FMO DATABASE

FMODB ID: 2NG4R

Calculation Name: 4I6J-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I6J

Chain ID: C

ChEMBL ID:

UniProt ID: Q9R194

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1014590.106926
FMO2-HF: Nuclear repulsion	962081.154849
FMO2-HF: Total energy	-52508.952077
FMO2-MP2: Total energy	-52661.012719

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:3:SER)

Summations of interaction energy for fragment #1(C:3:SER)

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.
-38.408	-44.625	29.047	-11.699	-11.129	-0.059

Interaction energy analysis for fragmet #1(C:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.040

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	5	LYS	1	0.878	0.924	3.880	-0.484	0.873	-0.012	-0.709	-0.636	0.004
4	C	6	LEU	0	-0.032	-0.026	6.760	0.110	0.110	0.000	0.000	0.000	0.000
5	C	7	GLN	0	-0.037	-0.020	10.147	-0.042	-0.042	0.000	0.000	0.000	0.000
6	C	8	SER	0	-0.030	-0.019	13.702	0.019	0.019	0.000	0.000	0.000	0.000
7	C	9	SER	0	-0.026	-0.017	16.627	-0.011	-0.011	0.000	0.000	0.000	0.000
8	C	10	ASP	-1	-0.931	-0.950	20.194	0.035	0.035	0.000	0.000	0.000	0.000
9	C	11	GLY	0	0.011	0.020	19.283	0.006	0.006	0.000	0.000	0.000	0.000
10	C	12	GLU	-1	-0.956	-1.001	16.035	0.019	0.019	0.000	0.000	0.000	0.000
11	C	13	ILE	0	-0.026	-0.012	14.037	-0.005	-0.005	0.000	0.000	0.000	0.000
12	C	14	PHE	0	0.013	0.004	10.270	0.014	0.014	0.000	0.000	0.000	0.000
13	C	15	GLU	-1	-0.867	-0.927	5.875	0.002	0.002	0.000	0.000	0.000	0.000
14	C	16	VAL	0	-0.031	-0.018	4.848	-0.037	-0.037	0.000	0.000	0.000	0.000
15	C	17	ASP	-1	-0.819	-0.896	1.700	-28.622	-35.916	27.240	-12.332	-7.614	-0.085
16	C	18	VAL	0	0.007	-0.008	2.567	-2.995	-4.494	1.497	1.947	-1.944	0.019
17	C	19	GLU	-1	-0.976	-0.976	2.756	-6.198	-5.051	0.323	-0.600	-0.869	0.003
18	C	20	ILE	0	0.020	0.003	4.452	-0.136	-0.064	-0.001	-0.005	-0.066	0.000
19	C	21	ALA	0	0.028	0.035	5.736	-0.026	-0.026	0.000	0.000	0.000	0.000
20	C	22	LYS	1	0.958	0.978	7.722	0.081	0.081	0.000	0.000	0.000	0.000
21	C	23	GLN	0	-0.016	-0.011	9.699	-0.029	-0.029	0.000	0.000	0.000	0.000
22	C	24	SER	0	0.024	0.005	8.912	-0.049	-0.049	0.000	0.000	0.000	0.000
23	C	25	VAL	0	0.026	-0.008	11.385	0.003	0.003	0.000	0.000	0.000	0.000
24	C	26	THR	0	-0.017	0.000	14.822	0.013	0.013	0.000	0.000	0.000	0.000
25	C	27	ILE	0	0.030	0.016	11.193	-0.025	-0.025	0.000	0.000	0.000	0.000
26	C	28	LYS	1	0.801	0.893	10.855	-0.261	-0.261	0.000	0.000	0.000	0.000
27	C	29	THR	0	-0.060	-0.037	12.461	-0.063	-0.063	0.000	0.000	0.000	0.000
