FMO DATABASE

FMODB ID: 537JZ

Calculation Name: 4HFF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HFF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZRL5

Base Structure: X-ray

Registration Date: 2023-06-20

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1571929.975374
FMO2-HF: Nuclear repulsion	1510094.777897
FMO2-HF: Total energy	-61835.197477
FMO2-MP2: Total energy	-62015.548702

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:2:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

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.
-3.362	0.831	0.868	-2.036	-3.024	0.006

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.012

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	4	PRO	0	0.035	0.031	3.744	-3.093	-0.848	-0.006	-1.105	-1.134	0.001
4	A	5	SER	0	0.001	-0.045	6.495	0.256	0.256	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.034	-0.008	7.297	0.325	0.325	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.006	-0.008	10.242	0.147	0.147	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.840	-0.871	9.228	-1.074	-1.074	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.028	0.017	10.735	0.108	0.108	0.000	0.000	0.000	0.000
9	A	10	TRP	0	0.034	0.005	12.573	0.080	0.080	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.044	-0.016	15.317	0.053	0.053	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.033	0.005	15.065	0.047	0.047	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.026	0.011	16.570	0.038	0.038	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.945	0.972	18.408	0.220	0.220	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.907	0.961	20.167	0.194	0.194	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.013	0.014	20.011	0.014	0.014	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.052	-0.021	22.678	0.026	0.026	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.000	0.009	24.312	0.010	0.010	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.003	-0.033	27.371	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.051	0.007	27.151	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.067	0.034	28.587	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.795	-0.866	29.269	-0.062	-0.062	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.058	-0.034	23.617	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.005	-0.004	25.806	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.026	-0.021	27.947	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.085	-0.025	23.807	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.039	-0.011	21.082	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.083	0.047	24.196	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.031	0.001	25.858	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.020	-0.023	25.611	0.008	0.008	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.043	0.035	22.144	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.050	0.028	25.528	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.901	0.969	28.493	0.040	0.040	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.039	-0.040	27.481	0.008	0.008	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.030	-0.007	25.966	0.004	0.004	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.035	-0.021	30.241	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.037	-0.014	33.170	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.020	0.018	33.443	0.003	0.003	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.041	-0.017	30.693	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.077	-0.039	24.920	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.085	0.033	28.856	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.002	-0.006	25.317	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.066	0.021	24.390	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	CYS	0	-0.014	0.035	20.789	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.000	0.001	18.620	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.050	0.034	18.036	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.871	0.932	18.827	0.031	0.031	0.000	0.000	0.000	0.000
47	A	48	MET	0	0.004	0.007	13.906	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.013	-0.022	14.127	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.007	0.007	14.571	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.022	-0.011	12.249	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.000	0.015	8.654	-0.069	-0.069	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.001	-0.024	10.667	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.060	-0.014	13.156	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.045	-0.039	9.507	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.025	0.026	8.587	-0.194	-0.194	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.034	-0.016	2.691	-2.545	-1.075	0.860	-0.808	-1.522	0.005
57	A	58	PRO	0	0.016	0.008	7.627	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.034	-0.003	9.849	0.008	0.008	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.020	0.011	11.369	0.016	0.016	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.991	0.983	12.979	0.062	0.062	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.006	-0.015	14.281	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.005	0.028	13.107	0.015	0.015	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.035	0.038	14.867	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.057	0.004	14.087	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.020	-0.002	18.636	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.807	0.900	16.079	0.030	0.030	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.019	-0.007	20.391	0.005	0.005	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.032	0.020	21.103	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.071	0.030	21.279	0.006	0.006	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.033	-0.019	22.872	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.793	-0.890	18.976	-0.134	-0.134	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.092	-0.048	20.586	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.891	0.965	15.144	0.207	0.207	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.014	-0.031	16.041	0.012	0.012	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.049	-0.029	16.355	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.019	0.018	14.964	0.011	0.011	0.000	0.000	0.000	0.000
