FMO DATABASE

FMODB ID: 493ZN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-474000.052189
FMO2-HF: Nuclear repulsion	432282.732813
FMO2-HF: Total energy	-41717.319376
FMO2-MP2: Total energy	-41835.127443

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.
-6.632	-3.092	0.766	-1.667	-2.64	0.007

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 : 0.030 / q_NPA : 0.018

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	0.017	-0.012	3.451	-2.774	-0.593	0.068	-1.054	-1.196	0.006
4	C	51	GLU	-1	-0.914	-0.945	2.480	-2.048	-0.863	0.699	-0.571	-1.313	0.001
5	C	52	ALA	0	0.057	0.043	4.257	-0.563	-0.389	-0.001	-0.042	-0.131	0.000
6	C	53	CYS	0	-0.029	-0.007	6.292	0.048	0.048	0.000	0.000	0.000	0.000
7	C	54	ARG	1	0.949	0.987	7.357	-0.955	-0.955	0.000	0.000	0.000	0.000
8	C	55	ASP	-1	-0.877	-0.948	8.046	0.030	0.030	0.000	0.000	0.000	0.000
9	C	56	GLY	0	-0.017	-0.015	9.711	-0.065	-0.065	0.000	0.000	0.000	0.000
10	C	57	LEU	0	-0.032	-0.029	11.622	-0.025	-0.025	0.000	0.000	0.000	0.000
11	C	58	ARG	1	0.965	0.979	12.770	-0.186	-0.186	0.000	0.000	0.000	0.000
12	C	59	ALA	0	0.027	0.025	14.139	-0.028	-0.028	0.000	0.000	0.000	0.000
13	C	60	VAL	0	0.022	0.014	16.019	-0.015	-0.015	0.000	0.000	0.000	0.000
14	C	61	MET	0	-0.034	-0.022	17.460	-0.017	-0.017	0.000	0.000	0.000	0.000
15	C	62	GLU	-1	-0.902	-0.949	18.552	0.092	0.092	0.000	0.000	0.000	0.000
16	C	63	CYS	0	-0.023	-0.016	19.873	-0.018	-0.018	0.000	0.000	0.000	0.000
17	C	64	ARG	1	0.933	0.960	21.932	-0.122	-0.122	0.000	0.000	0.000	0.000
18	C	65	ASN	0	-0.010	-0.002	22.873	-0.002	-0.002	0.000	0.000	0.000	0.000
19	C	66	VAL	0	0.054	0.029	24.422	-0.006	-0.006	0.000	0.000	0.000	0.000
20	C	67	THR	0	-0.110	-0.048	26.235	-0.007	-0.007	0.000	0.000	0.000	0.000
21	C	68	HIS	0	-0.019	-0.018	26.465	-0.003	-0.003	0.000	0.000	0.000	0.000
22	C	69	LEU	0	0.050	0.027	29.316	-0.003	-0.003	0.000	0.000	0.000	0.000
23	C	70	LEU	0	-0.002	0.001	29.677	-0.004	-0.004	0.000	0.000	0.000	0.000
24	C	71	GLN	0	-0.002	-0.004	32.177	-0.006	-0.006	0.000	0.000	0.000	0.000
25	C	72	GLN	0	-0.040	-0.017	32.902	0.002	0.002	0.000	0.000	0.000	0.000
26	C	73	GLU	-1	-0.866	-0.935	34.711	0.025	0.025	0.000	0.000	0.000	0.000
27	C	74	LEU	0	-0.052	-0.028	35.717	-0.003	-0.003	0.000	0.000	0.000	0.000
28	C	75	THR	0	-0.030	0.000	38.426	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	76	GLU	-1	-0.876	-0.943	39.847	0.026	0.026	0.000	0.000	0.000	0.000
30	C	77	ALA	0	-0.016	-0.004	40.972	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	78	GLN	0	-0.060	-0.030	42.553	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	79	LYS	1	0.914	0.948	43.198	-0.029	-0.029	0.000	0.000	0.000	0.000
