FMO DATABASE

FMODB ID: R8VJ8

Calculation Name: 4C92-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C92

Chain ID: A

ChEMBL ID:

UniProt ID: P47017

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	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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1128087.407042
FMO2-HF: Nuclear repulsion	1073356.461563
FMO2-HF: Total energy	-54730.945479
FMO2-MP2: Total energy	-54887.975777

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:43:THR)

Summations of interaction energy for fragment #1(A:43:THR)

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.
-1.692	0.0080000000000001	-0.02	-0.671	-1.01	0.003

Interaction energy analysis for fragmet #1(A:43:THR)

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 : -0.029

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	45	ALA	0	0.026	0.016	3.800	-2.003	-0.481	-0.019	-0.661	-0.843	0.003
4	A	46	ILE	0	-0.027	-0.023	6.549	0.460	0.460	0.000	0.000	0.000	0.000
5	A	47	VAL	0	-0.007	-0.009	8.880	-0.053	-0.053	0.000	0.000	0.000	0.000
6	A	48	SER	0	0.003	0.015	12.096	0.085	0.085	0.000	0.000	0.000	0.000
7	A	49	SER	0	-0.035	-0.016	15.111	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	50	VAL	0	-0.068	-0.045	18.569	0.013	0.013	0.000	0.000	0.000	0.000
9	A	51	ASP	-1	-0.807	-0.923	21.356	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	52	ARG	1	0.801	0.916	23.685	0.027	0.027	0.000	0.000	0.000	0.000
11	A	53	LYS	1	0.913	0.961	26.143	0.017	0.017	0.000	0.000	0.000	0.000
12	A	54	ILE	0	-0.007	-0.002	23.010	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	55	PHE	0	0.025	0.021	27.282	0.002	0.002	0.000	0.000	0.000	0.000
14	A	56	VAL	0	0.013	-0.014	22.829	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	57	LEU	0	-0.005	0.008	25.366	0.007	0.007	0.000	0.000	0.000	0.000
16	A	58	LEU	0	0.025	0.001	22.594	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	59	ARG	1	0.867	0.915	20.138	0.165	0.165	0.000	0.000	0.000	0.000
18	A	60	ASP	-1	-0.830	-0.913	25.070	-0.078	-0.078	0.000	0.000	0.000	0.000
19	A	61	GLY	0	-0.005	-0.010	28.067	0.007	0.007	0.000	0.000	0.000	0.000
20	A	62	ARG	1	0.754	0.871	27.887	0.075	0.075	0.000	0.000	0.000	0.000
21	A	63	MET	0	0.017	0.004	28.656	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	64	LEU	0	-0.023	-0.013	25.423	0.004	0.004	0.000	0.000	0.000	0.000
23	A	65	PHE	0	0.057	0.020	28.643	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	66	GLY	0	0.056	0.033	27.742	0.001	0.001	0.000	0.000	0.000	0.000
25	A	67	VAL	0	-0.024	-0.010	26.259	0.001	0.001	0.000	0.000	0.000	0.000
26	A	68	LEU	0	0.000	0.012	19.263	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	69	ARG	1	0.882	0.930	21.695	0.030	0.030	0.000	0.000	0.000	0.000
28	A	70	THR	0	-0.007	-0.014	15.511	0.012	0.012	0.000	0.000	0.000	0.000
29	A	71	PHE	0	0.027	0.014	14.341	0.003	0.003	0.000	0.000	0.000	0.000
30	A	72	ASP	-1	-0.758	-0.856	9.596	-0.483	-0.483	0.000	0.000	0.000	0.000
31	A	73	GLN	0	0.015	-0.009	5.070	0.316	0.316	0.000	0.000	0.000	0.000
32	A	74	TYR	0	-0.088	-0.045	4.173	-0.273	-0.095	-0.001	-0.010	-0.167	0.000
33	A	75	ALA	0	0.007	0.009	10.939	0.060	0.060	0.000	0.000	0.000	0.000
34	A	76	ASN	0	-0.042	-0.028	11.057	0.089	0.089	0.000	0.000	0.000	0.000
35	A	77	LEU	0	-0.016	-0.008	14.579	0.008	0.008	0.000	0.000	0.000	0.000
36	A	78	ILE	0	-0.008	-0.003	17.117	0.007	0.007	0.000	0.000	0.000	0.000
37	A	79	LEU	0	-0.002	-0.008	19.931	0.005	0.005	0.000	0.000	0.000	0.000
38	A	80	GLN	0	-0.040	-0.039	23.496	0.004	0.004	0.000	0.000	0.000	0.000
