0.004	25.181	0.001	0.001	0.000	0.000	0.000	0.000
58	A	93	THR	0	-0.037	-0.025	25.785	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	94	ILE	0	-0.011	-0.013	22.519	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	95	LEU	0	-0.033	-0.003	25.849	0.012	0.012	0.000	0.000	0.000	0.000
61	A	96	ASH	0	-0.115	-0.104	25.839	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	97	MET	0	-0.023	-0.003	26.738	0.013	0.013	0.000	0.000	0.000	0.000
63	A	98	THR	0	0.051	0.025	27.638	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	99	PHE	0	-0.036	-0.017	28.000	0.009	0.009	0.000	0.000	0.000	0.000
65	A	100	VAL	0	0.032	0.017	32.151	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	101	PRO	0	0.001	-0.013	33.803	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	102	GLY	0	-0.030	-0.011	33.892	0.005	0.005	0.000	0.000	0.000	0.000
68	A	103	GLU	-1	-0.923	-0.945	31.812	-0.092	-0.092	0.000	0.000	0.000	0.000
69	A	104	PHE	0	-0.082	-0.019	23.156	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	105	PRO	0	-0.007	-0.030	24.777	0.002	0.002	0.000	0.000	0.000	0.000
71	A	106	HIS	0	0.025	0.022	26.593	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	107	GLU	-1	-0.825	-0.871	24.633	-0.169	-0.169	0.000	0.000	0.000	0.000
73	A	108	TYR	0	-0.010	-0.009	22.368	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	109	LYS	1	0.876	0.938	20.952	0.263	0.263	0.000	0.000	0.000	0.000
75	A	110	GLU	-1	-0.849	-0.937	21.761	-0.173	-0.173	0.000	0.000	0.000	0.000
76	A	111	LYS	1	0.929	0.966	20.354	0.243	0.243	0.000	0.000	0.000	0.000
77	A	112	PHE	0	0.025	0.014	23.863	0.000	0.000	0.000	0.000	0.000	0.000
78	A	113	ILE	0	-0.045	-0.017	20.904	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	114	LEU	0	-0.001	-0.010	24.383	0.003	0.003	0.000	0.000	0.000	0.000
80	A	115	VAL	0	0.016	-0.003	27.573	0.001	0.001	0.000	0.000	0.000	0.000
81	A	116	ASP	-1	-0.814	-0.889	31.140	-0.083	-0.083	0.000	0.000	0.000	0.000
82	A	117	ASN	0	0.052	0.004	32.895	0.002	0.002	0.000	0.000	0.000	0.000
83	A	118	GLU	-1	-0.969	-0.960	36.105	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	119	HIS	1	0.797	0.870	33.313	0.078	0.078	0.000	0.000	0.000	0.000
85	A	120	ARG	1	0.873	0.944	36.067	0.060	0.060	0.000	0.000	0.000	0.000
86	A	121	LEU	0	0.008	0.011	29.084	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	122	LYS	1	0.886	0.945	29.689	0.111	0.111	0.000	0.000	0.000	0.000
88	A	123	LYS	1	0.905	0.959	23.679	0.148	0.148	0.000	0.000	0.000	0.000
89	A	124	VAL	0	0.019	0.011	25.288	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	125	GLN	0	0.022	0.006	16.441	0.013	0.013	0.000	0.000	0.000	0.000
91	A	126	MET	0	-0.001	0.019	20.237	0.000	0.000	0.000	0.000	0.000	0.000
92	A	127	ILE	0	-0.087	-0.059	17.472	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	128	GLU	-1	-0.870	-0.937	16.729	-0.345	-0.345	0.000	0.000	0.000	0.000
94	A	129	GLY	0	0.085	0.053	17.959	0.032	0.032	0.000	0.000	0.000	0.000
95	A	130	GLY	0	0.047	0.015	19.518	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	131	TYR	0	0.028	-0.011	20.493	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	132	LEU	0	-0.073	-0.025	15.270	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	133	ASP	-1	-0.937	-0.948	15.586	-0.350	-0.350	0.000	0.000	0.000	0.000
99	A	134	LEU	0	-0.051	-0.038	17.864	0.019	0.019	0.000	0.000	0.000	0.000
100	A	135	GLY	0	-0.016	-0.013	14.591	0.015	0.015	0.000	0.000	0.000	0.000
101	A	136	VAL	0	-0.036	-0.015	15.082	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	137	THR	0	-0.010	-0.007	11.021	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	138	TYR	0	-0.001	-0.006	13.193	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	139	TYR	0	0.084	0.026	15.841	0.023	0.023	0.000	0.000	0.000	0.000
105	A	140	MET	0	-0.054	-0.013	19.574	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	141	ASP	-1	-0.759	-0.841	22.074	-0.138	-0.138	0.000	0.000	0.000	0.000
107	A	142	THR	0	-0.096	-0.064	25.867	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	143	ILE	0	0.026	0.020	28.113	0.005	0.005	0.000	0.000	0.000	0.000