33	C	80	GLY	0	0.033	0.027	45.543	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	81	PHE	0	-0.026	-0.031	44.901	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	82	GLN	0	0.001	0.004	48.333	0.000	0.000	0.000	0.000	0.000	0.000
36	C	83	ASP	-1	-0.877	-0.925	50.384	0.016	0.016	0.000	0.000	0.000	0.000
37	C	84	VAL	0	-0.059	-0.032	51.317	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	85	GLU	-1	-0.932	-0.975	52.982	0.013	0.013	0.000	0.000	0.000	0.000
39	C	86	ALA	0	-0.009	0.009	54.877	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	87	GLN	0	-0.032	-0.029	54.935	0.000	0.000	0.000	0.000	0.000	0.000
41	C	88	ALA	0	0.002	0.001	57.461	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	89	ALA	0	0.037	0.024	59.030	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	90	THR	0	-0.003	-0.012	60.949	0.000	0.000	0.000	0.000	0.000	0.000
44	C	91	CYS	0	-0.061	-0.021	61.901	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	92	ASN	0	-0.016	-0.016	62.934	0.000	0.000	0.000	0.000	0.000	0.000
46	C	93	HIS	0	0.040	0.020	64.779	0.000	0.000	0.000	0.000	0.000	0.000
47	C	94	THR	0	-0.052	-0.030	66.779	0.000	0.000	0.000	0.000	0.000	0.000
48	C	95	VAL	0	-0.014	-0.006	66.547	0.000	0.000	0.000	0.000	0.000	0.000
49	C	96	MET	0	0.009	0.002	68.711	0.000	0.000	0.000	0.000	0.000	0.000
50	C	97	ALA	0	0.001	0.009	71.193	0.000	0.000	0.000	0.000	0.000	0.000
51	C	98	LEU	0	-0.002	-0.006	71.431	0.000	0.000	0.000	0.000	0.000	0.000
52	C	99	MET	0	-0.030	-0.018	70.469	0.000	0.000	0.000	0.000	0.000	0.000
53	C	100	ALA	0	0.054	0.046	75.265	0.000	0.000	0.000	0.000	0.000	0.000
54	C	101	SER	0	0.007	0.006	77.372	0.000	0.000	0.000	0.000	0.000	0.000
55	C	102	LEU	0	-0.007	0.011	77.239	0.000	0.000	0.000	0.000	0.000	0.000
56	C	103	ASP	-1	-0.886	-0.944	79.634	0.004	0.004	0.000	0.000	0.000	0.000
57	C	104	ALA	0	-0.041	-0.034	81.350	0.000	0.000	0.000	0.000	0.000	0.000
58	C	105	GLU	-1	-0.949	-0.979	82.783	0.004	0.004	0.000	0.000	0.000	0.000
59	C	106	LYS	1	0.874	0.921	81.712	-0.004	-0.004	0.000	0.000	0.000	0.000
60	C	107	ALA	0	0.036	0.032	85.680	0.000	0.000	0.000	0.000	0.000	0.000
61	C	108	GLN	0	-0.074	-0.036	85.855	0.000	0.000	0.000	0.000	0.000	0.000
62	C	109	GLY	0	0.025	0.025	88.638	0.000	0.000	0.000	0.000	0.000	0.000
63	C	110	GLN	0	-0.013	-0.005	89.525	0.000	0.000	0.000	0.000	0.000	0.000
64	C	111	LYS	1	0.996	0.999	91.267	-0.004	-0.004	0.000	0.000	0.000	0.000
65	C	112	LYS	1	0.902	0.931	90.927	-0.004	-0.004	0.000	0.000	0.000	0.000
66	C	113	VAL	0	0.044	0.022	93.955	0.000	0.000	0.000	0.000	0.000	0.000
67	C	114	GLU	-1	-0.939	-0.959	95.722	0.003	0.003	0.000	0.000	0.000	0.000
68	C	115	GLU	-1	-0.970	-0.985	97.618	0.004	0.004	0.000	0.000	0.000	0.000
69	C	116	LEU	0	0.011	-0.001	98.546	0.000	0.000	0.000	0.000	0.000	0.000
