FMO DATABASE

FMODB ID: ZVN3N

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	OptAll
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	-1180738.408073
FMO2-HF: Nuclear repulsion	1127543.371615
FMO2-HF: Total energy	-53195.036458
FMO2-MP2: Total energy	-53349.945546

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.
-13.232	-4.686	3.497	-4.802	-7.243	-0.033

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 : 0.013 / q_NPA : 0.008

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	0.056	0.011	3.874	-2.802	-1.002	-0.003	-0.771	-1.027	0.003
4	A	-1	GLN	0	0.013	0.011	2.432	-6.033	-2.757	2.758	-2.401	-3.633	-0.020
5	A	0	GLY	0	0.025	0.017	3.814	-0.494	-0.024	0.001	-0.196	-0.275	0.000
6	A	1	MET	0	0.001	0.005	5.151	0.018	0.139	-0.001	-0.008	-0.112	0.000
7	A	2	GLU	-1	-0.812	-0.890	7.681	0.266	0.266	0.000	0.000	0.000	0.000
8	A	3	LEU	0	-0.012	0.004	7.125	-0.063	-0.063	0.000	0.000	0.000	0.000
9	A	4	LEU	0	-0.003	0.021	9.029	0.021	0.021	0.000	0.000	0.000	0.000
10	A	5	ILE	0	0.024	0.009	11.008	0.008	0.008	0.000	0.000	0.000	0.000
11	A	6	ARG	1	0.748	0.825	11.667	-0.118	-0.118	0.000	0.000	0.000	0.000
12	A	7	THR	0	-0.043	-0.042	11.976	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	8	GLU	-1	-0.842	-0.917	14.531	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	9	GLN	0	-0.005	0.019	16.756	0.026	0.026	0.000	0.000	0.000	0.000
15	A	10	LEU	0	0.018	0.007	17.252	0.006	0.006	0.000	0.000	0.000	0.000
16	A	11	LEU	0	-0.029	-0.022	17.773	0.002	0.002	0.000	0.000	0.000	0.000
17	A	12	LEU	0	0.006	0.006	20.526	0.005	0.005	0.000	0.000	0.000	0.000
18	A	13	GLN	0	0.025	0.012	22.122	0.013	0.013	0.000	0.000	0.000	0.000
19	A	14	ASN	0	-0.031	-0.025	22.994	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	15	GLU	-1	-0.783	-0.872	24.751	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	16	LYS	1	0.819	0.919	24.556	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	17	ASN	0	-0.017	-0.013	26.835	0.010	0.010	0.000	0.000	0.000	0.000
23	A	18	TRP	0	0.028	0.008	29.374	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	19	GLU	-1	-0.869	-0.944	30.882	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	20	LEU	0	-0.045	0.000	32.473	0.003	0.003	0.000	0.000	0.000	0.000
26	A	21	TYR	0	0.008	-0.012	33.749	0.000	0.000	0.000	0.000	0.000	0.000
27	A	22	LEU	0	-0.027	-0.011	35.094	0.001	0.001	0.000	0.000	0.000	0.000
28	A	23	SER	0	0.001	0.004	36.997	0.002	0.002	0.000	0.000	0.000	0.000
29	A	24	ASN	0	-0.001	-0.014	37.514	0.005	0.005	0.000	0.000	0.000	0.000
30	A	25	ARG	1	0.838	0.906	39.717	0.031	0.031	0.000	0.000	0.000	0.000
31	A	26	GLU	-1	-1.010	-0.987	40.623	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	27	GLU	-1	-0.906	-0.953	42.938	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	28	GLU	-1	-0.781	-0.864	41.795	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	29	LYS	1	0.810	0.903	40.574	0.008	0.008	0.000	0.000	0.000	0.000
35	A	30	PRO	0	-0.043	-0.015	42.493	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	31	PHE	0	-0.025	-0.017	39.366	0.001	0.001	0.000	0.000	0.000	0.000
37	A	32	ASP	-1	-0.801	-0.910	40.560	0.002	0.002	0.000	0.000	0.000	0.000
38	A	33	PHE	0	-0.027	-0.015	35.679	0.000	0.000	0.000	0.000	0.000	0.000
