FMO DATABASE

FMODB ID: 4LL6N

Calculation Name: 4HX8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HX8

Chain ID: B

ChEMBL ID:

UniProt ID: P54512

Base Structure: X-ray

Registration Date: 2023-09-27

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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1183560.423458
FMO2-HF: Nuclear repulsion	1129127.096528
FMO2-HF: Total energy	-54433.326929
FMO2-MP2: Total energy	-54594.018417

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(B:4:PRO)

Summations of interaction energy for fragment #1(B:4:PRO)

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.
-15.878	-7.036	6.726	-5.789	-9.779	-0.024

Interaction energy analysis for fragmet #1(B:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.013

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	B	6	MET	0	-0.020	-0.038	3.820	-2.120	0.256	-0.016	-1.318	-1.043	0.008
4	B	7	GLU	-1	-0.889	-0.948	6.458	-0.138	-0.138	0.000	0.000	0.000	0.000
5	B	8	ASP	-1	-0.718	-0.852	2.569	-5.341	-2.229	1.610	-2.242	-2.481	-0.022
6	B	9	TYR	0	0.011	-0.007	2.452	-1.665	-0.507	1.213	-0.556	-1.814	-0.001
7	B	10	ILE	0	-0.035	-0.012	5.276	-0.092	-0.050	-0.001	0.000	-0.040	0.000
8	B	11	LYS	1	0.934	0.984	7.127	0.708	0.708	0.000	0.000	0.000	0.000
9	B	12	GLN	0	0.028	0.005	5.969	0.168	0.168	0.000	0.000	0.000	0.000
10	B	13	ILE	0	-0.029	-0.022	7.921	0.061	0.061	0.000	0.000	0.000	0.000
11	B	14	TYR	0	-0.059	-0.041	10.316	0.045	0.045	0.000	0.000	0.000	0.000
12	B	15	MET	0	0.056	0.043	8.630	0.005	0.005	0.000	0.000	0.000	0.000
13	B	16	LEU	0	0.034	0.026	10.290	0.037	0.037	0.000	0.000	0.000	0.000
14	B	17	ILE	0	-0.103	-0.053	13.574	0.035	0.035	0.000	0.000	0.000	0.000
15	B	18	GLU	-1	-0.914	-0.972	15.676	-0.193	-0.193	0.000	0.000	0.000	0.000
16	B	19	GLU	-1	-0.956	-0.963	14.488	-0.306	-0.306	0.000	0.000	0.000	0.000
17	B	20	LYS	1	0.863	0.933	15.843	0.225	0.225	0.000	0.000	0.000	0.000
18	B	21	GLY	0	-0.019	-0.001	18.717	0.017	0.017	0.000	0.000	0.000	0.000
19	B	22	TYR	0	-0.094	-0.064	17.085	0.014	0.014	0.000	0.000	0.000	0.000
20	B	23	ALA	0	0.065	0.038	12.322	-0.023	-0.023	0.000	0.000	0.000	0.000
21	B	24	ARG	1	0.848	0.910	14.106	0.189	0.189	0.000	0.000	0.000	0.000
22	B	25	VAL	0	0.043	0.010	10.555	-0.033	-0.033	0.000	0.000	0.000	0.000
23	B	26	SER	0	-0.004	-0.017	10.177	-0.026	-0.026	0.000	0.000	0.000	0.000
24	B	27	ASP	-1	-0.718	-0.838	10.972	-0.266	-0.266	0.000	0.000	0.000	0.000
25	B	28	ILE	0	0.004	0.001	6.325	-0.066	-0.066	0.000	0.000	0.000	0.000
26	B	29	ALA	0	-0.064	-0.041	6.280	-0.163	-0.163	0.000	0.000	0.000	0.000
27	B	30	GLU	-1	-0.936	-0.969	6.481	-0.587	-0.587	0.000	0.000	0.000	0.000
