FMO DATABASE

FMODB ID: 2NL6R

Calculation Name: 2HUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HUJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q92AB8

Base Structure: X-ray

Registration Date: 2023-09-22

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	125
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1177033.112324
FMO2-HF: Nuclear repulsion	1123838.789402
FMO2-HF: Total energy	-53194.322922
FMO2-MP2: Total energy	-53349.213698

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:-4:LEU)

Summations of interaction energy for fragment #1(A:-4:LEU)

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.
-14.992	-6.018	2.763	-4.621	-7.115	-0.015

Interaction energy analysis for fragmet #1(A:-4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.006

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

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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	-2	PHE	0	0.049	0.008	3.737	-3.405	-1.449	0.007	-0.854	-1.109	0.004
4	A	-1	GLN	0	0.003	0.011	2.291	-6.602	-3.533	2.355	-1.953	-3.471	-0.011
5	A	0	GLY	0	0.024	0.015	3.471	-0.788	-0.076	0.009	-0.322	-0.400	0.001
6	A	1	MET	0	0.001	0.003	4.673	-0.076	0.062	-0.001	-0.014	-0.122	0.000
7	A	2	GLU	-1	-0.871	-0.935	7.359	0.344	0.344	0.000	0.000	0.000	0.000
8	A	3	LEU	0	0.003	0.003	6.890	-0.098	-0.098	0.000	0.000	0.000	0.000
9	A	4	LEU	0	-0.014	0.005	8.622	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	5	ILE	0	0.061	0.031	10.631	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	6	ARG	1	0.827	0.908	11.320	-0.135	-0.135	0.000	0.000	0.000	0.000
12	A	7	THR	0	-0.056	-0.041	11.568	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	8	GLU	-1	-0.924	-0.970	14.167	0.066	0.066	0.000	0.000	0.000	0.000
14	A	9	GLN	0	-0.021	-0.001	16.385	0.015	0.015	0.000	0.000	0.000	0.000
15	A	10	LEU	0	0.034	0.010	17.022	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	11	LEU	0	-0.042	-0.033	17.437	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	12	LEU	0	0.003	0.009	20.242	0.003	0.003	0.000	0.000	0.000	0.000
18	A	13	GLN	0	-0.016	-0.014	21.835	0.009	0.009	0.000	0.000	0.000	0.000
19	A	14	ASN	0	-0.028	-0.025	22.713	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	15	GLU	-1	-0.850	-0.923	24.364	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	16	LYS	1	0.938	0.986	25.354	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	17	ASN	0	-0.007	-0.002	26.503	0.009	0.009	0.000	0.000	0.000	0.000
23	A	18	TRP	0	0.020	0.000	28.949	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	19	GLU	-1	-0.882	-0.953	30.542	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	20	LEU	0	-0.053	-0.002	32.146	0.002	0.002	0.000	0.000	0.000	0.000
26	A	21	TYR	0	0.006	-0.010	33.459	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	22	LEU	0	-0.029	-0.014	34.294	0.000	0.000	0.000	0.000	0.000	0.000
28	A	23	SER	0	0.006	0.011	36.581	0.002	0.002	0.000	0.000	0.000	0.000
29	A	24	ASN	0	-0.032	-0.031	37.414	0.004	0.004	0.000	0.000	0.000	0.000
30	A	25	ARG	1	0.862	0.931	39.342	0.024	0.024	0.000	0.000	0.000	0.000
31	A	26	GLU	-1	-1.032	-0.996	40.413	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	27	GLU	-1	-0.969	-0.991	42.660	0.003	0.003	0.000	0.000	0.000	0.000
33	A	28	GLU	-1	-0.908	-0.948	41.876	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	29	LYS	1	0.887	0.944	38.721	0.002	0.002	0.000	0.000	0.000	0.000
