FMO DATABASE

FMODB ID: NN6ZQ

Calculation Name: 4L9E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L9E

Chain ID: A

ChEMBL ID:

UniProt ID: Q3J179

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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-901556.208698
FMO2-HF: Nuclear repulsion	856344.28541
FMO2-HF: Total energy	-45211.923288
FMO2-MP2: Total energy	-45341.190648

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:143:THR)

Summations of interaction energy for fragment #1(A:143:THR)

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.
-12.209	-6.91	3.76	-3.958	-5.101	-0.005

Interaction energy analysis for fragmet #1(A:143:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.010

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	145	ARG	1	0.956	0.965	3.565	-4.817	-2.923	0.027	-0.845	-1.076	0.004
4	A	146	GLU	-1	-0.849	-0.900	2.129	-12.526	-10.168	3.689	-2.875	-3.173	-0.009
5	A	147	MET	0	0.031	0.005	3.292	0.266	1.235	0.045	-0.234	-0.779	0.000
6	A	148	GLU	-1	-0.843	-0.894	5.209	1.277	1.355	-0.001	-0.004	-0.073	0.000
7	A	149	THR	0	-0.033	-0.040	7.025	0.154	0.154	0.000	0.000	0.000	0.000
8	A	150	ARG	1	0.837	0.904	6.268	2.821	2.821	0.000	0.000	0.000	0.000
9	A	151	TYR	0	-0.035	-0.035	9.260	0.127	0.127	0.000	0.000	0.000	0.000
10	A	152	ARG	1	0.875	0.921	11.265	0.257	0.257	0.000	0.000	0.000	0.000
11	A	153	VAL	0	0.009	-0.001	12.607	0.054	0.054	0.000	0.000	0.000	0.000
12	A	154	VAL	0	0.004	0.006	13.372	0.043	0.043	0.000	0.000	0.000	0.000
13	A	155	LEU	0	-0.055	-0.020	15.250	0.053	0.053	0.000	0.000	0.000	0.000
14	A	156	ASP	-1	-0.991	-1.006	17.004	-0.108	-0.108	0.000	0.000	0.000	0.000
15	A	157	VAL	0	0.001	0.002	18.252	0.024	0.024	0.000	0.000	0.000	0.000
16	A	158	SER	0	-0.052	-0.015	19.441	0.023	0.023	0.000	0.000	0.000	0.000
17	A	159	ARG	1	0.960	0.960	21.207	0.237	0.237	0.000	0.000	0.000	0.000
18	A	160	ASP	-1	-0.856	-0.892	23.261	-0.231	-0.231	0.000	0.000	0.000	0.000
19	A	161	PRO	0	0.024	0.017	23.795	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	162	MET	0	-0.013	-0.001	19.941	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	163	VAL	0	-0.009	-0.017	23.058	0.015	0.015	0.000	0.000	0.000	0.000
22	A	164	LEU	0	-0.030	-0.002	16.296	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	165	VAL	0	0.023	0.003	20.888	0.033	0.033	0.000	0.000	0.000	0.000
24	A	166	SER	0	0.008	0.009	21.241	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	167	MET	0	0.008	-0.006	21.971	0.014	0.014	0.000	0.000	0.000	0.000
26	A	168	SER	0	-0.053	-0.034	21.811	0.011	0.011	0.000	0.000	0.000	0.000
27	A	169	THR	0	-0.007	-0.009	24.074	0.010	0.010	0.000	0.000	0.000	0.000
28	A	170	GLY	0	0.027	0.001	25.772	0.008	0.008	0.000	0.000	0.000	0.000
29	A	171	ARG	1	0.843	0.915	25.147	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	172	ILE	0	0.017	0.019	23.553	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	173	VAL	0	-0.022	-0.020	18.543	0.023	0.023	0.000	0.000	0.000	0.000
32	A	174	ASP	-1	-0.730	-0.816	16.802	-0.133	-0.133	0.000	0.000	0.000	0.000
33	A	175	LEU	0	-0.016	0.006	20.056	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	176	ASN	0	0.050	0.027	20.807	0.030	0.030	0.000	0.000	0.000	0.000
