FMO DATABASE

FMODB ID: 6YG9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1177465.417484
FMO2-HF: Nuclear repulsion	1124270.582501
FMO2-HF: Total energy	-53194.834984
FMO2-MP2: Total energy	-53349.761225

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.
-15.379	-6.192	4.28	-5.506	-7.961	-0.025

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 : 0.018 / q_NPA : 0.003

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	-2	PHE	0	0.053	0.011	3.726	-3.324	-1.363	0.007	-0.852	-1.117	0.004
4	A	-1	GLN	0	0.010	0.012	2.280	-6.760	-3.618	3.986	-2.870	-4.258	-0.018
5	A	0	GLY	0	0.032	0.018	3.584	-0.757	-0.089	0.007	-0.296	-0.379	0.001
6	A	1	MET	0	-0.005	0.001	4.816	-0.051	0.079	-0.001	-0.012	-0.117	0.000
7	A	2	GLU	-1	-0.827	-0.901	7.340	0.335	0.335	0.000	0.000	0.000	0.000
8	A	3	LEU	0	-0.011	-0.002	6.982	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	4	LEU	0	-0.006	0.017	8.662	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	5	ILE	0	0.051	0.023	10.753	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	6	ARG	1	0.767	0.846	11.277	-0.179	-0.179	0.000	0.000	0.000	0.000
12	A	7	THR	0	-0.059	-0.049	11.663	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	8	GLU	-1	-0.853	-0.921	14.236	0.011	0.011	0.000	0.000	0.000	0.000
14	A	9	GLN	0	-0.008	0.016	16.445	0.019	0.019	0.000	0.000	0.000	0.000
15	A	10	LEU	0	0.024	0.004	17.096	0.000	0.000	0.000	0.000	0.000	0.000
16	A	11	LEU	0	-0.032	-0.024	17.582	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	12	LEU	0	0.013	0.011	20.320	0.004	0.004	0.000	0.000	0.000	0.000
18	A	13	GLN	0	0.018	0.013	21.883	0.013	0.013	0.000	0.000	0.000	0.000
19	A	14	ASN	0	-0.028	-0.024	22.752	0.000	0.000	0.000	0.000	0.000	0.000
20	A	15	GLU	-1	-0.832	-0.898	24.391	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	16	LYS	1	0.858	0.948	24.542	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	17	ASN	0	-0.019	-0.012	26.491	0.010	0.010	0.000	0.000	0.000	0.000
23	A	18	TRP	0	0.020	0.001	29.007	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	19	GLU	-1	-0.878	-0.953	30.648	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	20	LEU	0	-0.047	-0.001	32.199	0.003	0.003	0.000	0.000	0.000	0.000
26	A	21	TYR	0	0.003	-0.017	33.504	0.000	0.000	0.000	0.000	0.000	0.000
27	A	22	LEU	0	-0.020	-0.011	34.644	0.000	0.000	0.000	0.000	0.000	0.000
28	A	23	SER	0	0.016	0.013	36.644	0.002	0.002	0.000	0.000	0.000	0.000
29	A	24	ASN	0	-0.072	-0.058	37.376	0.004	0.004	0.000	0.000	0.000	0.000
30	A	25	ARG	1	0.871	0.932	39.438	0.029	0.029	0.000	0.000	0.000	0.000
31	A	26	GLU	-1	-1.028	-0.993	40.646	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	27	GLU	-1	-0.955	-0.981	42.713	0.000	0.000	0.000	0.000	0.000	0.000
33	A	28	GLU	-1	-0.858	-0.913	41.540	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	29	LYS	1	0.897	0.958	39.447	0.006	0.006	0.000	0.000	0.000	0.000
35	A	30	PRO	0	-0.026	-0.009	42.385	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	31	PHE	0	-0.021	-0.019	39.097	0.001	0.001	0.000	0.000	0.000	0.000
37	A	32	ASP	-1	-0.819	-0.911	40.422	0.006	0.006	0.000	0.000	0.000	0.000
38	A	33	PHE	0	-0.017	-0.015	35.638	0.001	0.001	0.000	0.000	0.000	0.000
39	A	34	TYR	0	0.006	-0.011	36.795	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	35	LYS	1	0.816	0.896	36.624	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	36	ASP	-1	-0.790	-0.884	36.017	0.015	0.015	0.000	0.000	0.000	0.000