35	A	30	PRO	0	-0.022	-0.003	42.376	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	31	PHE	0	-0.021	-0.021	38.896	0.001	0.001	0.000	0.000	0.000	0.000
37	A	32	ASP	-1	-0.829	-0.912	40.441	0.004	0.004	0.000	0.000	0.000	0.000
38	A	33	PHE	0	0.002	-0.014	35.903	0.001	0.001	0.000	0.000	0.000	0.000
39	A	34	TYR	0	0.002	-0.012	36.851	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	35	LYS	1	0.817	0.901	36.681	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	36	ASP	-1	-0.793	-0.886	36.060	0.014	0.014	0.000	0.000	0.000	0.000
42	A	37	MET	0	-0.015	0.006	34.225	0.000	0.000	0.000	0.000	0.000	0.000
43	A	38	LYS	1	0.839	0.906	31.760	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	39	PRO	0	0.015	0.009	30.924	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	40	PHE	0	0.005	0.020	29.247	0.003	0.003	0.000	0.000	0.000	0.000
46	A	41	VAL	0	0.000	-0.016	28.077	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	42	ASP	-1	-0.851	-0.915	26.918	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	43	GLU	-1	-0.832	-0.895	23.350	0.044	0.044	0.000	0.000	0.000	0.000
49	A	44	ALA	0	-0.004	-0.006	23.219	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	45	LYS	1	0.852	0.926	22.313	0.060	0.060	0.000	0.000	0.000	0.000
51	A	46	ARG	1	0.863	0.927	19.192	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	47	CYS	0	-0.032	-0.007	18.757	0.001	0.001	0.000	0.000	0.000	0.000
53	A	48	ALA	0	-0.034	-0.025	17.422	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	49	ASP	-1	-0.894	-0.959	17.049	-0.111	-0.111	0.000	0.000	0.000	0.000
55	A	50	ASP	-1	-0.867	-0.929	15.161	0.016	0.016	0.000	0.000	0.000	0.000
56	A	51	PHE	0	-0.043	-0.032	12.628	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	52	LEU	0	-0.019	-0.032	12.128	-0.086	-0.086	0.000	0.000	0.000	0.000
58	A	53	GLU	-1	-0.918	-0.948	12.192	-0.087	-0.087	0.000	0.000	0.000	0.000
59	A	54	LEU	0	-0.012	-0.003	7.695	-0.077	-0.077	0.000	0.000	0.000	0.000
60	A	55	ALA	0	0.003	0.002	8.051	-0.238	-0.238	0.000	0.000	0.000	0.000
61	A	56	ILE	0	-0.032	-0.017	9.901	-0.092	-0.092	0.000	0.000	0.000	0.000
62	A	57	PRO	0	0.021	0.002	7.713	-0.073	-0.073	0.000	0.000	0.000	0.000
63	A	58	TRP	0	0.039	0.027	3.857	-0.212	-0.032	0.000	-0.025	-0.155	0.000
64	A	59	VAL	0	-0.030	-0.005	6.471	-0.081	-0.081	0.000	0.000	0.000	0.000
65	A	60	ASN	0	-0.045	-0.054	9.400	0.074	0.074	0.000	0.000	0.000	0.000
66	A	61	THR	0	-0.073	-0.030	5.710	-0.119	-0.119	0.000	0.000	0.000	0.000
67	A	62	GLU	-1	-0.910	-0.968	3.087	-5.825	-3.598	0.272	-1.246	-1.252	-0.011
68	A	63	ARG	1	0.807	0.943	6.539	0.871	0.871	0.000	0.000	0.000	0.000
69	A	64	PRO	0	-0.005	0.017	8.356	0.085	0.085	0.000	0.000	0.000	0.000
70	A	65	PRO	0	0.037	-0.004	10.601	0.058	0.058	0.000	0.000	0.000	0.000
71	A	66	TYR	0	-0.055	-0.024	14.250	0.017	0.017	0.000	0.000	0.000	0.000
72	A	67	LEU	0	-0.020	-0.004	12.058	0.043	0.043	0.000	0.000	0.000	0.000
73	A	68	GLY	0	0.056	0.021	13.741	-0.057	-0.057	0.000	0.000	0.000	0.000
74	A	69	GLU	-1	-0.792	-0.897	14.954	-0.341	-0.341	0.000	0.000	0.000	0.000
75	A	70	LEU	0	0.011	0.006	15.777	0.023	0.023	0.000	0.000	0.000	0.000
76	A	71	GLN	0	0.023	0.005	17.432	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	72	LEU	0	0.033	0.022	12.179	0.025	0.025	0.000	0.000	0.000	0.000
78	A	73	ARG	1	0.884	0.925	16.749	0.286	0.286	0.000	0.000	0.000	0.000
79	A	74	GLN	0	0.043	0.028	19.197	0.016	0.016	0.000	0.000	0.000	0.000
80	A	75	ALA	0	-0.011	0.006	18.700	0.019	0.019	0.000	0.000	0.000	0.000
81	A	76	CYS	0	-0.010	-0.010	17.889	0.021	0.021	0.000	0.000	0.000	0.000