39	A	34	TYR	0	-0.008	-0.020	36.852	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	35	LYS	1	0.815	0.890	36.731	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	36	ASP	-1	-0.786	-0.871	36.057	0.009	0.009	0.000	0.000	0.000	0.000
42	A	37	MET	0	-0.021	0.002	34.331	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	38	LYS	1	0.805	0.887	31.030	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	39	PRO	0	0.036	0.018	31.113	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	40	PHE	0	0.007	0.013	29.520	0.002	0.002	0.000	0.000	0.000	0.000
46	A	41	VAL	0	0.002	-0.008	28.308	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	42	ASP	-1	-0.819	-0.888	27.131	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	43	GLU	-1	-0.812	-0.886	24.192	0.029	0.029	0.000	0.000	0.000	0.000
49	A	44	ALA	0	-0.013	-0.005	23.559	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	45	LYS	1	0.793	0.885	22.048	0.060	0.060	0.000	0.000	0.000	0.000
51	A	46	ARG	1	0.814	0.872	19.365	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	47	CYS	0	-0.037	-0.015	19.116	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	48	ALA	0	-0.014	-0.010	17.859	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	49	ASP	-1	-0.809	-0.901	17.307	-0.106	-0.106	0.000	0.000	0.000	0.000
55	A	50	ASP	-1	-0.826	-0.902	15.574	0.026	0.026	0.000	0.000	0.000	0.000
56	A	51	PHE	0	-0.022	-0.012	12.577	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	52	LEU	0	-0.014	-0.024	12.348	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	53	GLU	-1	-0.879	-0.914	11.707	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	54	LEU	0	-0.016	-0.010	7.401	-0.057	-0.057	0.000	0.000	0.000	0.000
60	A	55	ALA	0	0.007	0.001	8.255	-0.199	-0.199	0.000	0.000	0.000	0.000
61	A	56	ILE	0	-0.016	-0.002	10.211	-0.080	-0.080	0.000	0.000	0.000	0.000
62	A	57	PRO	0	0.016	0.004	7.703	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	58	TRP	0	0.025	0.017	4.042	0.053	0.194	-0.001	-0.016	-0.124	0.000
64	A	59	VAL	0	-0.020	-0.008	6.554	-0.103	-0.103	0.000	0.000	0.000	0.000
65	A	60	ASN	0	-0.064	-0.057	9.456	0.075	0.075	0.000	0.000	0.000	0.000
66	A	61	THR	0	-0.026	-0.013	4.953	0.108	0.108	0.000	0.000	0.000	0.000
67	A	62	GLU	-1	-0.840	-0.916	2.673	-6.975	-4.807	0.707	-1.261	-1.614	-0.017
68	A	63	ARG	1	0.809	0.938	6.704	0.713	0.713	0.000	0.000	0.000	0.000
69	A	64	PRO	0	0.040	0.042	8.703	0.070	0.070	0.000	0.000	0.000	0.000
70	A	65	PRO	0	0.021	-0.009	10.906	0.079	0.079	0.000	0.000	0.000	0.000
71	A	66	TYR	0	-0.030	-0.018	14.608	0.015	0.015	0.000	0.000	0.000	0.000
72	A	67	LEU	0	-0.002	0.015	12.137	0.038	0.038	0.000	0.000	0.000	0.000
73	A	68	GLY	0	0.051	0.024	14.158	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	69	GLU	-1	-0.772	-0.876	14.576	-0.293	-0.293	0.000	0.000	0.000	0.000
75	A	70	LEU	0	-0.011	-0.003	15.684	0.022	0.022	0.000	0.000	0.000	0.000
76	A	71	GLN	0	0.051	0.021	17.763	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	72	LEU	0	0.030	0.020	12.462	0.018	0.018	0.000	0.000	0.000	0.000
78	A	73	ARG	1	0.883	0.929	16.843	0.243	0.243	0.000	0.000	0.000	0.000
79	A	74	GLN	0	0.064	0.031	19.319	0.009	0.009	0.000	0.000	0.000	0.000
80	A	75	ALA	0	-0.019	0.003	18.864	0.017	0.017	0.000	0.000	0.000	0.000
81	A	76	CYS	0	-0.012	0.009	18.270	0.015	0.015	0.000	0.000	0.000	0.000
82	A	77	ASP	-1	-0.881	-0.951	21.024	-0.109	-0.109	0.000	0.000	0.000	0.000
83	A	78	ASN	0	-0.033	-0.037	24.094	0.018	0.018	0.000	0.000	0.000	0.000