42	A	37	MET	0	-0.010	0.011	34.199	0.000	0.000	0.000	0.000	0.000	0.000
43	A	38	LYS	1	0.794	0.875	31.034	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	39	PRO	0	0.037	0.023	30.855	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	40	PHE	0	0.006	0.018	29.207	0.003	0.003	0.000	0.000	0.000	0.000
46	A	41	VAL	0	0.000	-0.015	28.050	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	42	ASP	-1	-0.828	-0.899	26.865	0.002	0.002	0.000	0.000	0.000	0.000
48	A	43	GLU	-1	-0.820	-0.895	23.744	0.045	0.045	0.000	0.000	0.000	0.000
49	A	44	ALA	0	-0.004	-0.004	23.184	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	45	LYS	1	0.806	0.888	21.898	0.056	0.056	0.000	0.000	0.000	0.000
51	A	46	ARG	1	0.833	0.894	19.012	-0.078	-0.078	0.000	0.000	0.000	0.000
52	A	47	CYS	0	-0.031	-0.008	18.729	0.003	0.003	0.000	0.000	0.000	0.000
53	A	48	ALA	0	-0.027	-0.020	17.387	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	49	ASP	-1	-0.822	-0.905	16.983	-0.102	-0.102	0.000	0.000	0.000	0.000
55	A	50	ASP	-1	-0.828	-0.900	15.063	0.046	0.046	0.000	0.000	0.000	0.000
56	A	51	PHE	0	-0.027	-0.020	12.367	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	52	LEU	0	-0.013	-0.027	12.065	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	53	GLU	-1	-0.906	-0.927	11.759	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	54	LEU	0	-0.004	-0.002	7.512	-0.058	-0.058	0.000	0.000	0.000	0.000
60	A	55	ALA	0	0.001	0.000	7.944	-0.226	-0.226	0.000	0.000	0.000	0.000
61	A	56	ILE	0	-0.020	-0.013	9.755	-0.105	-0.105	0.000	0.000	0.000	0.000
62	A	57	PRO	0	0.011	-0.005	7.592	-0.073	-0.073	0.000	0.000	0.000	0.000
63	A	58	TRP	0	0.049	0.034	3.950	-0.168	0.006	-0.001	-0.023	-0.150	0.000
64	A	59	VAL	0	-0.033	-0.007	6.284	-0.122	-0.122	0.000	0.000	0.000	0.000
65	A	60	ASN	0	-0.063	-0.059	9.283	0.063	0.063	0.000	0.000	0.000	0.000
66	A	61	THR	0	-0.018	-0.004	4.754	0.127	0.190	-0.001	-0.001	-0.060	0.000
67	A	62	GLU	-1	-0.904	-0.962	3.098	-7.134	-4.585	0.246	-1.329	-1.466	-0.013
68	A	63	ARG	1	0.804	0.939	6.493	0.867	0.867	0.000	0.000	0.000	0.000
69	A	64	PRO	0	0.014	0.026	8.484	0.075	0.075	0.000	0.000	0.000	0.000
70	A	65	PRO	0	0.026	-0.007	10.684	0.077	0.077	0.000	0.000	0.000	0.000
71	A	66	TYR	0	-0.056	-0.028	14.254	0.016	0.016	0.000	0.000	0.000	0.000
72	A	67	LEU	0	-0.019	-0.009	12.092	0.045	0.045	0.000	0.000	0.000	0.000
73	A	68	GLY	0	0.058	0.025	13.710	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	69	GLU	-1	-0.773	-0.877	14.765	-0.329	-0.329	0.000	0.000	0.000	0.000
75	A	70	LEU	0	0.004	0.006	15.632	0.023	0.023	0.000	0.000	0.000	0.000
76	A	71	GLN	0	0.045	0.018	17.406	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	72	LEU	0	0.038	0.026	12.134	0.023	0.023	0.000	0.000	0.000	0.000
78	A	73	ARG	1	0.884	0.916	16.681	0.269	0.269	0.000	0.000	0.000	0.000
79	A	74	GLN	0	0.049	0.030	19.074	0.012	0.012	0.000	0.000	0.000	0.000
80	A	75	ALA	0	-0.007	0.008	18.659	0.019	0.019	0.000	0.000	0.000	0.000
81	A	76	CYS	0	-0.030	-0.020	17.949	0.020	0.020	0.000	0.000	0.000	0.000
82	A	77	ASP	-1	-0.865	-0.935	20.758	-0.112	-0.112	0.000	0.000	0.000	0.000
83	A	78	ASN	0	-0.047	-0.039	23.919	0.019	0.019	0.000	0.000	0.000	0.000
