FMO DATABASE

FMODB ID: 94R42

Calculation Name: 4J4E-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J4E

Chain ID: C

ChEMBL ID:

UniProt ID: P81180

Base Structure: X-ray

Registration Date: 2023-06-22

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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-555818.367843
FMO2-HF: Nuclear repulsion	516594.568688
FMO2-HF: Total energy	-39223.799154
FMO2-MP2: Total energy	-39335.885337

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(C:1:LEU)

Summations of interaction energy for fragment #1(C:1:LEU)

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.
-27.501	-27.497	9.727	-4.071	-5.661	0.037

Interaction energy analysis for fragmet #1(C:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.004

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	C	3	LYS	1	0.921	0.955	2.119	-27.741	-27.737	9.727	-4.071	-5.661	0.037
4	C	4	PHE	0	0.073	0.030	6.390	0.144	0.144	0.000	0.000	0.000	0.000
5	C	5	SER	0	0.056	0.031	9.032	0.107	0.107	0.000	0.000	0.000	0.000
6	C	6	GLN	0	-0.007	0.012	8.756	0.144	0.144	0.000	0.000	0.000	0.000
7	C	7	THR	0	-0.066	-0.033	10.228	0.086	0.086	0.000	0.000	0.000	0.000
8	C	8	CYS	0	-0.126	-0.024	12.252	-0.078	-0.078	0.000	0.000	0.000	0.000
9	C	9	TYR	0	0.011	0.001	14.411	0.019	0.019	0.000	0.000	0.000	0.000
10	C	10	ASN	0	-0.047	-0.034	18.040	-0.018	-0.018	0.000	0.000	0.000	0.000
11	C	11	SER	0	0.009	-0.009	16.456	-0.008	-0.008	0.000	0.000	0.000	0.000
12	C	12	ALA	0	-0.006	-0.002	18.621	0.016	0.016	0.000	0.000	0.000	0.000
13	C	13	ILE	0	0.018	0.007	16.119	-0.027	-0.027	0.000	0.000	0.000	0.000
14	C	14	GLN	0	0.006	0.013	20.266	0.015	0.015	0.000	0.000	0.000	0.000
15	C	15	GLY	0	0.023	0.012	22.546	-0.012	-0.012	0.000	0.000	0.000	0.000
16	C	16	SER	0	0.003	-0.008	19.193	0.008	0.008	0.000	0.000	0.000	0.000
17	C	17	VAL	0	-0.001	0.006	18.080	-0.037	-0.037	0.000	0.000	0.000	0.000
18	C	18	LEU	0	0.003	0.018	13.137	0.024	0.024	0.000	0.000	0.000	0.000
19	C	19	THR	0	-0.002	-0.016	17.146	-0.019	-0.019	0.000	0.000	0.000	0.000
20	C	20	SER	0	0.032	0.003	15.498	0.028	0.028	0.000	0.000	0.000	0.000
21	C	21	THR	0	0.010	0.020	17.644	-0.019	-0.019	0.000	0.000	0.000	0.000
22	C	23	GLU	-1	-0.751	-0.865	14.411	0.138	0.138	0.000	0.000	0.000	0.000
23	C	24	ARG	1	0.888	0.944	14.058	0.065	0.065	0.000	0.000	0.000	0.000
24	C	25	THR	0	0.038	0.021	12.597	0.018	0.018	0.000	0.000	0.000	0.000
25	C	26	ASN	0	-0.012	-0.014	15.047	0.027	0.027	0.000	0.000	0.000	0.000
26	C	27	GLY	0	-0.019	-0.015	18.814	-0.019	-0.019	0.000	0.000	0.000	0.000
27	C	28	GLY	0	0.012	0.018	20.411	0.014	0.014	0.000	0.000	0.000	0.000
