FMO DATABASE

FMODB ID: 3J93L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-778346.119268
FMO2-HF: Nuclear repulsion	733799.180871
FMO2-HF: Total energy	-44546.938397
FMO2-MP2: Total energy	-44677.434688

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.
-29.079	-26.192	28.802	-12.18	-19.506	-0.09

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 : -0.096 / q_NPA : -0.052

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	-0.040	-0.015	3.629	-0.499	1.458	-0.011	-0.725	-1.220	0.001
4	A	4	LYS	1	0.822	0.900	4.890	-0.388	-0.357	-0.001	-0.006	-0.025	0.000
5	A	5	GLU	-1	-0.841	-0.922	8.545	0.704	0.704	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.020	-0.011	11.516	-0.098	-0.098	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.808	-0.883	13.764	0.244	0.244	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.852	0.911	15.312	-0.364	-0.364	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.773	-0.864	18.327	0.196	0.196	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.842	0.892	21.463	-0.198	-0.198	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.024	-0.015	20.238	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.755	0.861	18.467	-0.283	-0.283	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.041	-0.021	13.255	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.013	0.021	13.078	0.065	0.065	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.040	-0.017	8.329	-0.064	-0.064	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.764	-0.867	8.063	0.351	0.351	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.009	-0.033	2.690	-1.685	-2.224	4.049	-0.964	-2.546	0.004
18	A	18	VAL	0	0.031	0.024	3.859	-0.331	-0.030	0.000	-0.056	-0.245	0.000
19	A	19	PHE	0	0.026	-0.001	2.311	-5.402	-1.904	3.483	-2.285	-4.696	-0.021
20	A	20	GLY	0	0.057	0.031	3.201	1.043	1.399	0.014	-0.053	-0.317	0.000
21	A	21	ALA	0	0.007	-0.025	4.912	-0.934	-0.897	-0.001	-0.002	-0.035	0.000
22	A	22	GLU	-1	-0.867	-0.917	5.927	-1.116	-1.116	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.773	-0.887	1.794	-19.767	-23.550	16.721	-6.666	-6.271	-0.073
24	A	24	ILE	0	0.022	0.015	6.236	0.371	0.371	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.007	0.018	9.045	0.152	0.152	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.054	-0.049	8.439	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.015	-0.002	7.898	0.174	0.174	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.785	-0.882	9.863	-0.149	-0.149	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.900	-0.951	13.205	-0.347	-0.347	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.753	0.884	8.225	0.701	0.701	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.056	0.036	13.775	0.073	0.073	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.011	-0.007	15.473	0.051	0.051	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.924	0.959	14.203	0.451	0.451	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.009	0.008	16.771	0.029	0.029	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.054	0.023	18.723	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.037	-0.013	21.258	0.033	0.033	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.035	-0.011	19.906	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.826	0.914	20.560	0.103	0.103	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.003	0.016	24.750	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.916	-0.968	27.006	-0.075	-0.075	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.009	-0.002	28.117	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.027	0.000	31.380	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.003	-0.001	33.541	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.002	-0.006	29.925	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.953	0.974	31.680	0.078	0.078	0.000	0.000	0.000	0.000
46	A	46	LYS	1	1.020	1.014	29.456	0.063	0.063	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.035	0.030	25.964	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.830	0.910	25.707	0.118	0.118	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.019	0.016	25.056	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.006	0.003	24.145	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.918	0.936	15.769	0.388	0.388	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.023	-0.003	21.515	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.027	0.006	23.694	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.002	0.001	21.094	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.902	0.945	17.033	0.208	0.208	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.034	-0.001	22.018	0.013	0.013	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.858	0.921	25.724	0.069	0.069	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.026	0.010	21.057	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.029	0.033	23.629	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.926	-0.982	20.477	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.865	-0.921	19.498	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.046	-0.035	15.849	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.014	-0.010	15.217	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.820	-0.879	14.173	0.049	0.049	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.030	-0.018	14.398	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.075	-0.049	10.816	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.019	0.000	9.713	-0.095	-0.095	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.853	-0.908	9.712	0.141	0.141	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.036	-0.029	9.702	0.042	0.042	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.010	0.000	5.341	-0.179	-0.179	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.047	0.049	5.198	0.245	0.316	-0.001	0.000	-0.069	0.000
72	A	72	ASP	-1	-0.860	-0.916	7.288	0.193	0.193	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.067	-0.041	2.199	-0.458	-0.872	2.953	-0.554	-1.984	0.000
74	A	74	ILE	0	0.004	0.018	3.312	-1.053	-0.044	0.059	-0.460	-0.608	-0.003
75	A	75	PRO	0	0.011	0.013	4.991	0.005	0.071	-0.001	0.000	-0.065	0.000
76	A	76	ASP	-1	-0.798	-0.880	5.290	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.040	-0.039	2.935	-0.488	-0.191	1.538	-0.409	-1.425	0.002
78	A	78	LEU	0	-0.015	-0.010	5.876	-0.242	-0.242	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.785	0.895	8.795	-0.301	-0.301	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.921	-0.955	11.118	0.639	0.639	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.908	0.961	10.164	-1.021	-1.021	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.936	0.967	14.547	-0.230	-0.230	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.008	-0.001	12.615	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.039	-0.020	17.141	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.004	0.005	17.964	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.005	0.004	14.073	0.036	0.036	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.015	-0.002	10.010	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.016	-0.003	13.059	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.013	0.001	11.622	0.065	0.065	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.017	-0.019	13.863	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.965	-0.978	13.396	0.212	0.212	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.735	0.816	11.538	-0.057	-0.057	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.820	-0.912	11.249	0.070	0.070	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.005	0.004	10.880	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.842	0.921	12.605	-0.048	-0.048	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.877	-0.935	13.594	-0.137	-0.137	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.024	-0.008	15.641	0.024	0.024	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.007	-0.013	16.410	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.004	0.001	18.981	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.957	0.978	21.715	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.008	0.002	24.607	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.028	-0.011	27.720	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.008	-0.005	30.429	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.933	-0.957	33.899	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.048	-0.033	37.338	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.010	-0.012	40.480	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.954	-0.966	44.167	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.923	-0.965	46.469	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.082	-0.030	50.100	0.001	0.001	0.000	0.000	0.000	0.000

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