39	A	81	ASP	-1	-0.838	-0.921	26.609	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	82	CYS	0	-0.051	-0.016	26.743	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	83	VAL	0	0.061	0.029	29.381	0.003	0.003	0.000	0.000	0.000	0.000
42	A	84	GLU	-1	-0.860	-0.917	31.301	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	85	ARG	1	0.808	0.895	32.589	0.038	0.038	0.000	0.000	0.000	0.000
44	A	86	ILE	0	-0.055	-0.023	34.267	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	87	TYR	0	0.045	0.010	35.408	0.002	0.002	0.000	0.000	0.000	0.000
46	A	88	PHE	0	-0.018	-0.013	39.075	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	89	SER	0	0.063	0.022	41.667	0.001	0.001	0.000	0.000	0.000	0.000
48	A	90	GLU	-1	-0.989	-0.988	43.394	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	91	GLU	-1	-0.897	-0.950	45.691	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	92	ASN	0	-0.073	-0.032	46.255	0.001	0.001	0.000	0.000	0.000	0.000
51	A	93	LYS	1	0.889	0.956	45.237	0.026	0.026	0.000	0.000	0.000	0.000
52	A	94	TYR	0	0.016	-0.001	39.940	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	95	ALA	0	0.000	0.011	39.743	0.002	0.002	0.000	0.000	0.000	0.000
54	A	96	GLU	-1	-0.769	-0.873	36.823	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	97	GLU	-1	-0.854	-0.920	35.800	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	98	ASP	-1	-0.889	-0.925	34.090	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	99	ARG	1	0.692	0.809	29.326	0.044	0.044	0.000	0.000	0.000	0.000
58	A	100	GLY	0	0.011	0.019	29.610	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	101	ILE	0	-0.012	-0.002	24.101	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	102	PHE	0	0.009	-0.001	23.643	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	103	MET	0	-0.017	0.000	17.538	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	104	ILE	0	-0.035	-0.017	19.158	0.004	0.004	0.000	0.000	0.000	0.000
63	A	105	ARG	1	0.868	0.906	13.015	0.233	0.233	0.000	0.000	0.000	0.000
64	A	106	GLY	0	0.088	0.041	14.826	0.020	0.020	0.000	0.000	0.000	0.000
65	A	107	GLU	-1	-0.812	-0.880	15.254	-0.249	-0.249	0.000	0.000	0.000	0.000
66	A	108	ASN	0	-0.090	-0.058	16.944	0.016	0.016	0.000	0.000	0.000	0.000
67	A	109	VAL	0	-0.004	0.001	18.978	0.025	0.025	0.000	0.000	0.000	0.000
68	A	110	VAL	0	-0.049	0.007	20.353	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	111	MET	0	-0.030	-0.026	22.102	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	112	LEU	0	0.018	0.013	19.709	0.003	0.003	0.000	0.000	0.000	0.000
71	A	113	GLY	0	-0.004	-0.001	24.099	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	114	GLU	-1	-0.854	-0.908	25.778	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	115	VAL	0	-0.031	-0.010	27.421	0.000	0.000	0.000	0.000	0.000	0.000
74	A	116	ASP	-1	-0.875	-0.936	30.997	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	117	ILE	0	-0.003	-0.023	31.907	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	118	ASP	-1	-0.839	-0.914	35.475	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	119	LYS	1	0.800	0.893	36.748	0.029	0.029	0.000	0.000	0.000	0.000
78	A	120	GLU	-1	-0.906	-0.959	34.812	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	121	ASP	-1	-0.848	-0.933	38.160	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	122	GLN	0	-0.022	0.005	40.803	0.000	0.000	0.000	0.000	0.000	0.000
81	A	123	PRO	0	-0.063	-0.038	40.573	0.000	0.000	0.000	0.000	0.000	0.000
82	A	124	LEU	0	-0.006	-0.016	39.024	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	125	GLU	-1	-0.934	-0.939	43.334	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	126	ALA	0	-0.067	-0.021	46.545	0.001	0.001	0.000	0.000	0.000	0.000
