FMO DATABASE

FMODB ID: 5236Z

Calculation Name: 3NWH-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NWH

Chain ID: C

ChEMBL ID:

UniProt ID: Q10589

Base Structure: X-ray

Registration Date: 2023-06-21

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	104
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-474572.138751
FMO2-HF: Nuclear repulsion	432853.657299
FMO2-HF: Total energy	-41718.481453
FMO2-MP2: Total energy	-41836.224186

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:48:ALA)

Summations of interaction energy for fragment #1(C:48:ALA)

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.
-7.179	-3.183	1.725	-2.171	-3.549	0.002

Interaction energy analysis for fragmet #1(C:48:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.020

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	50	SER	0	0.020	-0.010	3.283	-3.605	-1.507	0.064	-0.978	-1.183	0.005
4	C	51	GLU	-1	-0.929	-0.954	2.152	-5.095	-3.408	1.661	-1.138	-2.210	-0.003
5	C	52	ALA	0	0.062	0.045	4.266	0.768	0.979	0.000	-0.055	-0.156	0.000
6	C	53	CYS	0	-0.041	-0.010	6.317	0.455	0.455	0.000	0.000	0.000	0.000
7	C	54	ARG	1	0.955	0.987	6.899	0.508	0.508	0.000	0.000	0.000	0.000
8	C	55	ASP	-1	-0.883	-0.952	8.073	-0.819	-0.819	0.000	0.000	0.000	0.000
9	C	56	GLY	0	-0.023	-0.013	9.729	0.137	0.137	0.000	0.000	0.000	0.000
10	C	57	LEU	0	-0.038	-0.031	11.603	0.088	0.088	0.000	0.000	0.000	0.000
11	C	58	ARG	1	0.895	0.922	12.651	0.398	0.398	0.000	0.000	0.000	0.000
12	C	59	ALA	0	0.041	0.031	14.151	0.045	0.045	0.000	0.000	0.000	0.000
13	C	60	VAL	0	0.016	0.015	16.039	0.041	0.041	0.000	0.000	0.000	0.000
14	C	61	MET	0	-0.037	-0.027	17.352	0.037	0.037	0.000	0.000	0.000	0.000
15	C	62	GLU	-1	-0.818	-0.881	18.571	-0.185	-0.185	0.000	0.000	0.000	0.000
16	C	63	CYS	0	-0.037	-0.017	19.878	0.016	0.016	0.000	0.000	0.000	0.000
17	C	64	ARG	1	0.938	0.958	21.854	0.072	0.072	0.000	0.000	0.000	0.000
18	C	65	ASN	0	-0.011	-0.003	22.967	0.023	0.023	0.000	0.000	0.000	0.000
19	C	66	VAL	0	0.060	0.035	24.391	0.009	0.009	0.000	0.000	0.000	0.000
20	C	67	THR	0	-0.106	-0.064	26.270	0.010	0.010	0.000	0.000	0.000	0.000
21	C	68	HIS	0	-0.036	-0.020	26.338	0.006	0.006	0.000	0.000	0.000	0.000
22	C	69	LEU	0	0.057	0.032	29.286	0.005	0.005	0.000	0.000	0.000	0.000
23	C	70	LEU	0	-0.004	0.001	29.548	0.004	0.004	0.000	0.000	0.000	0.000
24	C	71	GLN	0	0.014	0.001	32.473	0.005	0.005	0.000	0.000	0.000	0.000
25	C	72	GLN	0	-0.021	-0.002	32.551	0.001	0.001	0.000	0.000	0.000	0.000
26	C	73	GLU	-1	-0.889	-0.944	34.829	-0.061	-0.061	0.000	0.000	0.000	0.000
27	C	74	LEU	0	-0.052	-0.029	35.451	0.003	0.003	0.000	0.000	0.000	0.000
28	C	75	THR	0	-0.034	-0.006	38.443	0.004	0.004	0.000	0.000	0.000	0.000
29	C	76	GLU	-1	-0.780	-0.876	39.746	-0.039	-0.039	0.000	0.000	0.000	0.000