28	C	30	MET	0	0.000	0.016	13.070	-0.032	-0.032	0.000	0.000	0.000	0.000
29	C	31	LEU	0	-0.010	-0.010	9.486	-0.032	-0.032	0.000	0.000	0.000	0.000
30	C	32	GLU	-1	-0.878	-0.918	12.122	0.222	0.222	0.000	0.000	0.000	0.000
31	C	33	ASP	-1	-0.982	-0.981	13.829	-0.016	-0.016	0.000	0.000	0.000	0.000
32	C	44	PRO	0	-0.012	-0.008	8.302	0.001	0.001	0.000	0.000	0.000	0.000
33	C	45	VAL	0	-0.026	-0.032	11.033	0.006	0.006	0.000	0.000	0.000	0.000
34	C	46	PRO	0	-0.011	0.007	12.017	0.008	0.008	0.000	0.000	0.000	0.000
35	C	47	LEU	0	0.020	0.017	12.752	0.014	0.014	0.000	0.000	0.000	0.000
36	C	48	PRO	0	0.038	0.024	15.677	-0.013	-0.013	0.000	0.000	0.000	0.000
37	C	49	ASN	0	-0.022	-0.025	18.853	0.002	0.002	0.000	0.000	0.000	0.000
38	C	50	VAL	0	0.046	0.038	16.976	0.002	0.002	0.000	0.000	0.000	0.000
39	C	51	ASN	0	-0.009	-0.013	18.384	-0.006	-0.006	0.000	0.000	0.000	0.000
40	C	52	ALA	0	0.074	0.032	15.256	0.011	0.011	0.000	0.000	0.000	0.000
41	C	53	ALA	0	-0.048	-0.021	15.494	0.003	0.003	0.000	0.000	0.000	0.000
42	C	54	ILE	0	0.026	-0.007	15.421	-0.006	-0.006	0.000	0.000	0.000	0.000
43	C	55	LEU	0	-0.004	0.003	9.484	0.010	0.010	0.000	0.000	0.000	0.000
44	C	56	LYS	1	0.969	0.978	12.111	-0.013	-0.013	0.000	0.000	0.000	0.000
45	C	57	LYN	0	-0.020	0.005	13.664	-0.020	-0.020	0.000	0.000	0.000	0.000
46	C	58	VAL	0	0.033	0.005	11.656	-0.018	-0.018	0.000	0.000	0.000	0.000
47	C	59	ILE	0	0.006	0.015	8.425	0.021	0.021	0.000	0.000	0.000	0.000
48	C	60	GLN	0	-0.069	-0.006	12.041	-0.046	-0.046	0.000	0.000	0.000	0.000
49	C	61	TRP	0	0.049	0.007	15.353	-0.009	-0.009	0.000	0.000	0.000	0.000
50	C	62	CYS	0	-0.088	-0.051	12.575	0.001	0.001	0.000	0.000	0.000	0.000
51	C	63	THR	0	-0.009	0.014	12.553	-0.015	-0.015	0.000	0.000	0.000	0.000
52	C	64	HIS	0	-0.025	-0.006	14.221	0.002	0.002	0.000	0.000	0.000	0.000
53	C	85	ILE	0	0.000	-0.004	28.002	0.001	0.001	0.000	0.000	0.000	0.000
54	C	86	PRO	0	-0.047	-0.016	24.016	-0.003	-0.003	0.000	0.000	0.000	0.000
55	C	87	VAL	0	0.009	-0.013	25.874	0.003	0.003	0.000	0.000	0.000	0.000
56	C	88	TRP	0	-0.013	-0.024	18.222	-0.005	-0.005	0.000	0.000	0.000	0.000
57	C	89	ASP	-1	-0.797	-0.896	23.078	0.024	0.024	0.000	0.000	0.000	0.000
58	C	90	GLN	0	-0.014	0.000	24.917	0.002	0.002	0.000	0.000	0.000	0.000
59	C	91	GLU	-1	-0.967	-0.976	23.684	0.010	0.010	0.000	0.000	0.000	0.000
60	C	92	PHE	0	0.019	-0.009	20.414	0.001	0.001	0.000	0.000	0.000	0.000
61	C	93	LEU	0	0.021	0.004	23.591	0.003	0.003	0.000	0.000	0.000	0.000
62	C	94	LYS	1	0.880	0.966	25.953	-0.019	-0.019	0.000	0.000	0.000	0.000