35	A	177	SER	0	0.035	0.009	22.351	0.012	0.012	0.000	0.000	0.000	0.000
36	A	178	ALA	0	0.046	0.028	25.044	0.014	0.014	0.000	0.000	0.000	0.000
37	A	179	ALA	0	0.031	0.015	25.450	0.010	0.010	0.000	0.000	0.000	0.000
38	A	180	GLY	0	0.006	0.002	26.699	0.012	0.012	0.000	0.000	0.000	0.000
39	A	181	LEU	0	0.011	0.011	28.469	0.011	0.011	0.000	0.000	0.000	0.000
40	A	182	LEU	0	-0.014	0.000	30.498	0.010	0.010	0.000	0.000	0.000	0.000
41	A	183	LEU	0	0.035	0.022	28.609	0.006	0.006	0.000	0.000	0.000	0.000
42	A	184	GLY	0	-0.024	-0.007	32.487	0.007	0.007	0.000	0.000	0.000	0.000
43	A	185	GLY	0	-0.002	-0.009	31.591	0.009	0.009	0.000	0.000	0.000	0.000
44	A	186	VAL	0	0.008	0.013	28.365	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	187	ARG	1	0.912	0.929	18.650	0.052	0.052	0.000	0.000	0.000	0.000
46	A	188	GLN	0	-0.053	-0.035	25.622	0.010	0.010	0.000	0.000	0.000	0.000
47	A	189	ASP	-1	-0.869	-0.924	26.598	0.016	0.016	0.000	0.000	0.000	0.000
48	A	190	LEU	0	-0.029	-0.009	27.042	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	191	LEU	0	-0.022	-0.004	21.199	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	192	GLY	0	0.015	0.018	24.456	0.015	0.015	0.000	0.000	0.000	0.000
51	A	193	ALA	0	0.005	0.012	25.775	0.005	0.005	0.000	0.000	0.000	0.000
52	A	194	ALA	0	-0.027	-0.024	27.859	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	195	ILE	0	0.079	0.031	27.637	0.001	0.001	0.000	0.000	0.000	0.000
54	A	196	ALA	0	-0.011	-0.004	29.658	0.000	0.000	0.000	0.000	0.000	0.000
55	A	197	GLN	0	-0.041	-0.022	33.002	0.003	0.003	0.000	0.000	0.000	0.000
56	A	198	GLU	-1	-0.751	-0.844	30.911	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	199	PHE	0	-0.018	-0.002	30.943	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	200	GLU	-1	-0.864	-0.938	36.226	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	201	GLY	0	-0.034	-0.018	39.962	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	202	ARG	1	0.830	0.913	36.171	0.063	0.063	0.000	0.000	0.000	0.000
61	A	203	ARG	1	0.921	0.945	36.890	0.026	0.026	0.000	0.000	0.000	0.000
62	A	204	ARG	1	0.911	0.933	29.801	0.012	0.012	0.000	0.000	0.000	0.000
63	A	205	GLY	0	-0.016	-0.002	32.923	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	206	GLU	-1	-0.647	-0.809	34.133	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	207	PHE	0	0.043	0.042	30.362	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	208	MET	0	-0.005	0.002	26.086	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	209	GLU	-1	-0.936	-0.948	30.324	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	210	THR	0	-0.022	-0.027	32.710	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	211	MET	0	-0.004	-0.010	27.859	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	212	THR	0	-0.042	-0.040	27.462	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	213	ASN	0	-0.016	-0.009	29.021	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	214	LEU	0	0.018	0.013	31.269	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	215	ALA	0	-0.047	-0.007	25.959	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	216	ALA	0	-0.024	-0.007	27.417	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	217	THR	0	-0.060	-0.040	29.362	0.000	0.000	0.000	0.000	0.000	0.000
