FMO DATABASE

FMODB ID: G6YG1

Calculation Name: 4J2C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J2C

Chain ID: A

ChEMBL ID:

UniProt ID: O43752

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	OptH
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	108
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-803170.238318
FMO2-HF: Nuclear repulsion	759236.02843
FMO2-HF: Total energy	-43934.209888
FMO2-MP2: Total energy	-44062.350218

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:GLY)

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

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.
-0.801	0.026	0.005	-0.369	-0.463	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.016

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	MET	0	0.009	-0.002	3.814	-0.869	-0.042	0.005	-0.369	-0.463	0.001
4	A	4	GLU	-1	-0.939	-0.962	6.269	0.202	0.202	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.822	-0.926	9.737	-0.384	-0.384	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.039	0.017	12.415	0.076	0.076	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.023	0.020	15.096	0.051	0.051	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.044	-0.039	15.623	0.031	0.031	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.004	0.015	16.428	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.098	0.045	18.946	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.924	0.976	21.396	0.089	0.089	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.009	0.003	22.979	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.968	-0.985	21.830	-0.124	-0.124	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.062	0.035	25.508	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.043	-0.030	27.466	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.932	0.975	26.712	0.071	0.071	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.039	0.016	29.609	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.016	-0.003	31.446	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.023	-0.013	32.180	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.029	-0.006	33.715	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.000	0.002	35.536	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.017	-0.003	37.406	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.006	0.013	39.007	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.011	-0.014	38.615	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.019	0.005	41.588	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.044	-0.015	43.447	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.915	0.971	44.866	0.026	0.026	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.015	-0.006	45.667	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.001	0.005	47.387	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.898	-0.970	49.141	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.067	-0.021	48.672	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.034	-0.034	49.973	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.058	-0.001	53.222	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.875	-0.949	55.397	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.012	-0.015	56.681	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.059	-0.012	58.267	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.051	-0.037	53.912	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.016	0.007	53.842	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.001	0.022	52.884	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.983	0.978	52.626	0.027	0.027	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.939	-0.967	50.693	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.882	-0.944	48.789	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.021	0.016	47.923	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.898	-0.956	47.647	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	45	TRP	0	-0.036	-0.018	40.750	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.001	-0.010	43.308	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.008	-0.019	42.878	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.032	-0.029	41.910	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.871	-0.932	37.829	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.023	0.011	37.930	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.944	0.957	38.263	0.047	0.047	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.101	-0.053	34.165	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.008	-0.008	33.487	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.017	-0.014	33.103	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.961	0.996	32.436	0.068	0.068	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.000	0.003	28.273	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.012	-0.008	28.686	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.909	-0.958	29.512	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.003	0.016	24.526	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.820	-0.920	24.975	-0.137	-0.137	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.090	-0.063	24.854	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.976	-0.973	26.538	-0.120	-0.120	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.841	-0.912	21.559	-0.192	-0.192	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.062	-0.047	21.021	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.845	-0.925	22.560	-0.120	-0.120	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.906	-0.944	22.151	-0.187	-0.187	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.103	-0.065	18.074	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.025	-0.014	19.446	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.026	0.015	21.982	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.036	-0.018	16.411	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.032	-0.025	16.606	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.895	-0.939	18.554	-0.090	-0.090	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.017	0.008	20.702	0.014	0.014	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.086	-0.041	14.251	0.025	0.025	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.080	0.050	16.169	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.906	0.943	14.113	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.913	0.960	10.300	0.691	0.691	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.026	0.003	11.237	-0.079	-0.079	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.073	-0.013	13.307	0.027	0.027	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.048	0.021	15.083	0.017	0.017	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.836	-0.909	17.659	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.029	0.001	20.742	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.006	-0.004	23.769	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.891	-0.958	18.957	-0.079	-0.079	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.000	0.002	21.790	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.009	-0.012	23.229	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.039	-0.006	25.467	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.823	0.928	16.679	0.172	0.172	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.897	0.931	24.729	0.085	0.085	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.010	-0.003	27.389	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.030	-0.011	26.078	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.067	0.053	24.652	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.030	-0.014	28.861	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.047	-0.035	31.902	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.014	0.007	30.473	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.877	0.912	29.600	0.095	0.095	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.071	-0.034	34.044	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.040	0.031	35.518	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.016	0.001	33.957	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.897	0.948	37.034	0.056	0.056	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.829	-0.913	39.313	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.046	-0.017	37.289	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.882	0.928	37.844	0.063	0.063	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.885	-0.933	42.199	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.110	-0.050	45.139	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.049	-0.012	43.331	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.052	-0.024	44.428	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.075	-0.022	47.047	0.002	0.002	0.000	0.000	0.000	0.000

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