70	C	117	GLU	-1	-0.943	-0.968	98.645	0.002	0.002	0.000	0.000	0.000	0.000
71	C	118	GLY	0	0.006	0.008	101.654	0.000	0.000	0.000	0.000	0.000	0.000
72	C	119	GLU	-1	-0.960	-0.989	103.686	0.003	0.003	0.000	0.000	0.000	0.000
73	C	120	ILE	0	-0.041	-0.018	103.257	0.000	0.000	0.000	0.000	0.000	0.000
74	C	121	THR	0	-0.022	-0.006	105.292	0.000	0.000	0.000	0.000	0.000	0.000
75	C	122	THR	0	-0.011	-0.020	107.802	0.000	0.000	0.000	0.000	0.000	0.000
76	C	123	LEU	0	-0.038	-0.011	108.080	0.000	0.000	0.000	0.000	0.000	0.000
77	C	124	ASN	0	0.019	0.004	108.468	0.000	0.000	0.000	0.000	0.000	0.000
78	C	125	HIS	0	-0.037	-0.012	110.954	0.000	0.000	0.000	0.000	0.000	0.000
79	C	126	LYS	1	0.985	0.997	113.320	-0.002	-0.002	0.000	0.000	0.000	0.000
80	C	127	LEU	0	-0.034	-0.008	114.382	0.000	0.000	0.000	0.000	0.000	0.000
81	C	128	GLN	0	0.016	-0.009	113.801	0.000	0.000	0.000	0.000	0.000	0.000
82	C	129	ASP	-1	-0.851	-0.927	118.053	0.002	0.002	0.000	0.000	0.000	0.000
83	C	130	ALA	0	-0.038	-0.010	119.788	0.000	0.000	0.000	0.000	0.000	0.000
84	C	131	SER	0	-0.020	-0.026	119.686	0.000	0.000	0.000	0.000	0.000	0.000
85	C	132	ALA	0	-0.041	-0.005	122.074	0.000	0.000	0.000	0.000	0.000	0.000
86	C	133	GLU	-1	-0.863	-0.954	123.924	0.002	0.002	0.000	0.000	0.000	0.000
87	C	134	VAL	0	-0.037	-0.019	124.654	0.000	0.000	0.000	0.000	0.000	0.000
88	C	135	GLU	-1	-0.894	-0.953	125.769	0.001	0.001	0.000	0.000	0.000	0.000
89	C	136	ARG	1	0.820	0.936	128.217	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	137	LEU	0	0.022	0.006	129.262	0.000	0.000	0.000	0.000	0.000	0.000
91	C	138	ARG	1	0.953	0.974	126.641	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	139	ARG	1	0.946	0.984	128.928	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	140	GLU	-1	-0.917	-0.962	134.252	0.001	0.001	0.000	0.000	0.000	0.000
94	C	141	ASN	0	-0.046	-0.024	135.132	0.000	0.000	0.000	0.000	0.000	0.000
95	C	142	GLN	0	0.028	0.019	136.037	0.000	0.000	0.000	0.000	0.000	0.000
96	C	143	VAL	0	0.023	0.007	138.235	0.000	0.000	0.000	0.000	0.000	0.000
97	C	144	LEU	0	-0.028	-0.021	140.157	0.000	0.000	0.000	0.000	0.000	0.000
98	C	145	SER	0	-0.076	-0.040	140.337	0.000	0.000	0.000	0.000	0.000	0.000
99	C	146	VAL	0	0.058	0.027	142.365	0.000	0.000	0.000	0.000	0.000	0.000
100	C	147	ARG	1	0.946	0.976	143.845	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	148	ILE	0	-0.056	-0.032	144.549	0.000	0.000	0.000	0.000	0.000	0.000
102	C	149	ALA	0	-0.044	-0.010	146.013	0.000	0.000	0.000	0.000	0.000	0.000
103	C	150	ASP	-1	-0.942	-0.961	147.981	0.001	0.001	0.000	0.000	0.000	0.000
104	C	151	LYS	1	0.898	0.959	150.475	-0.001	-0.001	0.000	0.000	0.000	0.000

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