76	A	218	GLU	-1	-0.973	-0.977	26.489	-0.214	-0.214	0.000	0.000	0.000	0.000
77	A	219	SER	0	-0.008	-0.008	29.275	0.000	0.000	0.000	0.000	0.000	0.000
78	A	220	ALA	0	-0.090	-0.052	29.103	0.001	0.001	0.000	0.000	0.000	0.000
79	A	221	ALA	0	0.047	0.035	30.225	0.006	0.006	0.000	0.000	0.000	0.000
80	A	222	PRO	0	0.010	0.005	31.815	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	223	VAL	0	-0.055	-0.034	32.518	0.009	0.009	0.000	0.000	0.000	0.000
82	A	224	GLU	-1	-0.906	-0.950	34.700	-0.082	-0.082	0.000	0.000	0.000	0.000
83	A	225	VAL	0	-0.075	-0.041	33.811	0.007	0.007	0.000	0.000	0.000	0.000
84	A	226	LEU	0	0.034	0.026	37.193	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	227	ALA	0	-0.017	-0.001	34.796	0.004	0.004	0.000	0.000	0.000	0.000
86	A	228	ARG	1	0.915	0.950	36.552	0.032	0.032	0.000	0.000	0.000	0.000
87	A	229	ARG	1	0.803	0.881	32.137	0.024	0.024	0.000	0.000	0.000	0.000
88	A	230	SER	0	-0.029	-0.033	35.549	0.003	0.003	0.000	0.000	0.000	0.000
89	A	231	GLN	0	-0.068	-0.042	37.759	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	232	LYS	1	0.874	0.952	35.049	0.069	0.069	0.000	0.000	0.000	0.000
91	A	233	ARG	1	0.915	0.939	37.863	0.058	0.058	0.000	0.000	0.000	0.000
92	A	234	LEU	0	-0.065	-0.038	32.781	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	235	LEU	0	0.036	0.029	33.945	0.004	0.004	0.000	0.000	0.000	0.000
94	A	236	VAL	0	-0.021	-0.013	28.882	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	237	VAL	0	0.037	0.025	27.568	0.004	0.004	0.000	0.000	0.000	0.000
96	A	238	PRO	0	-0.030	-0.001	25.832	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	239	ARG	1	0.916	0.948	22.308	0.239	0.239	0.000	0.000	0.000	0.000
98	A	240	VAL	0	0.009	0.003	21.752	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	241	PHE	0	0.005	0.009	14.056	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	242	ARG	1	0.948	0.962	16.791	0.236	0.236	0.000	0.000	0.000	0.000
101	A	243	ALA	0	0.032	0.011	12.274	-0.081	-0.081	0.000	0.000	0.000	0.000
102	A	244	ALA	0	0.015	0.005	11.823	0.061	0.061	0.000	0.000	0.000	0.000
103	A	245	GLY	0	-0.003	0.004	13.315	0.056	0.056	0.000	0.000	0.000	0.000
104	A	246	GLU	-1	-0.829	-0.889	16.495	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	247	ARG	1	0.910	0.952	17.444	0.078	0.078	0.000	0.000	0.000	0.000
106	A	248	LEU	0	0.001	0.006	15.695	0.029	0.029	0.000	0.000	0.000	0.000
107	A	249	LEU	0	0.021	-0.007	19.677	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	250	LEU	0	-0.007	-0.005	18.295	0.011	0.011	0.000	0.000	0.000	0.000
109	A	251	CYS	0	-0.051	-0.031	21.372	0.005	0.005	0.000	0.000	0.000	0.000
110	A	252	GLN	0	0.041	0.016	24.294	0.002	0.002	0.000	0.000	0.000	0.000
111	A	253	ILE	0	-0.040	-0.025	26.226	0.016	0.016	0.000	0.000	0.000	0.000
112	A	254	ASP	-1	-0.834	-0.916	29.356	-0.161	-0.161	0.000	0.000	0.000	0.000
113	A	255	PRO	0	-0.076	-0.042	32.354	0.009	0.009	0.000	0.000	0.000	0.000
114	A	256	ALA	0	0.006	-0.003	35.815	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	257	ASP	-1	-0.878	-0.915	38.435	-0.068	-0.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:143:THR)