63	C	95	VAL	0	-0.024	-0.014	24.961	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	96	ASP	-1	-0.813	-0.874	28.416	0.032	0.032	0.000	0.000	0.000	0.000
65	C	97	GLN	0	-0.003	-0.018	29.589	0.001	0.001	0.000	0.000	0.000	0.000
66	C	98	GLY	0	0.006	0.007	30.123	0.001	0.001	0.000	0.000	0.000	0.000
67	C	99	THR	0	0.000	-0.041	24.271	0.004	0.004	0.000	0.000	0.000	0.000
68	C	100	LEU	0	-0.016	-0.012	25.318	0.004	0.004	0.000	0.000	0.000	0.000
69	C	101	PHE	0	-0.031	-0.013	26.726	0.003	0.003	0.000	0.000	0.000	0.000
70	C	102	GLU	-1	-0.824	-0.921	21.937	0.071	0.071	0.000	0.000	0.000	0.000
71	C	103	LEU	0	-0.032	-0.010	20.760	0.006	0.006	0.000	0.000	0.000	0.000
72	C	104	ILE	0	-0.032	-0.014	22.439	0.007	0.007	0.000	0.000	0.000	0.000
73	C	105	LEU	0	-0.001	0.003	24.157	0.005	0.005	0.000	0.000	0.000	0.000
74	C	106	ALA	0	0.017	0.006	19.241	0.007	0.007	0.000	0.000	0.000	0.000
75	C	107	ALA	0	-0.061	-0.026	19.611	0.016	0.016	0.000	0.000	0.000	0.000
76	C	108	ASN	0	-0.008	-0.010	20.852	-0.001	-0.001	0.000	0.000	0.000	0.000
77	C	109	TYR	0	-0.032	-0.015	18.668	-0.002	-0.002	0.000	0.000	0.000	0.000
78	C	110	LEU	0	-0.056	-0.027	12.920	0.015	0.015	0.000	0.000	0.000	0.000
79	C	111	ASP	-1	-0.915	-0.965	17.656	0.105	0.105	0.000	0.000	0.000	0.000
80	C	112	ILE	0	0.051	0.025	16.575	0.020	0.020	0.000	0.000	0.000	0.000
81	C	113	LYS	1	0.945	0.974	19.031	-0.074	-0.074	0.000	0.000	0.000	0.000
82	C	114	GLY	0	-0.008	0.004	20.114	-0.012	-0.012	0.000	0.000	0.000	0.000
83	C	115	LEU	0	0.047	0.012	17.193	-0.008	-0.008	0.000	0.000	0.000	0.000
84	C	116	LEU	0	0.046	0.043	21.052	-0.008	-0.008	0.000	0.000	0.000	0.000
85	C	117	ASP	-1	-0.819	-0.888	23.480	0.032	0.032	0.000	0.000	0.000	0.000
86	C	118	VAL	0	-0.002	0.005	23.269	-0.006	-0.006	0.000	0.000	0.000	0.000
87	C	119	THR	0	0.004	0.001	24.005	-0.005	-0.005	0.000	0.000	0.000	0.000
88	C	120	CYS	0	-0.006	-0.001	26.574	-0.004	-0.004	0.000	0.000	0.000	0.000
89	C	121	LYS	1	0.786	0.865	27.461	-0.037	-0.037	0.000	0.000	0.000	0.000
90	C	122	THR	0	-0.035	-0.022	28.359	-0.004	-0.004	0.000	0.000	0.000	0.000
91	C	123	VAL	0	0.049	0.021	30.558	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	124	ALA	0	0.034	0.011	32.861	-0.002	-0.002	0.000	0.000	0.000	0.000
93	C	125	ASN	0	-0.066	-0.028	32.680	-0.003	-0.003	0.000	0.000	0.000	0.000
94	C	126	MET	0	-0.026	0.000	32.314	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	127	ILE	0	0.015	0.014	36.598	-0.001	-0.001	0.000	0.000	0.000	0.000
96	C	128	LYS	1	0.801	0.883	36.121	-0.021	-0.021	0.000	0.000	0.000	0.000