30	C	77	ALA	0	-0.003	0.001	40.980	0.002	0.002	0.000	0.000	0.000	0.000
31	C	78	GLN	0	-0.075	-0.045	42.569	0.002	0.002	0.000	0.000	0.000	0.000
32	C	79	LYS	1	0.827	0.883	42.591	0.041	0.041	0.000	0.000	0.000	0.000
33	C	80	GLY	0	0.028	0.021	45.559	0.002	0.002	0.000	0.000	0.000	0.000
34	C	81	PHE	0	-0.037	-0.035	44.545	0.001	0.001	0.000	0.000	0.000	0.000
35	C	82	GLN	0	0.018	0.025	47.974	0.001	0.001	0.000	0.000	0.000	0.000
36	C	83	ASP	-1	-0.872	-0.927	50.400	-0.029	-0.029	0.000	0.000	0.000	0.000
37	C	84	VAL	0	-0.091	-0.047	51.051	0.001	0.001	0.000	0.000	0.000	0.000
38	C	85	GLU	-1	-0.935	-0.970	52.997	-0.023	-0.023	0.000	0.000	0.000	0.000
39	C	86	ALA	0	0.013	0.013	54.894	0.001	0.001	0.000	0.000	0.000	0.000
40	C	87	GLN	0	-0.023	-0.024	54.779	0.001	0.001	0.000	0.000	0.000	0.000
41	C	88	ALA	0	0.000	0.002	57.450	0.001	0.001	0.000	0.000	0.000	0.000
42	C	89	ALA	0	0.044	0.021	59.045	0.001	0.001	0.000	0.000	0.000	0.000
43	C	90	THR	0	-0.008	-0.010	60.912	0.001	0.001	0.000	0.000	0.000	0.000
44	C	91	CYS	0	-0.040	-0.012	62.045	0.001	0.001	0.000	0.000	0.000	0.000
45	C	92	ASN	0	-0.037	-0.020	63.011	0.001	0.001	0.000	0.000	0.000	0.000
46	C	93	HIS	0	0.025	0.013	64.797	0.001	0.001	0.000	0.000	0.000	0.000
47	C	94	THR	0	-0.048	-0.033	66.520	0.001	0.001	0.000	0.000	0.000	0.000
48	C	95	VAL	0	-0.007	-0.004	66.696	0.000	0.000	0.000	0.000	0.000	0.000
49	C	96	MET	0	0.014	0.004	68.742	0.000	0.000	0.000	0.000	0.000	0.000
50	C	97	ALA	0	0.011	0.012	71.211	0.001	0.001	0.000	0.000	0.000	0.000
51	C	98	LEU	0	-0.002	-0.001	71.351	0.001	0.001	0.000	0.000	0.000	0.000
52	C	99	MET	0	-0.024	-0.020	70.453	0.000	0.000	0.000	0.000	0.000	0.000
53	C	100	ALA	0	0.040	0.039	75.262	0.000	0.000	0.000	0.000	0.000	0.000
54	C	101	SER	0	-0.009	0.000	77.215	0.000	0.000	0.000	0.000	0.000	0.000
55	C	102	LEU	0	-0.011	0.007	77.319	0.000	0.000	0.000	0.000	0.000	0.000
56	C	103	ASP	-1	-0.852	-0.935	79.660	-0.013	-0.013	0.000	0.000	0.000	0.000
57	C	104	ALA	0	-0.022	-0.024	81.364	0.000	0.000	0.000	0.000	0.000	0.000
58	C	105	GLU	-1	-0.941	-0.964	82.801	-0.012	-0.012	0.000	0.000	0.000	0.000
59	C	106	LYS	1	0.888	0.936	80.736	0.014	0.014	0.000	0.000	0.000	0.000
60	C	107	ALA	0	0.028	0.023	85.702	0.000	0.000	0.000	0.000	0.000	0.000
61	C	108	GLN	0	-0.088	-0.050	86.938	0.001	0.001	0.000	0.000	0.000	0.000
62	C	109	GLY	0	0.015	0.016	88.665	0.000	0.000	0.000	0.000	0.000	0.000
63	C	110	GLN	0	-0.070	-0.035	89.570	0.000	0.000	0.000	0.000	0.000	0.000
64	C	111	LYS	1	0.855	0.910	91.286	0.009	0.009	0.000	0.000	0.000	0.000
65	C	112	LYS	1	0.870	0.917	90.793	0.010	0.010	0.000	0.000	0.000	0.000
66	C	113	VAL	0	0.007	0.008	93.547	0.000	0.000	0.000	0.000	0.000	0.000
67	C	114	GLU	-1	-0.865	-0.917	95.300	-0.009	-0.009	0.000	0.000	0.000	0.000