85	A	127	MET	0	-0.096	-0.040	42.339	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	128	GLU	-1	-0.913	-0.960	46.869	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	129	ARG	1	0.851	0.919	40.233	0.024	0.024	0.000	0.000	0.000	0.000
88	A	130	ILE	0	0.008	0.003	43.649	0.001	0.001	0.000	0.000	0.000	0.000
89	A	131	PRO	0	-0.017	-0.020	43.563	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	132	PHE	0	0.066	0.034	34.725	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	133	LYS	1	0.969	0.983	40.237	0.026	0.026	0.000	0.000	0.000	0.000
92	A	134	GLU	-1	-0.910	-0.962	41.718	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	135	ALA	0	0.069	0.042	40.431	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	136	TRP	0	0.010	0.003	34.083	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	137	LEU	0	-0.042	-0.025	38.879	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	138	THR	0	-0.025	-0.007	41.508	0.000	0.000	0.000	0.000	0.000	0.000
97	A	139	LYS	1	0.878	0.919	32.716	0.060	0.060	0.000	0.000	0.000	0.000
98	A	140	GLN	0	0.003	0.006	37.488	0.000	0.000	0.000	0.000	0.000	0.000
99	A	141	LYS	1	0.914	0.953	38.493	0.033	0.033	0.000	0.000	0.000	0.000
100	A	142	ASN	0	0.033	0.002	39.421	0.001	0.001	0.000	0.000	0.000	0.000
101	A	143	ASP	-1	-0.787	-0.857	34.999	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	144	GLU	-1	-0.850	-0.904	37.097	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	145	LYS	1	0.876	0.935	39.321	0.038	0.038	0.000	0.000	0.000	0.000
104	A	146	ARG	1	1.026	1.016	34.006	0.063	0.063	0.000	0.000	0.000	0.000
105	A	147	PHE	0	0.017	0.003	33.246	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	148	LYS	1	0.831	0.892	36.812	0.042	0.042	0.000	0.000	0.000	0.000
107	A	149	GLU	-1	-0.914	-0.958	39.986	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	150	GLU	-1	-0.783	-0.859	34.930	-0.061	-0.061	0.000	0.000	0.000	0.000
109	A	151	THR	0	-0.033	-0.016	36.318	0.000	0.000	0.000	0.000	0.000	0.000
110	A	152	HIS	0	-0.043	-0.024	38.259	0.000	0.000	0.000	0.000	0.000	0.000
111	A	153	LYS	1	0.862	0.928	37.387	0.057	0.057	0.000	0.000	0.000	0.000
112	A	154	GLY	0	0.066	0.034	37.317	0.000	0.000	0.000	0.000	0.000	0.000
113	A	155	LYS	1	0.810	0.905	38.124	0.047	0.047	0.000	0.000	0.000	0.000
114	A	156	LYS	1	0.948	0.963	41.008	0.040	0.040	0.000	0.000	0.000	0.000
115	A	157	MET	0	0.033	0.024	38.922	0.001	0.001	0.000	0.000	0.000	0.000
116	A	158	ALA	0	0.092	0.066	39.015	0.000	0.000	0.000	0.000	0.000	0.000
117	A	159	ARG	1	0.836	0.927	40.505	0.042	0.042	0.000	0.000	0.000	0.000
118	A	160	HIS	0	-0.055	-0.033	43.143	0.003	0.003	0.000	0.000	0.000	0.000
119	A	161	GLY	0	-0.013	-0.003	40.989	0.000	0.000	0.000	0.000	0.000	0.000
120	A	162	ILE	0	-0.021	-0.006	37.303	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	163	VAL	0	0.015	0.005	33.070	0.001	0.001	0.000	0.000	0.000	0.000
122	A	164	TYR	0	-0.052	-0.061	34.319	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	165	ASP	-1	-0.909	-0.940	27.736	-0.101	-0.101	0.000	0.000	0.000	0.000
124	A	166	PHE	0	0.009	-0.016	30.458	0.001	0.001	0.000	0.000	0.000	0.000
125	A	167	HIS	0	-0.017	-0.005	25.169	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	168	LYS	1	0.923	0.947	28.252	0.083	0.083	0.000	0.000	0.000	0.000
127	A	169	SER	0	0.005	-0.006	25.069	0.004	0.004	0.000	0.000	0.000	0.000
128	A	170	ASP	-1	-0.836	-0.891	24.963	-0.128	-0.128	0.000	0.000	0.000	0.000
129	A	171	MET	0	-0.035	-0.015	27.564	0.008	0.008	0.000	0.000	0.000	0.000
130	A	172	TYR	0	-0.059	-0.007	25.218	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:THR)