77	A	78	TYR	0	0.048	0.013	18.735	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.921	0.976	21.113	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.031	0.005	20.271	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.032	-0.002	19.542	0.021	0.021	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.811	-0.897	18.463	0.048	0.048	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.031	-0.007	14.315	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.014	-0.001	14.612	0.009	0.009	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.890	-0.938	14.815	0.188	0.188	0.000	0.000	0.000	0.000
85	A	86	TYR	0	0.033	0.009	9.008	0.039	0.039	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.029	0.011	10.107	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.023	-0.025	10.061	0.117	0.117	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.092	-0.053	11.125	0.081	0.081	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.059	-0.019	6.568	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.030	-0.003	4.665	-0.449	-0.321	-0.001	-0.026	-0.100	0.000
91	A	92	GLY	0	0.031	0.025	6.755	0.787	0.787	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.829	0.913	8.618	-0.907	-0.907	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.003	0.012	9.909	0.329	0.329	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.804	-0.881	8.906	2.042	2.042	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.030	-0.009	11.825	-0.120	-0.120	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.001	-0.010	15.397	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.014	0.001	18.229	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.028	-0.001	21.695	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.050	-0.032	25.055	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.042	0.012	22.719	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.921	0.933	24.698	-0.154	-0.154	0.000	0.000	0.000	0.000
102	A	103	GLN	0	0.013	-0.005	23.690	0.020	0.020	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.010	-0.016	22.917	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.807	-0.884	22.388	0.172	0.172	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.024	-0.023	17.245	0.040	0.040	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.031	0.032	18.415	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.010	-0.005	18.052	0.028	0.028	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.863	0.945	13.845	-0.274	-0.274	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.956	0.977	11.100	0.207	0.207	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.009	-0.008	10.964	0.072	0.072	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.009	0.001	9.748	-0.100	-0.100	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.001	0.008	13.120	0.109	0.109	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.012	-0.014	15.553	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.031	0.020	18.038	0.028	0.028	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.889	0.943	20.622	-0.174	-0.174	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.117	0.061	23.823	0.008	0.008	0.000	0.000	0.000	0.000
117	A	118	HIS	1	0.828	0.909	27.579	-0.094	-0.094	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.068	0.026	31.063	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	TRP	0	0.011	0.022	25.756	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.000	-0.011	32.012	0.005	0.005	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.003	0.004	29.098	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.020	-0.013	25.731	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.884	0.932	25.231	-0.078	-0.078	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.035	0.016	23.843	0.013	0.013	0.000	0.000	0.000	0.000
125	A	126	HIS	0	-0.031	-0.015	22.391	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.011	-0.013	15.851	0.025	0.025	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.024	-0.037	17.850	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.027	0.019	13.266	0.029	0.029	0.000	0.000	0.000	0.000
129	A	130	TRP	0	-0.001	0.000	15.281	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.044	0.013	15.108	0.022	0.022	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.010	0.017	16.902	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.055	-0.035	18.258	0.012	0.012	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.051	0.030	20.977	0.007	0.007	0.000	0.000	0.000	0.000
134	A	135	CYS	0	-0.031	-0.010	20.043	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.019	-0.013	18.665	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.786	-0.870	20.672	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.015	-0.012	23.658	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	CYS	0	-0.024	-0.035	24.416	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	HIS	0	0.060	0.027	24.729	0.009	0.009	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.033	0.037	24.007	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.051	-0.020	21.877	0.013	0.013	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.079	-0.071	25.312	0.016	0.016	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.867	-0.905	28.708	0.030	0.030	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.028	0.000	30.437	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.911	-0.938	33.118	0.034	0.034	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.081	-0.051	34.898	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.028	0.027	34.262	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	PRO	0	-0.020	-0.017	34.228	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.047	-0.021	25.842	0.005	0.005	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.037	0.011	31.122	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.011	-0.008	25.647	0.007	0.007	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.822	-0.894	26.608	0.113	0.113	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.009	-0.006	20.870	0.013	0.013	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.010	0.016	20.675	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.055	-0.039	14.778	0.037	0.037	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.011	0.005	12.805	-0.062	-0.062	0.000	0.000	0.000	0.000
157	A	158	TRP	0	0.020	0.017	8.413	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.012	-0.014	7.872	-0.272	-0.272	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.032	-0.008	6.537	0.564	0.564	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.005	0.013	3.214	-0.131	0.219	0.015	-0.097	-0.268	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)