FMO DATABASE

FMODB ID: 7J8KK

Calculation Name: 4JCU-A-Xray313

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4JCU

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9RYT1

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	135
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1146261.714254
FMO2-HF: Nuclear repulsion	1093852.016041
FMO2-HF: Total energy	-52409.698213
FMO2-MP2: Total energy	-52565.154342

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:-6:ACE )

Summations of interaction energy for fragment #1(A:-6:ACE )

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.
0.589	1.412	3.637	-2.4	-2.06	-0.006

Interaction energy analysis for fragmet #1(A:-6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.002

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	-4	LEU	0	0.086	0.045	3.837	1.149	1.903	-0.005	-0.337	-0.412	0.000
4	A	-3	TYR	0	-0.102	-0.061	2.499	-0.126	0.486	0.780	-0.699	-0.693	0.000
5	A	-2	PHE	0	0.026	-0.003	2.252	0.050	-0.493	2.862	-1.364	-0.955	-0.006
6	A	-1	GLN	0	-0.079	-0.063	5.631	0.186	0.186	0.000	0.000	0.000	0.000
7	A	0	SER	0	0.071	0.050	8.042	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	1	MET	0	-0.097	-0.016	9.819	0.007	0.007	0.000	0.000	0.000	0.000
9	A	2	PRO	0	0.076	0.033	10.937	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	3	HIS	0	-0.019	-0.003	14.204	0.020	0.020	0.000	0.000	0.000	0.000
11	A	4	LEU	0	0.030	0.012	17.499	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	5	THR	0	-0.036	-0.032	20.572	0.008	0.008	0.000	0.000	0.000	0.000
13	A	6	LEU	0	0.019	0.012	24.117	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	7	GLU	-1	-0.882	-0.935	27.163	0.030	0.030	0.000	0.000	0.000	0.000
15	A	8	TYR	0	-0.002	-0.019	30.736	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	9	THR	0	0.054	0.054	33.794	0.000	0.000	0.000	0.000	0.000	0.000
17	A	10	ASP	-1	-0.904	-0.974	37.534	0.029	0.029	0.000	0.000	0.000	0.000
18	A	11	ASN	0	0.040	0.032	39.397	0.000	0.000	0.000	0.000	0.000	0.000
19	A	12	LEU	0	-0.095	-0.031	35.999	0.000	0.000	0.000	0.000	0.000	0.000
20	A	13	PRO	0	0.033	0.021	39.302	0.002	0.002	0.000	0.000	0.000	0.000
21	A	14	GLU	-1	-0.919	-0.964	38.756	0.040	0.040	0.000	0.000	0.000	0.000
22	A	15	PRO	0	-0.044	-0.012	34.143	0.002	0.002	0.000	0.000	0.000	0.000
23	A	16	ARG	1	0.949	1.000	32.946	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	17	ILE	0	0.031	0.007	29.170	0.004	0.004	0.000	0.000	0.000	0.000
25	A	18	PRO	0	0.021	-0.001	28.298	0.006	0.006	0.000	0.000	0.000	0.000
26	A	19	GLU	-1	-0.881	-0.954	27.032	0.072	0.072	0.000	0.000	0.000	0.000
27	A	20	LEU	0	0.025	0.017	26.896	0.006	0.006	0.000	0.000	0.000	0.000
28	A	21	LEU	0	-0.021	-0.008	24.105	0.004	0.004	0.000	0.000	0.000	0.000
29	A	22	GLN	0	-0.031	-0.011	22.733	0.019	0.019	0.000	0.000	0.000	0.000
30	A	23	LYS	1	0.903	0.965	22.066	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	24	LEU	0	0.029	0.026	22.053	0.001	0.001	0.000	0.000	0.000	0.000
32	A	25	ASN	0	0.034	-0.003	18.308	0.002	0.002	0.000	0.000	0.000	0.000
33	A	26	GLY	0	-0.013	-0.008	17.621	0.019	0.019	0.000	0.000	0.000	0.000
34	A	27	VAL	0	-0.002	-0.001	17.986	0.010	0.010	0.000	0.000	0.000	0.000
35	A	28	LEU	0	-0.004	-0.021	13.831	0.001	0.001	0.000	0.000	0.000	0.000
36	A	29	LEU	0	-0.040	-0.014	13.676	0.038	0.038	0.000	0.000	0.000	0.000
37	A	30	ALA	0	-0.018	0.006	14.894	0.019	0.019	0.000	0.000	0.000	0.000
38	A	31	ARG	1	0.906	0.959	12.759	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	32	PRO	0	0.036	0.040	10.281	0.028	0.028	0.000	0.000	0.000	0.000
40	A	33	ASP	-1	-0.813	-0.892	8.107	0.359	0.359	0.000	0.000	0.000	0.000