109	A	144	HIS	0	-0.065	-0.036	31.836	0.001	0.001	0.000	0.000	0.000	0.000
110	A	145	VAL	0	0.005	0.019	34.196	0.003	0.003	0.000	0.000	0.000	0.000
111	A	146	VAL	0	-0.040	-0.028	37.500	0.001	0.001	0.000	0.000	0.000	0.000
112	A	147	PRO	0	0.012	0.003	39.957	0.001	0.001	0.000	0.000	0.000	0.000
113	A	148	THR	0	-0.013	0.004	43.681	0.001	0.001	0.000	0.000	0.000	0.000
114	A	149	GLY	0	0.023	0.009	46.002	0.003	0.003	0.000	0.000	0.000	0.000
115	A	150	LYS	1	0.782	0.883	48.702	0.037	0.037	0.000	0.000	0.000	0.000
116	A	151	ASP	-1	-0.848	-0.927	49.877	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	152	SER	0	-0.012	-0.002	47.635	0.001	0.001	0.000	0.000	0.000	0.000
118	A	153	CYS	0	-0.051	-0.019	42.390	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	154	VAL	0	0.054	0.044	39.356	0.000	0.000	0.000	0.000	0.000	0.000
120	A	155	ILE	0	-0.037	-0.011	36.025	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	156	LYS	1	0.941	0.966	34.715	0.059	0.059	0.000	0.000	0.000	0.000
122	A	157	SER	0	0.036	0.011	32.006	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	158	SER	0	-0.047	-0.024	28.419	0.002	0.002	0.000	0.000	0.000	0.000
124	A	159	THR	0	0.039	-0.003	24.077	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	160	GLU	-1	-0.922	-0.936	20.263	-0.170	-0.170	0.000	0.000	0.000	0.000
126	A	161	TYR	0	0.011	-0.014	19.486	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	162	HIS	0	-0.082	-0.045	15.310	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	163	VAL	0	0.031	0.013	16.177	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	164	LYS	1	0.980	0.992	10.152	0.578	0.578	0.000	0.000	0.000	0.000
130	A	165	PRO	0	0.045	0.028	13.808	0.027	0.027	0.000	0.000	0.000	0.000
131	A	166	GLU	-1	-0.909	-0.985	14.125	-0.188	-0.188	0.000	0.000	0.000	0.000
132	A	167	PHE	0	0.022	0.006	14.662	0.004	0.004	0.000	0.000	0.000	0.000
133	A	168	VAL	0	-0.039	0.001	18.989	0.008	0.008	0.000	0.000	0.000	0.000
134	A	169	LYS	1	0.874	0.927	20.831	0.098	0.098	0.000	0.000	0.000	0.000
135	A	170	ILE	0	0.017	0.018	20.926	0.006	0.006	0.000	0.000	0.000	0.000
136	A	171	VAL	0	0.025	-0.002	20.200	0.002	0.002	0.000	0.000	0.000	0.000
137	A	172	GLU	-1	-1.001	-0.986	23.378	-0.083	-0.083	0.000	0.000	0.000	0.000
138	A	173	PRO	0	0.033	0.021	25.788	0.001	0.001	0.000	0.000	0.000	0.000
139	A	174	LEU	0	-0.053	-0.022	24.468	0.002	0.002	0.000	0.000	0.000	0.000
140	A	175	ILE	0	-0.050	-0.007	22.189	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	176	THR	0	0.026	0.012	26.785	0.008	0.008	0.000	0.000	0.000	0.000
142	A	177	THR	0	0.019	-0.012	29.754	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	178	GLY	0	0.016	0.021	32.005	0.002	0.002	0.000	0.000	0.000	0.000
144	A	179	PRO	0	0.052	0.011	29.297	0.004	0.004	0.000	0.000	0.000	0.000
145	A	180	LEU	0	-0.025	-0.003	28.966	0.004	0.004	0.000	0.000	0.000	0.000
146	A	181	ALA	0	0.015	0.008	32.758	0.004	0.004	0.000	0.000	0.000	0.000
147	A	182	ALA	0	0.034	0.025	35.323	0.003	0.003	0.000	0.000	0.000	0.000
148	A	183	MET	0	0.013	0.008	32.574	0.005	0.005	0.000	0.000	0.000	0.000
149	A	184	ALA	0	-0.027	-0.013	36.181	0.004	0.004	0.000	0.000	0.000	0.000
150	A	185	ASP	-1	-0.906	-0.966	38.157	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	186	ALA	0	-0.008	-0.005	39.387	0.004	0.004	0.000	0.000	0.000	0.000
152	A	187	ILE	0	0.000	-0.011	37.106	0.003	0.003	0.000	0.000	0.000	0.000
153	A	188	SER	0	-0.004	0.005	41.188	0.004	0.004	0.000	0.000	0.000	0.000
154	A	189	LYS	1	0.923	0.958	43.612	0.058	0.058	0.000	0.000	0.000	0.000
155	A	190	LEU	0	-0.067	-0.023	43.046	0.002	0.002	0.000	0.000	0.000	0.000
156	A	191	VAL	0	-0.023	-0.011	44.235	0.002	0.002	0.000	0.000	0.000	0.000
157	A	192	LEU	0	-0.032	0.001	46.852	0.003	0.003	0.000	0.000	0.000	0.000
158	A	193	GLU	-1	-0.928	-0.956	48.967	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	194	HIS	0	0.019	0.010	51.257	0.000	0.000	0.000	0.000	0.000	0.000
160	A	195	LYS	1	0.846	0.917	49.057	0.053	0.053	0.000	0.000	0.000	0.000

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