FMO DATABASE

FMODB ID: JQL69

Calculation Name: 2NSC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NSC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZF8

Base Structure: X-ray

Registration Date: 2023-09-21

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	109
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-776770.559052
FMO2-HF: Nuclear repulsion	732224.549235
FMO2-HF: Total energy	-44546.009817
FMO2-MP2: Total energy	-44676.480727

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:MET)

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

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.
-18.459	-19.407	32.162	-10.995	-20.218	-0.074

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : -0.017

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	VAL	0	-0.029	-0.007	3.548	-0.653	1.195	-0.012	-0.631	-1.205	0.002
4	A	4	LYS	1	0.968	0.985	4.754	0.093	0.131	-0.001	-0.006	-0.030	0.000
5	A	5	GLU	-1	-0.954	-0.987	8.494	0.325	0.325	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.035	-0.019	11.416	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.914	-0.965	13.858	0.047	0.047	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.942	0.981	15.931	-0.192	-0.192	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.866	-0.934	18.203	0.063	0.063	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.951	0.960	21.386	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.050	-0.033	20.342	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.887	0.960	18.258	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.027	-0.016	13.123	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.013	0.023	13.291	0.027	0.027	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.044	-0.024	8.313	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.892	-0.945	8.292	-0.227	-0.227	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.034	-0.054	2.613	-2.754	-1.792	2.273	-0.691	-2.543	0.001
18	A	18	VAL	0	0.047	0.031	4.206	-0.345	-0.054	-0.001	-0.049	-0.242	0.000
19	A	19	PHE	0	0.021	-0.005	1.955	-3.123	-4.193	8.938	-2.800	-5.069	-0.024
20	A	20	GLY	0	0.055	0.030	3.240	1.290	1.608	0.011	-0.053	-0.276	0.000
21	A	21	ALA	0	0.009	-0.024	4.941	-1.076	-1.036	-0.001	-0.002	-0.037	0.000
22	A	22	GLU	-1	-0.940	-0.969	6.056	-0.661	-0.661	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.775	-0.902	2.100	-11.166	-13.519	12.569	-4.582	-5.633	-0.055
24	A	24	ILE	0	0.004	0.010	6.267	0.134	0.134	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.018	0.024	8.959	0.102	0.102	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.004	-0.009	7.975	-0.136	-0.136	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.025	-0.005	8.017	0.140	0.140	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.844	-0.938	9.964	-0.216	-0.216	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.911	-0.964	13.286	-0.286	-0.286	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.850	0.930	8.278	0.921	0.921	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.070	0.046	13.897	0.069	0.069	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.017	-0.014	15.600	0.057	0.057	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.909	0.955	14.454	0.367	0.367	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.006	0.004	16.947	0.036	0.036	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.040	0.015	18.909	0.031	0.031	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.023	-0.014	21.406	0.036	0.036	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.055	-0.027	19.745	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.864	0.943	20.726	0.165	0.165	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.008	0.020	24.659	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.927	-0.973	27.154	-0.082	-0.082	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.012	-0.002	28.518	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.029	0.004	31.491	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.002	0.000	33.631	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.008	-0.006	30.081	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.948	0.972	31.670	0.072	0.072	0.000	0.000	0.000	0.000
46	A	46	LYS	1	1.035	1.017	29.444	0.079	0.079	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.036	0.029	26.144	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.828	0.912	25.878	0.097	0.097	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.016	0.017	25.236	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.010	0.010	24.256	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	LYS	1	1.018	1.002	16.115	0.307	0.307	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.019	-0.002	21.576	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.031	0.004	23.711	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.009	0.004	21.203	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.920	0.961	17.108	0.266	0.266	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.022	0.005	22.019	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.848	0.918	25.711	0.103	0.103	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.024	0.006	20.781	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.032	0.037	23.666	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.929	-0.984	20.639	-0.162	-0.162	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.909	-0.946	19.378	-0.175	-0.175	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.077	-0.047	15.845	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.039	0.008	15.250	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.842	-0.898	13.925	-0.337	-0.337	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.022	0.005	14.021	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.050	-0.034	10.737	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.018	-0.002	9.272	-0.175	-0.175	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.878	-0.929	9.196	-0.391	-0.391	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.041	-0.038	9.851	0.016	0.016	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.032	-0.007	5.165	-0.104	-0.104	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.046	0.052	4.877	-0.257	-0.170	-0.001	-0.001	-0.085	0.000
72	A	72	ASP	-1	-0.944	-0.959	6.553	-0.176	-0.176	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.077	-0.046	1.996	0.742	-1.058	5.288	-1.051	-2.437	0.001
74	A	74	ILE	0	0.005	0.019	3.185	-0.606	0.447	0.149	-0.403	-0.799	-0.005
75	A	75	PRO	0	0.007	0.023	4.392	0.621	0.714	-0.001	0.000	-0.092	0.000
76	A	76	ASP	-1	-0.905	-0.952	5.626	0.696	0.696	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.035	-0.037	2.752	-0.189	-0.644	2.951	-0.726	-1.770	0.006
78	A	78	LEU	0	-0.015	-0.009	6.080	-0.335	-0.335	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.893	0.965	9.264	-0.728	-0.728	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.934	-0.959	10.943	0.720	0.720	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.925	0.964	9.779	-0.869	-0.869	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.935	0.965	14.434	-0.192	-0.192	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.010	0.000	12.343	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.037	-0.016	16.871	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.001	-0.003	17.219	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.005	0.004	13.467	0.036	0.036	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.025	0.002	9.446	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.017	-0.003	12.200	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.021	0.003	10.065	0.022	0.022	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.030	-0.028	12.518	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.952	-0.970	12.721	-0.149	-0.149	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.758	0.849	10.609	0.286	0.286	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.931	-0.967	11.255	-0.190	-0.190	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.024	0.016	11.176	-0.122	-0.122	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.919	0.965	12.608	0.258	0.258	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.886	-0.938	13.603	-0.240	-0.240	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.035	-0.017	15.655	0.029	0.029	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.004	-0.011	16.428	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.000	-0.006	18.996	0.018	0.018	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.956	0.981	21.730	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.012	0.003	24.619	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.031	-0.014	27.733	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.010	-0.004	30.439	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.941	-0.964	33.910	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.040	-0.028	37.347	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.012	-0.013	40.491	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.959	-0.971	44.177	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.943	-0.976	46.480	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.055	-0.014	50.111	0.000	0.000	0.000	0.000	0.000	0.000

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