FMO DATABASE

FMODB ID: NN6NQ

Calculation Name: 4FX0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FX0

Chain ID: A

ChEMBL ID:

UniProt ID: O53397

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	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	122
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-915339.89995
FMO2-HF: Nuclear repulsion	867836.457433
FMO2-HF: Total energy	-47503.442517
FMO2-MP2: Total energy	-47640.432815

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:6:ALA)

Summations of interaction energy for fragment #1(A:6:ALA)

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.
-10.583	-5.245	1.511	-3.177	-3.672	-0.025

Interaction energy analysis for fragmet #1(A:6:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.001

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	8	ASP	-1	-0.907	-0.940	3.417	-2.638	-0.482	-0.003	-1.014	-1.139	0.002
4	A	9	GLU	-1	-0.900	-0.958	2.473	-9.036	-5.954	1.515	-2.157	-2.440	-0.027
5	A	10	CYM	-1	-0.826	-0.803	5.257	-0.133	-0.033	-0.001	-0.006	-0.093	0.000
6	A	11	ALA	0	0.088	0.034	7.967	0.272	0.272	0.000	0.000	0.000	0.000
7	A	12	CYS	0	-0.025	-0.030	11.126	0.189	0.189	0.000	0.000	0.000	0.000
8	A	13	TYR	0	-0.120	-0.132	8.661	0.309	0.309	0.000	0.000	0.000	0.000
9	A	14	THR	0	0.019	0.011	9.797	0.108	0.108	0.000	0.000	0.000	0.000
10	A	15	THR	0	-0.027	-0.027	12.388	0.090	0.090	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.921	0.969	12.593	0.059	0.059	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.900	0.947	13.613	0.071	0.071	0.000	0.000	0.000	0.000
13	A	18	ALA	0	0.019	0.010	16.342	0.031	0.031	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.036	0.013	18.110	0.027	0.027	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.918	0.962	19.814	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	21	GLN	0	-0.003	-0.003	17.987	0.022	0.022	0.000	0.000	0.000	0.000
17	A	22	LEU	0	0.023	0.018	21.724	0.009	0.009	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.046	0.026	24.087	0.009	0.009	0.000	0.000	0.000	0.000
19	A	24	GLN	0	0.024	0.006	23.803	0.013	0.013	0.000	0.000	0.000	0.000
20	A	25	ALA	0	0.000	0.004	26.077	0.007	0.007	0.000	0.000	0.000	0.000
21	A	26	TYR	0	0.017	-0.021	27.373	0.002	0.002	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.822	-0.894	29.366	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.873	0.931	30.461	0.021	0.021	0.000	0.000	0.000	0.000
24	A	29	ALA	0	0.025	0.018	32.268	0.003	0.003	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.033	0.021	32.864	0.001	0.001	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.967	1.002	34.777	0.007	0.007	0.000	0.000	0.000	0.000
27	A	32	PRO	0	0.008	0.013	37.445	0.003	0.003	0.000	0.000	0.000	0.000
28	A	33	SER	0	-0.062	-0.053	38.688	0.001	0.001	0.000	0.000	0.000	0.000
29	A	34	GLY	0	-0.018	-0.003	40.074	0.001	0.001	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.032	-0.007	37.226	0.002	0.002	0.000	0.000	0.000	0.000
31	A	36	THR	0	0.018	0.008	32.264	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	37	ASN	0	0.017	-0.036	28.490	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	38	THR	0	0.023	0.023	29.398	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	39	GLN	0	0.010	-0.002	31.823	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	40	PHE	0	0.006	0.011	33.161	0.000	0.000	0.000	0.000	0.000	0.000
36	A	41	SER	0	0.007	-0.007	31.384	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	42	THR	0	0.008	-0.018	33.677	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.030	-0.010	36.153	0.000	0.000	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.036	0.018	35.393	0.000	0.000	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.013	0.012	33.748	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	46	ILE	0	-0.041	-0.029	36.943	0.001	0.001	0.000	0.000	0.000	0.000
42	A	47	SER	0	-0.117	-0.061	39.810	0.002	0.002	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.026	0.005	37.008	0.000	0.000	0.000	0.000	0.000	0.000
44	A	58	THR	0	0.090	0.045	37.480	0.001	0.001	0.000	0.000	0.000	0.000
45	A	59	MET	0	0.011	-0.021	37.114	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	60	SER	0	0.006	-0.003	33.192	0.002	0.002	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.814	-0.875	32.728	-0.067	-0.067	0.000	0.000	0.000	0.000
48	A	62	LEU	0	-0.001	-0.009	33.471	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	63	ALA	0	-0.035	-0.024	31.336	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	64	ALA	0	0.063	0.032	28.833	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	65	ARG	1	0.875	0.933	28.719	0.059	0.059	0.000	0.000	0.000	0.000
52	A	66	ILE	0	-0.059	-0.024	30.333	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	67	GLY	0	0.009	0.028	26.282	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	68	VAL	0	-0.073	-0.043	25.830	0.007	0.007	0.000	0.000	0.000	0.000
55	A	69	GLU	-1	-0.785	-0.872	26.551	0.015	0.015	0.000	0.000	0.000	0.000
56	A	70	ARG	1	0.970	0.959	28.927	0.014	0.014	0.000	0.000	0.000	0.000
57	A	71	THR	0	0.021	0.031	30.285	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	72	THR	0	-0.012	-0.040	28.707	0.005	0.005	0.000	0.000	0.000	0.000
