FMO DATABASE

FMODB ID: 7235K

Calculation Name: 4EL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EL6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-788123.229154
FMO2-HF: Nuclear repulsion	746501.234135
FMO2-HF: Total energy	-41621.995019
FMO2-MP2: Total energy	-41740.706417

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:23:CYS)

Summations of interaction energy for fragment #1(A:23:CYS)

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.
-31.123	-30.206	28.667	-11.585	-17.998	-0.053

Interaction energy analysis for fragmet #1(A:23:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.041

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	25	TYR	0	0.003	-0.008	2.675	-7.723	-4.398	4.277	-2.712	-4.890	0.014
4	A	26	CYS	0	-0.063	-0.023	1.891	0.250	-4.741	13.728	-3.411	-5.325	-0.012
5	A	27	LEU	0	0.034	0.032	3.701	0.668	0.330	0.064	0.467	-0.192	0.001
6	A	28	GLN	0	0.009	-0.010	3.974	0.350	0.519	-0.001	-0.025	-0.144	0.000
7	A	29	LEU	0	-0.033	-0.026	7.298	0.652	0.652	0.000	0.000	0.000	0.000
8	A	30	TYR	0	0.015	-0.005	7.784	-0.145	-0.145	0.000	0.000	0.000	0.000
9	A	31	ASP	-1	-0.784	-0.871	12.813	-0.891	-0.891	0.000	0.000	0.000	0.000
10	A	32	GLU	-1	-0.876	-0.927	16.333	-0.486	-0.486	0.000	0.000	0.000	0.000
11	A	33	THR	0	-0.016	-0.001	16.624	-0.077	-0.077	0.000	0.000	0.000	0.000
12	A	34	TYR	0	-0.050	-0.042	17.044	0.001	0.001	0.000	0.000	0.000	0.000
13	A	35	GLH	0	-0.056	-0.059	11.900	0.063	0.063	0.000	0.000	0.000	0.000
14	A	36	ARG	1	0.801	0.906	13.355	0.547	0.547	0.000	0.000	0.000	0.000
15	A	37	GLY	0	0.058	0.027	15.309	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	38	SER	0	-0.102	-0.065	13.208	-0.145	-0.145	0.000	0.000	0.000	0.000
17	A	39	TYR	0	0.008	-0.014	5.082	0.530	0.530	0.000	0.000	0.000	0.000
18	A	40	ILE	0	0.000	0.019	9.295	-0.166	-0.166	0.000	0.000	0.000	0.000
19	A	41	GLU	-1	-0.763	-0.856	2.439	-23.638	-20.363	3.013	-3.041	-3.246	-0.034
20	A	42	VAL	0	-0.007	0.000	5.624	0.712	0.712	0.000	0.000	0.000	0.000
21	A	43	TYR	0	0.010	-0.034	2.088	-0.111	-0.884	7.587	-2.817	-3.997	-0.022
22	A	44	LYS	1	0.925	0.945	5.050	1.337	1.379	-0.001	-0.001	-0.040	0.000
23	A	45	SER	0	0.040	0.027	8.775	-0.198	-0.198	0.000	0.000	0.000	0.000
24	A	46	VAL	0	-0.003	0.003	12.087	0.010	0.010	0.000	0.000	0.000	0.000
25	A	47	GLY	0	0.035	0.023	14.155	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	48	SER	0	0.026	0.004	17.474	0.042	0.042	0.000	0.000	0.000	0.000
27	A	49	LEU	0	-0.068	-0.014	14.126	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	50	SER	0	-0.007	0.009	18.268	0.040	0.040	0.000	0.000	0.000	0.000
29	A	51	PRO	0	0.057	0.014	21.367	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	52	PRO	0	0.014	-0.005	19.646	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	53	TRP	0	-0.013	-0.002	10.833	-0.067	-0.067	0.000	0.000	0.000	0.000
32	A	54	THR	0	-0.010	-0.013	17.595	0.034	0.034	0.000	0.000	0.000	0.000
33	A	55	PRO	0	-0.020	0.020	14.584	0.006	0.006	0.000	0.000	0.000	0.000
34	A	56	GLY	0	0.042	0.020	16.636	0.101	0.101	0.000	0.000	0.000	0.000
35	A	57	SER	0	-0.073	-0.052	14.901	0.063	0.063	0.000	0.000	0.000	0.000
36	A	58	VAL	0	-0.014	-0.001	11.472	-0.160	-0.160	0.000	0.000	0.000	0.000
37	A	59	CYS	0	0.007	0.003	9.164	0.053	0.053	0.000	0.000	0.000	0.000
38	A	60	VAL	0	0.023	0.013	7.393	-0.261	-0.261	0.000	0.000	0.000	0.000
39	A	61	PRO	0	0.021	0.023	4.030	-0.104	0.104	0.000	-0.045	-0.164	0.000
40	A	62	PHE	0	0.037	0.030	7.263	0.373	0.373	0.000	0.000	0.000	0.000
41	A	63	VAL	0	-0.070	-0.029	8.162	0.201	0.201	0.000	0.000	0.000	0.000
42	A	64	ASN	0	-0.030	-0.030	10.626	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	65	ASP	-1	-0.727	-0.809	12.092	1.244	1.244	0.000	0.000	0.000	0.000
44	A	66	THR	0	-0.013	-0.033	14.154	-0.124	-0.124	0.000	0.000	0.000	0.000
45	A	67	LYS	1	0.931	0.960	15.857	-0.669	-0.669	0.000	0.000	0.000	0.000
46	A	68	ARG	1	0.831	0.902	12.417	-1.459	-1.459	0.000	0.000	0.000	0.000
47	A	69	GLU	-1	-0.782	-0.887	11.853	0.809	0.809	0.000	0.000	0.000	0.000