84	A	79	VAL	0	0.003	0.025	21.609	0.013	0.013	0.000	0.000	0.000	0.000
85	A	80	GLN	0	0.034	0.022	24.706	0.013	0.013	0.000	0.000	0.000	0.000
86	A	81	MET	0	-0.014	-0.016	26.470	0.010	0.010	0.000	0.000	0.000	0.000
87	A	82	THR	0	-0.027	-0.020	27.468	0.008	0.008	0.000	0.000	0.000	0.000
88	A	83	ALA	0	0.008	0.014	27.626	0.007	0.007	0.000	0.000	0.000	0.000
89	A	84	VAL	0	-0.012	-0.009	29.666	0.006	0.006	0.000	0.000	0.000	0.000
90	A	85	SER	0	-0.032	-0.035	32.652	0.003	0.003	0.000	0.000	0.000	0.000
91	A	86	ALA	0	-0.011	0.001	32.154	0.002	0.002	0.000	0.000	0.000	0.000
92	A	87	PHE	0	-0.012	0.000	32.809	0.004	0.004	0.000	0.000	0.000	0.000
93	A	88	ASN	0	0.011	0.026	37.010	0.004	0.004	0.000	0.000	0.000	0.000
94	A	89	GLY	0	0.100	0.041	38.661	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	90	ARG	1	0.839	0.915	40.314	0.015	0.015	0.000	0.000	0.000	0.000
96	A	91	SER	0	-0.028	-0.010	36.924	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	92	PHE	0	-0.026	-0.009	38.202	0.001	0.001	0.000	0.000	0.000	0.000
98	A	93	TYR	0	0.065	0.032	36.807	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	94	LYS	1	0.833	0.901	34.390	0.069	0.069	0.000	0.000	0.000	0.000
100	A	95	HIS	0	0.057	0.028	34.045	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	96	PHE	0	0.057	0.038	30.776	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	97	LEU	0	0.025	0.016	30.951	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	98	ASP	-1	-0.860	-0.916	30.096	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	99	HIS	0	-0.062	-0.040	27.708	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	100	TYR	0	-0.014	-0.030	26.228	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	101	GLN	0	0.006	-0.013	25.599	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	102	SER	0	-0.027	0.005	24.431	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	103	THR	0	0.033	0.001	20.820	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	104	LYS	1	0.913	0.967	20.505	0.052	0.052	0.000	0.000	0.000	0.000
110	A	105	TYR	0	-0.006	0.010	20.745	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	106	THR	0	-0.051	-0.022	16.823	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	107	LEU	0	0.039	0.015	15.808	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	108	THR	0	-0.041	-0.040	15.882	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	109	ARG	1	0.928	0.985	15.239	0.281	0.281	0.000	0.000	0.000	0.000
115	A	110	VAL	0	-0.013	-0.009	10.671	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	111	ARG	1	0.884	0.914	11.783	0.064	0.064	0.000	0.000	0.000	0.000
117	A	112	ASP	-1	-0.803	-0.876	13.158	-0.153	-0.153	0.000	0.000	0.000	0.000
118	A	113	PHE	0	-0.083	-0.047	7.588	0.029	0.029	0.000	0.000	0.000	0.000
119	A	114	LEU	0	0.004	-0.010	6.805	-0.076	-0.076	0.000	0.000	0.000	0.000
120	A	115	LYS	1	0.924	0.962	9.324	0.037	0.037	0.000	0.000	0.000	0.000
121	A	116	ARG	1	0.932	0.975	12.023	0.369	0.369	0.000	0.000	0.000	0.000
122	A	117	LYS	1	0.846	0.927	2.964	1.787	2.287	0.037	-0.123	-0.414	0.001
123	A	118	GLU	-1	-0.917	-0.963	8.364	0.136	0.136	0.000	0.000	0.000	0.000
124	A	119	GLU	-1	-1.003	-0.987	9.232	0.070	0.070	0.000	0.000	0.000	0.000
125	A	120	SER	0	-0.104	-0.056	9.857	-0.026	-0.026	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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