28	C	29	TYR	0	-0.018	-0.031	18.198	-0.003	-0.003	0.000	0.000	0.000	0.000
29	C	30	ASN	0	-0.047	-0.024	17.857	0.005	0.005	0.000	0.000	0.000	0.000
30	C	31	THR	0	-0.006	-0.001	18.158	-0.004	-0.004	0.000	0.000	0.000	0.000
31	C	32	SER	0	-0.059	-0.020	15.945	-0.020	-0.020	0.000	0.000	0.000	0.000
32	C	33	SER	0	0.033	-0.006	17.216	0.008	0.008	0.000	0.000	0.000	0.000
33	C	34	ILE	0	-0.002	0.006	11.806	-0.019	-0.019	0.000	0.000	0.000	0.000
34	C	35	ASP	-1	-0.789	-0.892	15.914	-0.253	-0.253	0.000	0.000	0.000	0.000
35	C	36	LEU	0	-0.003	-0.003	12.609	-0.042	-0.042	0.000	0.000	0.000	0.000
36	C	37	ASN	0	0.042	0.003	15.674	-0.015	-0.015	0.000	0.000	0.000	0.000
37	C	38	SER	0	-0.051	-0.015	17.403	-0.008	-0.008	0.000	0.000	0.000	0.000
38	C	39	VAL	0	-0.038	-0.022	11.180	-0.025	-0.025	0.000	0.000	0.000	0.000
39	C	40	ILE	0	-0.006	0.008	12.262	-0.055	-0.055	0.000	0.000	0.000	0.000
40	C	41	GLU	-1	-0.891	-0.945	14.625	-0.202	-0.202	0.000	0.000	0.000	0.000
41	C	42	ASN	0	-0.017	-0.033	16.660	-0.005	-0.005	0.000	0.000	0.000	0.000
42	C	43	VAL	0	-0.017	-0.032	17.168	0.010	0.010	0.000	0.000	0.000	0.000
43	C	44	ASP	-1	-0.893	-0.960	19.889	-0.100	-0.100	0.000	0.000	0.000	0.000
44	C	45	GLY	0	0.056	0.041	22.003	0.011	0.011	0.000	0.000	0.000	0.000
45	C	46	SER	0	-0.086	-0.035	16.950	0.007	0.007	0.000	0.000	0.000	0.000
46	C	47	LEU	0	0.039	0.016	14.817	-0.013	-0.013	0.000	0.000	0.000	0.000
47	C	48	LYS	1	0.907	0.960	12.610	0.213	0.213	0.000	0.000	0.000	0.000
48	C	49	TRP	0	0.029	0.031	7.728	-0.058	-0.058	0.000	0.000	0.000	0.000
49	C	50	GLN	0	-0.041	-0.032	10.551	-0.013	-0.013	0.000	0.000	0.000	0.000
50	C	51	GLY	0	0.060	0.029	13.066	0.050	0.050	0.000	0.000	0.000	0.000
51	C	52	SER	0	-0.077	-0.027	15.551	-0.024	-0.024	0.000	0.000	0.000	0.000
52	C	53	ASN	0	0.016	0.000	18.224	0.014	0.014	0.000	0.000	0.000	0.000
53	C	54	PHE	0	0.024	0.006	17.469	0.026	0.026	0.000	0.000	0.000	0.000
54	C	55	ILE	0	-0.006	-0.008	20.192	0.019	0.019	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.896	-0.925	22.534	-0.123	-0.123	0.000	0.000	0.000	0.000
56	C	57	THR	0	-0.118	-0.080	23.446	0.014	0.014	0.000	0.000	0.000	0.000
57	C	58	CYS	0	-0.065	-0.016	20.875	-0.006	-0.006	0.000	0.000	0.000	0.000
58	C	59	ARG	1	0.876	0.922	23.784	0.070	0.070	0.000	0.000	0.000	0.000
59	C	60	ASN	0	-0.039	-0.041	24.244	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	61	THR	0	-0.018	-0.010	20.423	0.008	0.008	0.000	0.000	0.000	0.000
61	C	62	GLN	0	-0.037	-0.018	20.503	0.017	0.017	0.000	0.000	0.000	0.000
62	C	63	LEU	0	-0.018	-0.006	15.553	-0.022	-0.022	0.000	0.000	0.000	0.000
63	C	64	ALA	0	0.002	0.011	17.329	0.019	0.019	0.000	0.000	0.000	0.000