82	A	77	ASP	-1	-0.872	-0.935	20.785	-0.116	-0.116	0.000	0.000	0.000	0.000
83	A	78	ASN	0	-0.038	-0.034	23.998	0.018	0.018	0.000	0.000	0.000	0.000
84	A	79	VAL	0	0.003	0.020	21.584	0.013	0.013	0.000	0.000	0.000	0.000
85	A	80	GLN	0	0.081	0.054	24.709	0.012	0.012	0.000	0.000	0.000	0.000
86	A	81	MET	0	-0.032	-0.026	26.506	0.011	0.011	0.000	0.000	0.000	0.000
87	A	82	THR	0	-0.028	-0.027	27.433	0.008	0.008	0.000	0.000	0.000	0.000
88	A	83	ALA	0	0.014	0.018	27.654	0.007	0.007	0.000	0.000	0.000	0.000
89	A	84	VAL	0	-0.008	-0.008	29.674	0.006	0.006	0.000	0.000	0.000	0.000
90	A	85	SER	0	-0.021	-0.019	32.675	0.004	0.004	0.000	0.000	0.000	0.000
91	A	86	ALA	0	-0.014	-0.005	32.176	0.002	0.002	0.000	0.000	0.000	0.000
92	A	87	PHE	0	-0.025	-0.009	32.804	0.004	0.004	0.000	0.000	0.000	0.000
93	A	88	ASN	0	0.040	0.048	37.007	0.003	0.003	0.000	0.000	0.000	0.000
94	A	89	GLY	0	0.093	0.041	38.644	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	90	ARG	1	0.871	0.926	40.284	0.014	0.014	0.000	0.000	0.000	0.000
96	A	91	SER	0	-0.015	0.003	36.908	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	92	PHE	0	-0.028	-0.015	38.267	0.001	0.001	0.000	0.000	0.000	0.000
98	A	93	TYR	0	0.071	0.034	36.328	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	94	LYS	1	0.881	0.933	34.925	0.061	0.061	0.000	0.000	0.000	0.000
100	A	95	HIS	0	0.045	0.022	34.019	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	96	PHE	0	0.052	0.039	30.716	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	97	LEU	0	0.023	0.017	30.916	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	98	ASP	-1	-0.877	-0.935	30.030	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	99	HIS	0	-0.082	-0.055	27.692	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	100	TYR	0	0.006	-0.001	26.201	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	101	GLN	0	0.005	-0.017	25.529	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	102	SER	0	-0.024	0.008	24.264	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	103	THR	0	0.027	0.000	20.791	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	104	LYS	1	0.911	0.966	20.435	0.040	0.040	0.000	0.000	0.000	0.000
110	A	105	TYR	0	0.004	-0.001	20.619	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	106	THR	0	-0.056	-0.026	16.815	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	107	LEU	0	0.044	0.020	15.783	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	108	THR	0	-0.053	-0.036	15.745	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	109	ARG	1	0.973	1.003	15.158	0.240	0.240	0.000	0.000	0.000	0.000
115	A	110	VAL	0	-0.005	-0.003	10.550	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	111	ARG	1	0.916	0.954	11.587	0.039	0.039	0.000	0.000	0.000	0.000
117	A	112	ASP	-1	-0.845	-0.920	13.070	-0.097	-0.097	0.000	0.000	0.000	0.000
118	A	113	PHE	0	-0.088	-0.050	7.130	0.027	0.027	0.000	0.000	0.000	0.000
119	A	114	LEU	0	0.000	-0.010	6.703	-0.045	-0.045	0.000	0.000	0.000	0.000
120	A	115	LYS	1	0.992	1.006	9.239	0.024	0.024	0.000	0.000	0.000	0.000
121	A	116	ARG	1	0.964	0.990	11.892	0.271	0.271	0.000	0.000	0.000	0.000
122	A	117	LYS	1	0.886	0.955	2.680	1.032	1.724	0.121	-0.207	-0.606	0.002
123	A	118	GLU	-1	-0.920	-0.969	8.184	0.245	0.245	0.000	0.000	0.000	0.000
124	A	119	GLU	-1	-1.010	-0.987	9.058	0.140	0.140	0.000	0.000	0.000	0.000
125	A	120	SER	0	-0.106	-0.056	9.795	-0.030	-0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:LEU)