68	C	115	GLU	-1	-0.824	-0.902	97.637	-0.008	-0.008	0.000	0.000	0.000	0.000
69	C	116	LEU	0	0.010	0.007	98.221	0.000	0.000	0.000	0.000	0.000	0.000
70	C	117	GLU	-1	-0.928	-0.961	98.390	-0.009	-0.009	0.000	0.000	0.000	0.000
71	C	118	GLY	0	0.016	0.015	101.673	0.000	0.000	0.000	0.000	0.000	0.000
72	C	119	GLU	-1	-0.967	-0.997	103.642	-0.008	-0.008	0.000	0.000	0.000	0.000
73	C	120	ILE	0	-0.022	-0.020	103.459	0.000	0.000	0.000	0.000	0.000	0.000
74	C	121	THR	0	-0.009	0.009	105.228	0.000	0.000	0.000	0.000	0.000	0.000
75	C	122	THR	0	-0.031	-0.021	107.821	0.000	0.000	0.000	0.000	0.000	0.000
76	C	123	LEU	0	-0.020	-0.001	108.214	0.000	0.000	0.000	0.000	0.000	0.000
77	C	124	ASN	0	-0.029	-0.020	108.749	0.000	0.000	0.000	0.000	0.000	0.000
78	C	125	HIS	0	-0.032	-0.013	111.239	0.000	0.000	0.000	0.000	0.000	0.000
79	C	126	LYS	1	1.004	1.007	112.809	0.007	0.007	0.000	0.000	0.000	0.000
80	C	127	LEU	0	-0.026	-0.009	114.081	0.000	0.000	0.000	0.000	0.000	0.000
81	C	128	GLN	0	0.005	0.001	114.373	0.000	0.000	0.000	0.000	0.000	0.000
82	C	129	ASP	-1	-0.850	-0.931	118.071	-0.006	-0.006	0.000	0.000	0.000	0.000
83	C	130	ALA	0	-0.037	-0.005	119.808	0.000	0.000	0.000	0.000	0.000	0.000
84	C	131	SER	0	-0.033	-0.043	119.456	0.000	0.000	0.000	0.000	0.000	0.000
85	C	132	ALA	0	-0.048	-0.016	122.094	0.000	0.000	0.000	0.000	0.000	0.000
86	C	133	GLU	-1	-0.798	-0.881	123.943	-0.005	-0.005	0.000	0.000	0.000	0.000
87	C	134	VAL	0	-0.033	-0.014	124.777	0.000	0.000	0.000	0.000	0.000	0.000
88	C	135	GLU	-1	-0.858	-0.915	125.944	-0.006	-0.006	0.000	0.000	0.000	0.000
89	C	136	ARG	1	0.769	0.858	128.235	0.005	0.005	0.000	0.000	0.000	0.000
90	C	137	LEU	0	0.031	0.014	129.391	0.000	0.000	0.000	0.000	0.000	0.000
91	C	138	ARG	1	0.899	0.941	125.879	0.006	0.006	0.000	0.000	0.000	0.000
92	C	139	ARG	1	0.897	0.949	128.556	0.006	0.006	0.000	0.000	0.000	0.000
93	C	140	GLU	-1	-0.870	-0.932	134.270	-0.005	-0.005	0.000	0.000	0.000	0.000
94	C	141	ASN	0	-0.052	-0.026	135.154	0.000	0.000	0.000	0.000	0.000	0.000
95	C	142	GLN	0	0.040	0.023	135.833	0.000	0.000	0.000	0.000	0.000	0.000
96	C	143	VAL	0	0.022	0.017	138.253	0.000	0.000	0.000	0.000	0.000	0.000
97	C	144	LEU	0	-0.030	-0.024	139.497	0.000	0.000	0.000	0.000	0.000	0.000
98	C	145	SER	0	-0.074	-0.046	140.435	0.000	0.000	0.000	0.000	0.000	0.000
99	C	146	VAL	0	0.031	0.017	142.066	0.000	0.000	0.000	0.000	0.000	0.000
100	C	147	ARG	1	0.945	0.977	143.324	0.004	0.004	0.000	0.000	0.000	0.000
101	C	148	ILE	0	-0.068	-0.036	144.121	0.000	0.000	0.000	0.000	0.000	0.000
102	C	149	ALA	0	-0.041	-0.011	146.030	0.000	0.000	0.000	0.000	0.000	0.000
103	C	150	ASP	-1	-0.931	-0.960	147.998	-0.004	-0.004	0.000	0.000	0.000	0.000
104	C	151	LYS	1	0.921	0.970	150.493	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:48:ALA)