41	A	34	ILE	0	-0.054	-0.022	7.516	-0.071	-0.071	0.000	0.000	0.000	0.000
42	A	35	PHE	0	-0.012	-0.033	8.109	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	36	PRO	0	-0.038	0.005	6.582	0.079	0.079	0.000	0.000	0.000	0.000
44	A	37	VAL	0	0.113	0.039	8.156	-0.125	-0.125	0.000	0.000	0.000	0.000
45	A	38	GLY	0	-0.029	-0.023	10.406	-0.079	-0.079	0.000	0.000	0.000	0.000
46	A	39	GLY	0	-0.065	-0.040	10.970	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	40	ILE	0	0.041	0.045	11.859	-0.064	-0.064	0.000	0.000	0.000	0.000
48	A	41	ARG	1	0.848	0.935	13.558	-0.224	-0.224	0.000	0.000	0.000	0.000
49	A	42	ALA	0	0.011	0.009	18.159	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	43	ARG	1	0.859	0.926	20.253	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	44	ALA	0	0.001	0.002	24.764	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	45	TYR	0	-0.030	-0.003	27.133	0.003	0.003	0.000	0.000	0.000	0.000
53	A	46	ARG	1	0.929	0.971	31.101	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	47	LEU	0	-0.011	-0.024	34.112	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	48	SER	0	0.026	0.005	36.990	0.000	0.000	0.000	0.000	0.000	0.000
56	A	49	GLU	-1	-0.947	-0.957	40.204	0.019	0.019	0.000	0.000	0.000	0.000
57	A	50	TYR	0	-0.072	-0.072	39.398	0.000	0.000	0.000	0.000	0.000	0.000
58	A	51	ALA	0	0.034	0.011	41.336	0.000	0.000	0.000	0.000	0.000	0.000
59	A	52	LEU	0	-0.016	-0.004	39.423	0.000	0.000	0.000	0.000	0.000	0.000
60	A	53	ALA	0	0.027	0.013	42.588	0.000	0.000	0.000	0.000	0.000	0.000
61	A	54	ASP	-1	-0.887	-0.937	44.487	0.005	0.005	0.000	0.000	0.000	0.000
62	A	55	SER	0	-0.059	-0.042	46.852	0.000	0.000	0.000	0.000	0.000	0.000
63	A	56	SER	0	-0.101	-0.048	48.126	0.001	0.001	0.000	0.000	0.000	0.000
64	A	57	GLU	-1	-0.860	-0.933	47.341	0.011	0.011	0.000	0.000	0.000	0.000
65	A	58	PRO	0	-0.057	-0.021	46.620	0.001	0.001	0.000	0.000	0.000	0.000
66	A	59	SER	0	-0.009	0.005	45.412	0.001	0.001	0.000	0.000	0.000	0.000
67	A	60	ASP	-1	-0.840	-0.913	42.755	0.014	0.014	0.000	0.000	0.000	0.000
68	A	61	ALA	0	-0.035	-0.020	38.590	0.001	0.001	0.000	0.000	0.000	0.000
69	A	62	PHE	0	-0.034	-0.019	33.285	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	63	VAL	0	-0.009	-0.013	30.459	0.003	0.003	0.000	0.000	0.000	0.000
71	A	64	HIS	0	-0.026	-0.006	28.246	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	65	LEU	0	0.001	-0.001	22.948	0.007	0.007	0.000	0.000	0.000	0.000
73	A	66	ARG	1	0.974	1.002	22.232	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	67	LEU	0	-0.014	-0.008	16.138	0.016	0.016	0.000	0.000	0.000	0.000
75	A	68	GLN	0	-0.014	-0.008	18.124	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	69	ILE	0	0.001	-0.016	13.140	0.033	0.033	0.000	0.000	0.000	0.000
77	A	70	GLY	0	-0.029	-0.012	12.143	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	71	ALA	0	0.038	0.029	12.770	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	72	GLY	0	0.000	-0.002	11.618	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	73	ARG	1	0.854	0.944	6.880	0.245	0.245	0.000	0.000	0.000	0.000
81	A	74	SER	0	0.058	0.021	12.384	0.012	0.012	0.000	0.000	0.000	0.000
82	A	75	GLU	-1	-0.856	-0.956	15.143	-0.083	-0.083	0.000	0.000	0.000	0.000
83	A	76	GLU	-1	-0.935	-0.956	18.261	-0.086	-0.086	0.000	0.000	0.000	0.000
84	A	77	VAL	0	0.030	0.017	12.716	0.017	0.017	0.000	0.000	0.000	0.000
85	A	78	LYS	1	0.848	0.931	16.014	0.131	0.131	0.000	0.000	0.000	0.000
86	A	79	LYS	1	0.958	0.983	17.597	0.044	0.044	0.000	0.000	0.000	0.000
87	A	80	GLU	-1	-0.928	-0.954	18.176	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	81	THR	0	-0.089	-0.059	16.336	0.022	0.022	0.000	0.000	0.000	0.000