48	A	70	ARG	1	0.843	0.934	11.275	-0.184	-0.184	0.000	0.000	0.000	0.000
49	A	71	PRO	0	-0.003	0.010	7.714	-0.102	-0.102	0.000	0.000	0.000	0.000
50	A	72	TYR	0	-0.001	-0.010	10.297	-0.165	-0.165	0.000	0.000	0.000	0.000
51	A	73	TRP	0	-0.026	-0.015	5.798	-0.198	-0.198	0.000	0.000	0.000	0.000
52	A	74	TYR	0	0.029	0.004	12.204	0.004	0.004	0.000	0.000	0.000	0.000
53	A	75	LEU	0	-0.002	0.002	12.715	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	76	PHE	0	0.045	0.011	16.170	0.065	0.065	0.000	0.000	0.000	0.000
55	A	77	ASP	-1	-0.782	-0.879	19.540	-0.279	-0.279	0.000	0.000	0.000	0.000
56	A	78	ASN	0	0.019	0.025	22.307	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	79	VAL	0	0.035	0.010	20.943	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	80	ASN	0	-0.054	-0.041	20.631	0.015	0.015	0.000	0.000	0.000	0.000
59	A	81	TYR	0	-0.061	-0.032	15.641	0.067	0.067	0.000	0.000	0.000	0.000
60	A	82	THR	0	0.003	0.014	20.331	0.030	0.030	0.000	0.000	0.000	0.000
61	A	83	GLY	0	0.029	0.012	23.022	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	84	ARG	1	0.853	0.920	23.737	0.233	0.233	0.000	0.000	0.000	0.000
63	A	85	ILE	0	0.001	-0.006	19.632	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	86	THR	0	-0.013	-0.001	17.453	0.018	0.018	0.000	0.000	0.000	0.000
65	A	87	GLY	0	-0.006	-0.013	16.079	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	88	LEU	0	-0.029	0.002	11.935	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	89	GLY	0	0.055	0.020	13.185	0.076	0.076	0.000	0.000	0.000	0.000
68	A	90	HIS	0	0.003	-0.013	10.527	0.013	0.013	0.000	0.000	0.000	0.000
69	A	91	GLY	0	-0.001	-0.017	10.354	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	92	THR	0	-0.053	-0.011	12.016	-0.061	-0.061	0.000	0.000	0.000	0.000
71	A	94	ILE	0	-0.007	-0.008	13.909	0.108	0.108	0.000	0.000	0.000	0.000
72	A	95	ASP	-1	-0.792	-0.872	16.324	-0.581	-0.581	0.000	0.000	0.000	0.000
73	A	96	ASP	-1	-0.711	-0.830	17.588	-0.410	-0.410	0.000	0.000	0.000	0.000
74	A	97	PHE	0	0.040	0.022	16.950	0.040	0.040	0.000	0.000	0.000	0.000
75	A	98	THR	0	-0.077	-0.051	19.091	0.052	0.052	0.000	0.000	0.000	0.000
76	A	99	LYS	1	0.802	0.867	22.395	0.366	0.366	0.000	0.000	0.000	0.000
77	A	100	SER	0	0.008	0.017	20.307	0.036	0.036	0.000	0.000	0.000	0.000
78	A	101	GLY	0	0.019	0.005	22.430	0.015	0.015	0.000	0.000	0.000	0.000
79	A	102	PHE	0	-0.041	-0.039	18.817	0.031	0.031	0.000	0.000	0.000	0.000
80	A	103	LYS	1	0.949	0.989	21.438	0.289	0.289	0.000	0.000	0.000	0.000
81	A	104	GLY	0	0.026	0.017	20.198	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	105	ILE	0	-0.062	-0.017	14.771	0.050	0.050	0.000	0.000	0.000	0.000
83	A	106	SER	0	0.018	-0.010	17.956	-0.059	-0.059	0.000	0.000	0.000	0.000
84	A	107	SER	0	-0.055	-0.024	16.750	0.029	0.029	0.000	0.000	0.000	0.000
85	A	108	ILE	0	0.033	0.015	10.812	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	109	LYS	1	0.868	0.937	13.403	0.043	0.043	0.000	0.000	0.000	0.000
87	A	110	ARG	1	0.911	0.966	7.033	-1.462	-1.462	0.000	0.000	0.000	0.000
88	A	111	CYS	0	-0.146	-0.056	10.913	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	112	ILE	0	0.034	0.009	11.738	0.162	0.162	0.000	0.000	0.000	0.000
90	A	113	GLN	0	-0.054	-0.022	14.007	-0.073	-0.073	0.000	0.000	0.000	0.000
91	A	114	THR	0	0.018	-0.006	16.327	0.060	0.060	0.000	0.000	0.000	0.000
92	A	115	LYS	1	0.821	0.908	16.789	-0.656	-0.656	0.000	0.000	0.000	0.000
93	A	116	ASP	-1	-0.815	-0.923	20.464	0.263	0.263	0.000	0.000	0.000	0.000
94	A	117	GLY	0	-0.010	0.005	20.457	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	118	LYS	1	0.853	0.941	20.721	-0.250	-0.250	0.000	0.000	0.000	0.000
96	A	119	VAL	0	0.017	-0.005	16.547	0.059	0.059	0.000	0.000	0.000	0.000
97	A	120	GLU	-1	-0.774	-0.883	19.183	0.159	0.159	0.000	0.000	0.000	0.000
98	A	122	ILE	0	0.000	-0.018	18.704	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	123	ASN	0	-0.012	0.018	21.426	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	124	GLN	0	-0.004	0.005	24.396	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:CYS)