59	A	73	LEU	0	0.021	0.017	31.515	0.000	0.000	0.000	0.000	0.000	0.000
60	A	74	THR	0	-0.050	-0.048	33.850	0.003	0.003	0.000	0.000	0.000	0.000
61	A	75	ARG	1	0.925	0.975	29.703	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	76	ASN	0	0.019	0.006	34.360	0.004	0.004	0.000	0.000	0.000	0.000
63	A	77	LEU	0	0.024	0.001	36.493	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	78	GLU	-1	-0.823	-0.892	39.140	0.002	0.002	0.000	0.000	0.000	0.000
65	A	79	VAL	0	0.008	0.006	38.460	0.000	0.000	0.000	0.000	0.000	0.000
66	A	80	MET	0	-0.018	0.019	38.491	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	81	ARG	1	0.845	0.912	41.824	0.000	0.000	0.000	0.000	0.000	0.000
68	A	82	ARG	1	0.867	0.939	44.381	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	83	ASP	-1	-0.815	-0.902	44.160	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	84	GLY	0	0.040	0.041	46.059	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	85	LEU	0	-0.017	0.011	41.520	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	86	VAL	0	-0.002	-0.011	42.099	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.878	0.932	45.332	0.018	0.018	0.000	0.000	0.000	0.000
74	A	99	ILE	0	0.017	0.006	41.371	0.001	0.001	0.000	0.000	0.000	0.000
75	A	100	GLU	-1	-0.849	-0.907	44.860	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	101	LEU	0	0.001	0.005	41.934	0.002	0.002	0.000	0.000	0.000	0.000
77	A	102	THR	0	-0.019	-0.038	45.894	0.000	0.000	0.000	0.000	0.000	0.000
78	A	103	ALA	0	0.017	-0.008	48.213	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	104	LYS	1	0.834	0.915	46.333	0.007	0.007	0.000	0.000	0.000	0.000
80	A	105	GLY	0	0.063	0.031	44.476	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	106	ARG	1	0.900	0.954	43.973	0.024	0.024	0.000	0.000	0.000	0.000
82	A	107	ALA	0	0.047	0.028	45.150	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	108	ALA	0	-0.003	-0.004	42.654	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	109	LEU	0	0.017	0.008	38.805	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	110	GLN	0	-0.023	-0.026	41.118	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	111	LYS	1	0.872	0.943	43.225	0.016	0.016	0.000	0.000	0.000	0.000
87	A	112	ALA	0	0.025	0.010	37.982	0.000	0.000	0.000	0.000	0.000	0.000
88	A	113	VAL	0	-0.010	0.006	38.041	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	114	PRO	0	-0.008	-0.006	37.950	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	115	LEU	0	-0.018	0.000	37.149	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	116	TRP	0	-0.014	-0.006	31.074	0.000	0.000	0.000	0.000	0.000	0.000
92	A	117	ARG	1	0.955	0.967	33.437	0.059	0.059	0.000	0.000	0.000	0.000
93	A	118	GLY	0	0.016	0.017	34.621	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	119	VAL	0	0.041	0.018	29.382	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	120	GLN	0	-0.007	0.024	27.819	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	121	ALA	0	-0.008	0.015	29.792	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	122	GLU	-1	-0.958	-0.979	29.790	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	123	VAL	0	0.008	-0.002	24.592	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	124	THR	0	-0.082	-0.057	25.509	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	125	ALA	0	0.026	0.021	26.485	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	126	SER	0	-0.078	-0.042	22.694	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	127	VAL	0	-0.048	-0.028	20.840	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	128	GLY	0	0.005	0.002	23.421	0.012	0.012	0.000	0.000	0.000	0.000
104	A	129	ASP	-1	-0.831	-0.925	24.434	-0.168	-0.168	0.000	0.000	0.000	0.000
105	A	130	TRP	0	0.057	0.023	23.097	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	131	PRO	0	-0.021	-0.016	25.285	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	132	ARG	1	0.914	0.960	19.485	0.294	0.294	0.000	0.000	0.000	0.000
108	A	133	VAL	0	0.031	0.021	19.023	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	134	ARG	1	0.949	0.981	20.974	0.148	0.148	0.000	0.000	0.000	0.000
110	A	135	ARG	1	0.883	0.940	22.936	0.247	0.247	0.000	0.000	0.000	0.000
111	A	136	ASP	-1	-0.823	-0.915	18.602	-0.324	-0.324	0.000	0.000	0.000	0.000
112	A	137	ILE	0	-0.005	-0.003	17.929	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	138	ALA	0	-0.038	-0.017	19.585	0.005	0.005	0.000	0.000	0.000	0.000
114	A	139	ASN	0	-0.015	-0.016	21.040	0.006	0.006	0.000	0.000	0.000	0.000
115	A	140	LEU	0	0.012	0.015	13.938	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	141	GLY	0	0.008	0.002	18.063	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	142	GLN	0	0.010	0.005	20.199	0.006	0.006	0.000	0.000	0.000	0.000
118	A	143	ALA	0	0.003	0.004	17.907	0.015	0.015	0.000	0.000	0.000	0.000
119	A	144	ALA	0	0.004	0.006	17.480	0.005	0.005	0.000	0.000	0.000	0.000
120	A	145	GLU	-1	-0.959	-0.978	18.971	-0.106	-0.106	0.000	0.000	0.000	0.000
121	A	146	ALA	0	-0.071	-0.032	22.059	0.016	0.016	0.000	0.000	0.000	0.000
122	A	147	CYS	0	-0.123	-0.052	18.780	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ALA)