97	C	129	GLY	0	0.032	0.012	40.773	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	130	LYS	1	0.816	0.931	41.027	-0.017	-0.017	0.000	0.000	0.000	0.000
99	C	131	THR	0	0.006	-0.018	44.752	0.000	0.000	0.000	0.000	0.000	0.000
100	C	132	PRO	0	0.068	0.007	45.442	0.001	0.001	0.000	0.000	0.000	0.000
101	C	133	GLU	-1	-0.833	-0.906	45.327	0.015	0.015	0.000	0.000	0.000	0.000
102	C	134	GLU	-1	-0.855	-0.901	44.393	0.015	0.015	0.000	0.000	0.000	0.000
103	C	135	ILE	0	-0.006	0.009	39.966	0.001	0.001	0.000	0.000	0.000	0.000
104	C	136	ARG	1	0.801	0.879	41.051	-0.014	-0.014	0.000	0.000	0.000	0.000
105	C	137	LYS	1	0.954	0.973	42.151	-0.014	-0.014	0.000	0.000	0.000	0.000
106	C	138	THR	0	-0.091	-0.064	39.505	0.000	0.000	0.000	0.000	0.000	0.000
107	C	139	PHE	0	0.018	0.008	34.073	0.001	0.001	0.000	0.000	0.000	0.000
108	C	140	ASN	0	-0.054	-0.018	37.760	0.000	0.000	0.000	0.000	0.000	0.000
109	C	141	ILE	0	0.006	0.019	37.811	0.000	0.000	0.000	0.000	0.000	0.000
110	C	142	LYS	1	0.922	0.944	41.060	-0.018	-0.018	0.000	0.000	0.000	0.000
111	C	143	ASN	0	0.020	-0.001	44.123	0.001	0.001	0.000	0.000	0.000	0.000
112	C	144	ASP	-1	-0.964	-0.983	44.420	0.018	0.018	0.000	0.000	0.000	0.000
113	C	145	PHE	0	-0.022	0.006	46.151	0.000	0.000	0.000	0.000	0.000	0.000
114	C	146	THR	0	-0.097	-0.086	49.747	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	147	GLU	-1	-0.915	-0.969	53.269	0.010	0.010	0.000	0.000	0.000	0.000
116	C	148	GLU	-1	-0.966	-0.965	55.421	0.010	0.010	0.000	0.000	0.000	0.000
117	C	149	GLU	-1	-0.803	-0.872	50.774	0.013	0.013	0.000	0.000	0.000	0.000
118	C	150	GLU	-1	-0.766	-0.857	50.466	0.014	0.014	0.000	0.000	0.000	0.000
119	C	151	ALA	0	-0.003	-0.006	52.350	0.000	0.000	0.000	0.000	0.000	0.000
120	C	152	GLN	0	-0.072	-0.045	53.494	0.000	0.000	0.000	0.000	0.000	0.000
121	C	153	VAL	0	0.034	0.016	48.309	0.000	0.000	0.000	0.000	0.000	0.000
122	C	154	ARG	1	0.911	0.947	51.482	-0.010	-0.010	0.000	0.000	0.000	0.000
123	C	155	LYS	1	0.760	0.878	52.937	-0.011	-0.011	0.000	0.000	0.000	0.000
124	C	156	GLU	-1	-0.795	-0.882	51.457	0.012	0.012	0.000	0.000	0.000	0.000
125	C	157	ASN	0	-0.051	-0.038	48.086	0.000	0.000	0.000	0.000	0.000	0.000
126	C	158	GLN	0	0.056	0.041	51.002	0.000	0.000	0.000	0.000	0.000	0.000
127	C	159	TRP	0	-0.052	-0.030	53.308	0.000	0.000	0.000	0.000	0.000	0.000
128	C	160	CYS	0	-0.088	-0.037	48.865	0.000	0.000	0.000	0.000	0.000	0.000
129	C	161	GLU	-1	-0.956	-0.969	50.630	0.010	0.010	0.000	0.000	0.000	0.000
130	C	162	GLU	-1	-1.012	-1.001	52.445	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:3:SER)