64	C	65	GLY	0	0.032	0.008	16.520	0.003	0.003	0.000	0.000	0.000	0.000
65	C	66	SER	0	-0.014	-0.020	14.462	0.007	0.007	0.000	0.000	0.000	0.000
66	C	67	SER	0	-0.017	-0.030	10.805	0.022	0.022	0.000	0.000	0.000	0.000
67	C	68	GLU	-1	-0.969	-0.959	11.939	-0.078	-0.078	0.000	0.000	0.000	0.000
68	C	69	LEU	0	-0.020	0.005	13.536	0.009	0.009	0.000	0.000	0.000	0.000
69	C	70	ALA	0	0.007	0.002	15.442	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	71	ALA	0	0.016	-0.008	18.479	-0.004	-0.004	0.000	0.000	0.000	0.000
71	C	72	GLU	-1	-0.809	-0.863	21.034	-0.059	-0.059	0.000	0.000	0.000	0.000
72	C	74	LYS	1	0.907	0.966	23.525	0.111	0.111	0.000	0.000	0.000	0.000
73	C	75	THR	0	0.062	0.040	24.777	-0.009	-0.009	0.000	0.000	0.000	0.000
74	C	76	ARG	1	0.863	0.927	21.963	0.153	0.153	0.000	0.000	0.000	0.000
75	C	77	ALA	0	-0.014	0.000	27.681	0.007	0.007	0.000	0.000	0.000	0.000
76	C	78	GLN	0	0.015	0.015	31.067	0.000	0.000	0.000	0.000	0.000	0.000
77	C	79	GLN	0	0.009	-0.015	34.120	-0.003	-0.003	0.000	0.000	0.000	0.000
78	C	80	PHE	0	-0.016	-0.001	36.462	0.002	0.002	0.000	0.000	0.000	0.000
79	C	81	VAL	0	-0.002	0.001	35.828	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	82	SER	0	-0.022	-0.014	39.293	0.003	0.003	0.000	0.000	0.000	0.000
81	C	83	THR	0	0.012	0.004	40.611	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	84	LYS	1	0.935	0.961	42.491	0.041	0.041	0.000	0.000	0.000	0.000
83	C	85	ILE	0	0.036	0.015	43.795	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	86	ASN	0	-0.035	-0.029	46.043	0.001	0.001	0.000	0.000	0.000	0.000
85	C	87	LEU	0	0.014	0.005	48.894	0.001	0.001	0.000	0.000	0.000	0.000
86	C	88	ASP	-1	-0.887	-0.950	51.489	-0.021	-0.021	0.000	0.000	0.000	0.000
87	C	89	ASP	-1	-0.943	-0.945	46.976	-0.026	-0.026	0.000	0.000	0.000	0.000
88	C	90	HIS	0	-0.070	-0.042	47.453	0.000	0.000	0.000	0.000	0.000	0.000
89	C	91	ILE	0	-0.064	-0.015	51.714	0.001	0.001	0.000	0.000	0.000	0.000
90	C	92	ALA	0	0.070	0.049	54.808	0.000	0.000	0.000	0.000	0.000	0.000
91	C	93	ASN	0	-0.022	-0.027	58.061	0.000	0.000	0.000	0.000	0.000	0.000
92	C	94	ILE	0	-0.015	-0.014	59.918	0.001	0.001	0.000	0.000	0.000	0.000
93	C	95	ASP	-1	-0.930	-0.972	63.292	-0.010	-0.010	0.000	0.000	0.000	0.000
94	C	96	GLY	0	0.015	0.010	66.104	0.000	0.000	0.000	0.000	0.000	0.000
95	C	97	THR	0	-0.077	-0.033	62.606	0.000	0.000	0.000	0.000	0.000	0.000
96	C	98	LEU	0	-0.015	-0.007	58.836	0.000	0.000	0.000	0.000	0.000	0.000
97	C	99	LYS	1	0.904	0.953	58.115	0.012	0.012	0.000	0.000	0.000	0.000
98	C	100	TYR	0	0.011	0.019	48.026	0.000	0.000	0.000	0.000	0.000	0.000
99	C	101	GLU	-1	-0.921	-0.961	51.498	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:LEU)