28	B	31	ALA	0	0.007	0.007	7.690	-0.099	-0.099	0.000	0.000	0.000	0.000
29	B	32	LEU	0	-0.062	-0.034	2.127	-1.173	-0.723	2.709	-0.872	-2.286	-0.004
30	B	33	ALA	0	0.022	0.031	3.473	-1.972	-0.978	0.062	-0.432	-0.625	-0.003
31	B	34	VAL	0	-0.057	-0.018	2.492	-0.732	-0.106	1.151	-0.356	-1.421	-0.002
32	B	35	HIS	0	0.046	0.010	5.414	0.080	0.080	0.000	0.000	0.000	0.000
33	B	36	PRO	0	0.107	0.031	7.976	0.101	0.101	0.000	0.000	0.000	0.000
34	B	37	SER	0	-0.018	-0.010	10.202	0.065	0.065	0.000	0.000	0.000	0.000
35	B	38	SER	0	-0.005	-0.012	5.750	0.117	0.117	0.000	0.000	0.000	0.000
36	B	39	VAL	0	0.035	0.040	6.056	0.157	0.157	0.000	0.000	0.000	0.000
37	B	40	THR	0	-0.018	-0.007	7.852	0.020	0.020	0.000	0.000	0.000	0.000
38	B	41	LYS	1	0.934	0.963	9.505	-0.674	-0.674	0.000	0.000	0.000	0.000
39	B	42	MET	0	-0.031	0.000	4.603	-0.150	-0.073	-0.001	-0.010	-0.066	0.000
40	B	43	VAL	0	0.033	0.010	8.201	-0.068	-0.068	0.000	0.000	0.000	0.000
41	B	44	GLN	0	0.013	0.000	10.526	-0.075	-0.075	0.000	0.000	0.000	0.000
42	B	45	LYS	1	0.919	0.959	8.561	-0.948	-0.948	0.000	0.000	0.000	0.000
43	B	46	LEU	0	0.012	0.000	7.759	-0.022	-0.022	0.000	0.000	0.000	0.000
44	B	47	ASP	-1	-0.864	-0.913	11.808	0.082	0.082	0.000	0.000	0.000	0.000
45	B	48	LYS	1	0.915	0.963	15.135	-0.213	-0.213	0.000	0.000	0.000	0.000
46	B	49	ASP	-1	-0.837	-0.920	13.480	0.260	0.260	0.000	0.000	0.000	0.000
47	B	50	GLU	-1	-0.943	-0.972	15.848	0.075	0.075	0.000	0.000	0.000	0.000
48	B	51	TYR	0	-0.046	-0.006	12.914	-0.044	-0.044	0.000	0.000	0.000	0.000
49	B	52	LEU	0	-0.035	-0.034	11.555	-0.034	-0.034	0.000	0.000	0.000	0.000
50	B	53	ILE	0	0.013	0.010	15.729	0.018	0.018	0.000	0.000	0.000	0.000
51	B	54	TYR	0	-0.045	-0.049	14.999	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	55	GLU	-1	-0.897	-0.931	17.107	0.068	0.068	0.000	0.000	0.000	0.000
53	B	56	LYS	1	0.913	0.950	15.996	-0.159	-0.159	0.000	0.000	0.000	0.000
54	B	57	TYR	0	0.059	0.041	20.032	-0.010	-0.010	0.000	0.000	0.000	0.000
55	B	58	ARG	1	0.837	0.883	20.514	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	59	GLY	0	0.024	0.043	18.687	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	60	LEU	0	-0.004	0.010	11.795	0.018	0.018	0.000	0.000	0.000	0.000
58	B	61	VAL	0	0.009	0.000	16.386	-0.021	-0.021	0.000	0.000	0.000	0.000
59	B	62	LEU	0	0.015	0.032	13.132	0.019	0.019	0.000	0.000	0.000	0.000
60	B	63	THR	0	0.016	-0.012	16.873	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	64	SER	0	0.001	-0.018	18.910	-0.011	-0.011	0.000	0.000	0.000	0.000
62	B	65	LYS	1	0.903	0.950	16.752	-0.107	-0.107	0.000	0.000	0.000	0.000