84	A	79	VAL	0	0.001	0.031	22.187	0.012	0.012	0.000	0.000	0.000	0.000
85	A	80	GLN	0	0.037	0.015	24.963	0.012	0.012	0.000	0.000	0.000	0.000
86	A	81	MET	0	-0.013	-0.015	26.581	0.010	0.010	0.000	0.000	0.000	0.000
87	A	82	THR	0	-0.024	-0.025	27.808	0.008	0.008	0.000	0.000	0.000	0.000
88	A	83	ALA	0	0.012	0.013	27.767	0.006	0.006	0.000	0.000	0.000	0.000
89	A	84	VAL	0	-0.008	-0.004	29.823	0.006	0.006	0.000	0.000	0.000	0.000
90	A	85	SER	0	-0.036	-0.038	32.802	0.004	0.004	0.000	0.000	0.000	0.000
91	A	86	ALA	0	-0.011	-0.002	32.320	0.002	0.002	0.000	0.000	0.000	0.000
92	A	87	PHE	0	-0.014	0.007	33.042	0.003	0.003	0.000	0.000	0.000	0.000
93	A	88	ASN	0	-0.009	0.004	37.343	0.004	0.004	0.000	0.000	0.000	0.000
94	A	89	GLY	0	0.104	0.055	38.907	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	90	ARG	1	0.824	0.894	40.175	0.016	0.016	0.000	0.000	0.000	0.000
96	A	91	SER	0	-0.035	-0.018	37.345	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	92	PHE	0	-0.030	-0.014	38.150	0.000	0.000	0.000	0.000	0.000	0.000
98	A	93	TYR	0	0.061	0.037	36.951	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	94	LYS	1	0.830	0.898	34.363	0.069	0.069	0.000	0.000	0.000	0.000
100	A	95	HIS	0	0.068	0.031	34.073	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	96	PHE	0	0.056	0.032	30.887	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	97	LEU	0	0.031	0.018	31.010	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	98	ASP	-1	-0.845	-0.906	30.357	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	99	HIS	0	-0.065	-0.042	27.657	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	100	TYR	0	0.023	0.002	26.178	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	101	GLN	0	0.014	0.013	25.784	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	102	SER	0	-0.036	-0.002	24.637	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	103	THR	0	0.030	0.006	20.962	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	104	LYS	1	0.832	0.917	20.620	0.054	0.054	0.000	0.000	0.000	0.000
110	A	105	TYR	0	-0.014	-0.012	20.782	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	106	THR	0	-0.081	-0.038	17.141	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	107	LEU	0	0.037	0.006	15.883	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	108	THR	0	-0.042	-0.037	16.035	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	109	ARG	1	0.889	0.950	15.195	0.272	0.272	0.000	0.000	0.000	0.000
115	A	110	VAL	0	-0.009	-0.002	10.821	-0.044	-0.044	0.000	0.000	0.000	0.000
116	A	111	ARG	1	0.859	0.896	11.882	0.070	0.070	0.000	0.000	0.000	0.000
117	A	112	ASP	-1	-0.778	-0.858	13.151	-0.171	-0.171	0.000	0.000	0.000	0.000
118	A	113	PHE	0	-0.081	-0.047	7.705	0.032	0.032	0.000	0.000	0.000	0.000
119	A	114	LEU	0	-0.007	-0.007	6.873	-0.077	-0.077	0.000	0.000	0.000	0.000
120	A	115	LYS	1	0.879	0.933	9.368	0.050	0.050	0.000	0.000	0.000	0.000
121	A	116	ARG	1	0.945	0.971	11.979	0.370	0.370	0.000	0.000	0.000	0.000
122	A	117	LYS	1	0.795	0.901	2.811	2.094	2.664	0.036	-0.149	-0.458	0.001
123	A	118	GLU	-1	-0.903	-0.956	8.309	0.109	0.109	0.000	0.000	0.000	0.000
124	A	119	GLU	-1	-0.991	-0.989	9.469	0.021	0.021	0.000	0.000	0.000	0.000
125	A	120	SER	0	-0.114	-0.061	9.465	-0.015	-0.015	0.000	0.000	0.000	0.000

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