89	A	82	GLY	0	0.022	0.007	18.706	0.011	0.011	0.000	0.000	0.000	0.000
90	A	83	ASP	-1	-0.852	-0.925	21.673	0.000	0.000	0.000	0.000	0.000	0.000
91	A	84	ALA	0	-0.043	-0.009	20.812	0.006	0.006	0.000	0.000	0.000	0.000
92	A	85	LEU	0	-0.021	-0.022	19.218	0.007	0.007	0.000	0.000	0.000	0.000
93	A	86	PHE	0	0.027	0.017	22.980	0.002	0.002	0.000	0.000	0.000	0.000
94	A	87	ALA	0	-0.002	0.000	26.034	0.000	0.000	0.000	0.000	0.000	0.000
95	A	88	VAL	0	-0.014	-0.011	23.989	0.002	0.002	0.000	0.000	0.000	0.000
96	A	89	LEU	0	-0.014	-0.017	26.967	0.001	0.001	0.000	0.000	0.000	0.000
97	A	90	THR	0	-0.026	-0.031	28.605	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	91	ASP	-1	-0.960	-0.978	30.312	0.041	0.041	0.000	0.000	0.000	0.000
99	A	92	HIS	0	-0.095	-0.047	30.081	0.003	0.003	0.000	0.000	0.000	0.000
100	A	93	PHE	0	0.005	-0.017	30.995	0.001	0.001	0.000	0.000	0.000	0.000
101	A	94	ALA	0	0.050	0.034	34.865	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	95	ALA	0	-0.018	-0.020	36.873	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	96	GLU	-1	-0.873	-0.947	37.894	0.027	0.027	0.000	0.000	0.000	0.000
104	A	97	PHE	0	0.008	0.004	35.153	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	98	ALA	0	-0.073	-0.022	40.493	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	99	GLN	0	-0.078	-0.041	43.141	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	100	ARG	1	0.855	0.943	40.629	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	101	GLY	0	0.056	0.045	42.751	0.000	0.000	0.000	0.000	0.000	0.000
109	A	102	LEU	0	-0.021	-0.020	35.906	0.002	0.002	0.000	0.000	0.000	0.000
110	A	103	MET	0	-0.027	-0.017	36.678	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	104	LEU	0	0.017	0.017	31.497	0.002	0.002	0.000	0.000	0.000	0.000
112	A	105	SER	0	-0.009	-0.010	30.440	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	106	ALA	0	-0.004	-0.013	25.080	0.006	0.006	0.000	0.000	0.000	0.000
114	A	107	GLU	-1	-0.928	-0.957	24.119	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	108	ILE	0	-0.025	-0.013	18.557	0.010	0.010	0.000	0.000	0.000	0.000
116	A	109	SER	0	0.009	0.009	20.055	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	110	GLU	-1	-0.838	-0.943	16.812	-0.118	-0.118	0.000	0.000	0.000	0.000
118	A	111	PHE	0	-0.079	-0.041	15.176	0.010	0.010	0.000	0.000	0.000	0.000
119	A	112	SER	0	0.035	0.006	17.430	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	113	GLU	-1	-0.876	-0.935	15.020	-0.136	-0.136	0.000	0.000	0.000	0.000
121	A	114	ALA	0	-0.043	-0.022	16.031	0.004	0.004	0.000	0.000	0.000	0.000
122	A	115	GLY	0	-0.016	-0.007	18.513	0.013	0.013	0.000	0.000	0.000	0.000
123	A	116	THR	0	-0.019	-0.009	14.142	0.027	0.027	0.000	0.000	0.000	0.000
124	A	117	TRP	0	0.020	0.028	15.637	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	118	LYS	1	0.919	0.943	9.338	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	119	LYS	1	0.959	0.971	13.798	-0.153	-0.153	0.000	0.000	0.000	0.000
127	A	120	ASN	0	-0.033	-0.016	12.249	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	121	ASN	0	0.047	0.009	12.626	0.073	0.073	0.000	0.000	0.000	0.000
129	A	122	ILE	0	0.045	0.041	13.937	0.029	0.029	0.000	0.000	0.000	0.000
130	A	123	HIS	0	0.043	0.001	8.864	0.115	0.115	0.000	0.000	0.000	0.000
131	A	124	ALA	0	-0.067	-0.015	10.414	0.111	0.111	0.000	0.000	0.000	0.000
132	A	125	ARG	1	0.896	0.933	12.311	-0.335	-0.335	0.000	0.000	0.000	0.000
133	A	126	TYR	0	0.022	0.020	10.489	-0.084	-0.084	0.000	0.000	0.000	0.000
134	A	127	ARG	1	0.893	0.952	8.897	-0.490	-0.490	0.000	0.000	0.000	0.000
135	A	128	LYS	0	0.117	0.078	7.458	0.291	0.291	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:ACE )