63	B	66	GLY	0	0.080	0.030	15.042	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	67	LYS	1	0.924	0.959	15.128	0.033	0.033	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.911	0.966	17.278	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	69	ILE	0	-0.009	-0.003	13.210	-0.009	-0.009	0.000	0.000	0.000	0.000
67	B	70	GLY	0	0.067	0.033	12.262	-0.021	-0.021	0.000	0.000	0.000	0.000
68	B	71	LYS	1	0.992	1.004	13.298	0.065	0.065	0.000	0.000	0.000	0.000
69	B	72	ARG	1	0.924	0.965	15.718	0.069	0.069	0.000	0.000	0.000	0.000
70	B	73	LEU	0	-0.024	-0.006	9.613	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	74	VAL	0	0.054	0.035	12.261	-0.043	-0.043	0.000	0.000	0.000	0.000
72	B	75	TYR	0	-0.021	-0.010	13.621	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	76	ARG	1	0.911	0.957	10.395	0.203	0.203	0.000	0.000	0.000	0.000
74	B	77	HIS	1	0.814	0.911	10.812	0.524	0.524	0.000	0.000	0.000	0.000
75	B	78	GLU	-1	-0.833	-0.929	13.642	-0.313	-0.313	0.000	0.000	0.000	0.000
76	B	79	LEU	0	-0.032	-0.006	16.664	0.014	0.014	0.000	0.000	0.000	0.000
77	B	80	LEU	0	-0.018	-0.021	14.105	0.018	0.018	0.000	0.000	0.000	0.000
78	B	81	GLU	-1	-0.827	-0.917	14.388	-0.393	-0.393	0.000	0.000	0.000	0.000
79	B	82	GLN	0	-0.040	-0.030	17.872	0.021	0.021	0.000	0.000	0.000	0.000
80	B	83	PHE	0	0.013	-0.001	19.526	0.015	0.015	0.000	0.000	0.000	0.000
81	B	84	LEU	0	-0.002	0.000	17.065	0.016	0.016	0.000	0.000	0.000	0.000
82	B	85	ARG	1	0.911	0.957	19.287	0.234	0.234	0.000	0.000	0.000	0.000
83	B	86	ILE	0	-0.048	-0.018	23.213	0.013	0.013	0.000	0.000	0.000	0.000
84	B	87	ILE	0	-0.090	-0.043	23.125	0.013	0.013	0.000	0.000	0.000	0.000
85	B	88	GLY	0	-0.079	-0.040	25.786	0.007	0.007	0.000	0.000	0.000	0.000
86	B	89	VAL	0	-0.034	-0.003	20.166	0.005	0.005	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.910	-0.968	22.608	-0.196	-0.196	0.000	0.000	0.000	0.000
88	B	91	GLU	-1	-0.801	-0.923	19.829	-0.258	-0.258	0.000	0.000	0.000	0.000
89	B	92	GLU	-1	-0.961	-0.973	18.609	-0.264	-0.264	0.000	0.000	0.000	0.000
90	B	93	LYS	1	0.878	0.934	16.929	0.164	0.164	0.000	0.000	0.000	0.000
91	B	94	ILE	0	-0.004	0.022	16.258	-0.027	-0.027	0.000	0.000	0.000	0.000
92	B	95	TYR	0	0.027	0.018	7.731	0.029	0.029	0.000	0.000	0.000	0.000
93	B	96	ASN	0	-0.005	-0.028	10.913	-0.181	-0.181	0.000	0.000	0.000	0.000
94	B	97	ASP	-1	-0.890	-0.934	11.695	-0.308	-0.308	0.000	0.000	0.000	0.000
95	B	98	VAL	0	-0.040	-0.018	12.005	0.023	0.023	0.000	0.000	0.000	0.000
96	B	99	GLU	-1	-0.879	-0.948	6.685	-1.081	-1.081	0.000	0.000	0.000	0.000
97	B	100	GLY	0	-0.049	-0.020	8.833	0.028	0.028	0.000	0.000	0.000	0.000
98	B	101	ILE	0	-0.022	-0.014	10.354	0.109	0.109	0.000	0.000	0.000	0.000
