FMO DATABASE

FMODB ID: 2JZLR

Calculation Name: 4NFX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NFX

Chain ID: A

ChEMBL ID:

UniProt ID:

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1497684.712869
FMO2-HF: Nuclear repulsion	1435820.488018
FMO2-HF: Total energy	-61864.224851
FMO2-MP2: Total energy	-62042.109154

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:1:MET)

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

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.
0.425	4.313	0.288	-1.507	-2.669	0.004

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.008

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	3	LYS	1	0.973	0.978	2.681	0.325	4.213	0.288	-1.507	-2.669	0.004
4	A	4	PRO	0	-0.020	0.011	5.406	-0.158	-0.158	0.000	0.000	0.000	0.000
5	A	5	HIS	0	0.069	0.029	9.217	0.197	0.197	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.021	-0.006	11.080	0.038	0.038	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.019	0.010	13.637	0.002	0.002	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.006	0.006	17.395	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.009	0.006	20.596	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	CYS	0	0.015	0.016	24.160	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.023	-0.024	27.658	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.011	0.006	30.749	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.043	-0.039	33.488	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.063	0.024	36.773	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.849	-0.917	40.346	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.017	-0.003	42.126	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.812	0.911	40.385	0.026	0.026	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.023	-0.004	34.647	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.007	0.016	33.706	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.056	-0.024	32.556	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.039	0.024	29.071	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.896	-0.948	31.782	-0.065	-0.065	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.670	-0.808	26.419	-0.118	-0.118	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.040	-0.028	31.249	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.013	0.009	26.369	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.058	-0.054	27.339	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.004	0.007	30.207	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.894	0.945	32.484	0.101	0.101	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.058	0.054	32.629	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.055	-0.034	28.866	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.013	-0.012	31.870	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.040	0.000	24.875	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.007	0.005	27.061	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.012	0.003	27.298	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.106	-0.054	23.038	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.122	0.082	21.383	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	HIS	0	-0.072	-0.047	14.870	0.014	0.014	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.065	-0.016	13.568	0.017	0.017	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.939	-0.963	15.016	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.074	-0.053	14.126	0.040	0.040	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.935	-0.973	14.913	0.206	0.206	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.738	-0.844	16.444	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.037	-0.040	16.971	0.024	0.024	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.018	-0.001	15.986	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.008	-0.015	19.300	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.830	-0.906	21.763	0.064	0.064	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.040	0.039	19.467	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.042	-0.026	21.526	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.018	-0.019	24.007	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.746	0.844	19.933	0.027	0.027	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.789	-0.896	21.416	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.048	-0.019	25.312	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	TRP	0	-0.010	0.007	28.655	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.828	-0.923	24.759	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.749	-0.872	26.677	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.039	-0.060	29.819	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.025	0.009	32.527	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.040	-0.028	33.782	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.010	-0.003	32.577	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.032	-0.026	32.153	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.035	0.023	27.659	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.030	0.013	25.799	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.045	-0.024	28.952	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.022	0.008	29.092	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.035	0.019	21.158	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.007	0.004	25.983	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.914	0.934	22.088	0.077	0.077	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.026	0.043	15.972	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.067	-0.042	20.251	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.004	0.006	13.105	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.005	-0.009	16.836	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.004	0.000	14.770	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.062	0.048	17.284	0.046	0.046	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.009	-0.009	18.915	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.870	-0.917	18.076	-0.347	-0.347	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.847	0.909	15.078	0.289	0.289	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.019	0.011	13.774	-0.129	-0.129	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.068	-0.025	10.429	0.084	0.084	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.041	0.003	12.647	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.031	-0.027	11.953	0.017	0.017	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.896	0.950	15.145	0.128	0.128	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.011	-0.008	15.040	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.027	0.006	20.352	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.043	0.002	21.560	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.007	-0.001	26.553	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.015	-0.009	29.646	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.790	-0.844	32.854	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.002	-0.003	36.108	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.964	-0.986	39.055	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.063	-0.032	42.305	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.034	-0.012	41.185	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.029	-0.010	38.849	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.027	-0.029	40.513	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.004	0.011	36.480	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.078	-0.065	36.548	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.064	0.039	32.540	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	HIS	1	0.700	0.864	31.307	0.028	0.028	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.739	-0.886	26.820	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.099	-0.044	30.211	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.919	-0.936	25.927	-0.105	-0.105	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.085	-0.038	28.539	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.883	-0.920	31.588	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	103	CYS	0	-0.096	-0.059	35.120	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	CYS	0	0.014	0.018	34.025	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.853	0.913	36.397	0.054	0.054	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.028	0.008	37.351	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.008	-0.004	36.935	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.013	-0.016	38.813	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.044	0.017	37.688	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.862	-0.931	38.010	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.946	-0.969	39.986	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.002	0.011	33.359	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.068	-0.048	34.615	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.065	-0.029	36.564	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.026	0.039	35.727	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.057	-0.043	35.828	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.061	-0.031	33.998	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.030	0.040	30.337	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.806	0.862	23.831	0.133	0.133	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.015	-0.017	24.367	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.045	0.001	25.249	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.010	-0.001	21.523	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.007	0.046	26.102	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.083	0.036	28.725	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.843	-0.904	26.713	-0.077	-0.077	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.010	-0.023	27.109	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.010	0.021	28.909	0.006	0.006	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.893	0.940	30.139	0.080	0.080	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.062	-0.037	28.475	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.052	-0.039	30.943	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.004	-0.014	32.819	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.086	-0.040	32.627	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.022	0.015	34.815	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.087	-0.036	31.415	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.901	0.943	30.110	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.028	-0.012	26.819	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.014	0.008	27.326	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.022	-0.003	25.213	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.899	-0.956	23.571	0.056	0.056	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.094	-0.023	22.584	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.074	-0.036	18.988	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.024	0.023	19.150	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.822	-0.888	18.082	0.107	0.107	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.003	-0.020	16.719	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.080	-0.043	17.707	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	TRP	0	0.029	0.022	15.545	0.029	0.029	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.022	-0.002	17.875	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.008	0.010	17.117	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.024	-0.023	22.538	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.871	0.925	23.075	-0.076	-0.076	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.019	0.016	25.930	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.027	-0.017	29.552	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.030	-0.002	33.063	-0.003	-0.003	0.000	0.000	0.000	0.000

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