99	B	102	GLU	-1	-0.867	-0.925	8.255	-0.526	-0.526	0.000	0.000	0.000	0.000
100	B	103	HIS	1	0.827	0.917	4.699	0.950	0.957	-0.001	-0.003	-0.003	0.000
101	B	104	HIS	0	-0.064	-0.036	9.309	0.157	0.157	0.000	0.000	0.000	0.000
102	B	105	LEU	0	0.000	0.020	12.643	0.038	0.038	0.000	0.000	0.000	0.000
103	B	106	SER	0	-0.006	-0.003	15.268	0.001	0.001	0.000	0.000	0.000	0.000
104	B	107	TRP	0	0.092	0.010	15.349	-0.024	-0.024	0.000	0.000	0.000	0.000
105	B	108	ASN	0	0.017	0.018	18.631	-0.010	-0.010	0.000	0.000	0.000	0.000
106	B	109	SER	0	-0.005	-0.010	19.276	0.001	0.001	0.000	0.000	0.000	0.000
107	B	110	ILE	0	-0.011	0.011	15.619	-0.010	-0.010	0.000	0.000	0.000	0.000
108	B	111	ASP	-1	-0.891	-0.954	19.381	-0.062	-0.062	0.000	0.000	0.000	0.000
109	B	112	ARG	1	0.781	0.871	22.651	0.045	0.045	0.000	0.000	0.000	0.000
110	B	113	ILE	0	-0.007	0.003	19.261	0.000	0.000	0.000	0.000	0.000	0.000
111	B	114	GLY	0	0.016	0.002	22.621	-0.006	-0.006	0.000	0.000	0.000	0.000
112	B	115	ASP	-1	-0.799	-0.875	23.608	-0.056	-0.056	0.000	0.000	0.000	0.000
113	B	116	LEU	0	-0.058	-0.018	24.867	0.003	0.003	0.000	0.000	0.000	0.000
114	B	117	VAL	0	0.011	0.000	22.866	0.000	0.000	0.000	0.000	0.000	0.000
115	B	118	GLN	0	0.002	0.011	26.244	0.001	0.001	0.000	0.000	0.000	0.000
116	B	119	TYR	0	-0.020	-0.020	28.990	0.005	0.005	0.000	0.000	0.000	0.000
117	B	120	PHE	0	-0.062	-0.048	28.326	0.004	0.004	0.000	0.000	0.000	0.000
118	B	121	GLU	-1	-0.920	-0.955	27.342	-0.106	-0.106	0.000	0.000	0.000	0.000
119	B	122	GLU	-1	-0.992	-0.990	31.308	-0.052	-0.052	0.000	0.000	0.000	0.000
120	B	123	ASP	-1	-0.866	-0.945	34.571	-0.050	-0.050	0.000	0.000	0.000	0.000
121	B	124	ASP	-1	-0.928	-0.958	35.102	-0.075	-0.075	0.000	0.000	0.000	0.000
122	B	125	ALA	0	-0.037	-0.032	36.192	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	126	ARG	1	0.935	0.981	34.042	0.057	0.057	0.000	0.000	0.000	0.000
124	B	127	LYS	1	1.028	1.014	31.775	0.089	0.089	0.000	0.000	0.000	0.000
125	B	128	LYS	1	0.836	0.923	33.148	0.070	0.070	0.000	0.000	0.000	0.000
126	B	129	ASP	-1	-0.857	-0.921	36.213	-0.056	-0.056	0.000	0.000	0.000	0.000
127	B	130	LEU	0	-0.017	-0.006	28.990	0.001	0.001	0.000	0.000	0.000	0.000
128	B	131	LYS	1	0.937	0.967	31.005	0.097	0.097	0.000	0.000	0.000	0.000
129	B	132	SER	0	-0.042	-0.031	33.618	0.001	0.001	0.000	0.000	0.000	0.000
130	B	133	ILE	0	-0.013	-0.016	33.545	0.003	0.003	0.000	0.000	0.000	0.000
131	B	134	GLN	0	0.035	0.015	29.012	0.001	0.001	0.000	0.000	0.000	0.000
132	B	135	LYS	1	0.890	0.973	32.716	0.056	0.056	0.000	0.000	0.000	0.000
133	B	136	LYS	1	0.901	0.968	32.781	0.056	0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:PRO)