FMO DATABASE

FMODB ID: YNN92

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1187627.918308
FMO2-HF: Nuclear repulsion	1133192.773108
FMO2-HF: Total energy	-54435.1452
FMO2-MP2: Total energy	-54595.860678

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.
-13.058	-4.24	6.11	-4.931	-9.997	-0.019

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 : -0.003 / q_NPA : 0.010

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	B	6	MET	0	0.060	0.028	3.623	-2.186	-0.428	0.001	-0.984	-0.775	0.004
4	B	7	GLU	-1	-0.792	-0.872	6.109	0.013	0.013	0.000	0.000	0.000	0.000
5	B	8	ASP	-1	-0.745	-0.825	2.823	-2.284	-0.463	0.598	-1.070	-1.349	-0.008
6	B	9	TYR	0	0.025	0.010	2.657	-2.591	-0.444	1.640	-0.935	-2.851	-0.004
7	B	10	ILE	0	-0.035	-0.010	4.897	0.004	0.057	-0.001	-0.004	-0.048	0.000
8	B	11	LYS	1	0.815	0.886	6.400	0.512	0.512	0.000	0.000	0.000	0.000
9	B	12	GLN	0	0.041	0.013	5.918	0.218	0.218	0.000	0.000	0.000	0.000
10	B	13	ILE	0	-0.043	-0.032	7.933	0.073	0.073	0.000	0.000	0.000	0.000
11	B	14	TYR	0	-0.102	-0.083	10.076	0.063	0.063	0.000	0.000	0.000	0.000
12	B	15	MET	0	0.035	0.018	8.918	0.058	0.058	0.000	0.000	0.000	0.000
13	B	16	LEU	0	0.006	0.010	10.046	0.039	0.039	0.000	0.000	0.000	0.000
14	B	17	ILE	0	-0.063	-0.031	13.316	0.048	0.048	0.000	0.000	0.000	0.000
15	B	18	GLU	-1	-0.817	-0.889	15.684	-0.158	-0.158	0.000	0.000	0.000	0.000
16	B	19	GLU	-1	-0.921	-0.952	14.380	-0.395	-0.395	0.000	0.000	0.000	0.000
17	B	20	LYS	1	0.829	0.910	14.284	0.430	0.430	0.000	0.000	0.000	0.000
18	B	21	GLY	0	-0.010	0.009	18.758	0.018	0.018	0.000	0.000	0.000	0.000
19	B	22	TYR	0	-0.082	-0.050	16.216	0.007	0.007	0.000	0.000	0.000	0.000
20	B	23	ALA	0	0.057	0.025	11.647	-0.027	-0.027	0.000	0.000	0.000	0.000
21	B	24	ARG	1	0.856	0.909	13.353	0.329	0.329	0.000	0.000	0.000	0.000
22	B	25	VAL	0	0.029	-0.005	10.254	-0.058	-0.058	0.000	0.000	0.000	0.000
23	B	26	SER	0	0.001	-0.015	9.746	-0.067	-0.067	0.000	0.000	0.000	0.000
24	B	27	ASP	-1	-0.718	-0.808	10.723	-0.454	-0.454	0.000	0.000	0.000	0.000
25	B	28	ILE	0	0.019	0.006	5.783	-0.082	-0.082	0.000	0.000	0.000	0.000
26	B	29	ALA	0	-0.054	-0.028	6.037	-0.271	-0.271	0.000	0.000	0.000	0.000
27	B	30	GLU	-1	-0.930	-0.967	6.859	-0.781	-0.781	0.000	0.000	0.000	0.000
28	B	31	ALA	0	0.020	0.009	8.002	-0.129	-0.129	0.000	0.000	0.000	0.000
29	B	32	LEU	0	-0.057	-0.026	2.309	-1.410	-0.669	2.661	-0.822	-2.580	-0.003
30	B	33	ALA	0	0.008	0.019	3.082	-3.020	-1.599	0.118	-0.735	-0.804	-0.007
31	B	34	VAL	0	-0.048	-0.012	2.500	-0.715	0.034	1.094	-0.360	-1.484	-0.001
32	B	35	HIS	0	0.058	0.022	5.526	0.184	0.184	0.000	0.000	0.000	0.000
33	B	36	PRO	0	0.093	0.025	7.546	0.018	0.018	0.000	0.000	0.000	0.000
34	B	37	SER	0	-0.008	0.013	9.681	0.023	0.023	0.000	0.000	0.000	0.000
35	B	38	SER	0	-0.005	-0.012	5.726	0.136	0.136	0.000	0.000	0.000	0.000
36	B	39	VAL	0	0.032	0.030	5.232	0.092	0.092	0.000	0.000	0.000	0.000
37	B	40	THR	0	-0.039	-0.028	6.891	0.080	0.080	0.000	0.000	0.000	0.000
38	B	41	LYS	1	0.932	0.964	9.153	-0.209	-0.209	0.000	0.000	0.000	0.000
39	B	42	MET	0	-0.011	0.010	4.515	0.014	0.142	-0.001	-0.021	-0.106	0.000
40	B	43	VAL	0	0.019	0.006	8.384	0.011	0.011	0.000	0.000	0.000	0.000
41	B	44	GLN	0	0.046	0.006	10.427	0.008	0.008	0.000	0.000	0.000	0.000
42	B	45	LYS	1	0.850	0.910	8.342	-0.321	-0.321	0.000	0.000	0.000	0.000
43	B	46	LEU	0	-0.013	-0.011	7.501	0.011	0.011	0.000	0.000	0.000	0.000
44	B	47	ASP	-1	-0.888	-0.940	11.908	-0.055	-0.055	0.000	0.000	0.000	0.000
45	B	48	LYS	1	0.884	0.938	15.271	-0.052	-0.052	0.000	0.000	0.000	0.000
46	B	49	ASP	-1	-0.882	-0.920	13.749	0.104	0.104	0.000	0.000	0.000	0.000
47	B	50	GLU	-1	-0.823	-0.904	15.879	0.017	0.017	0.000	0.000	0.000	0.000
48	B	51	TYR	0	0.007	0.011	12.820	-0.016	-0.016	0.000	0.000	0.000	0.000
49	B	52	LEU	0	-0.048	-0.031	11.439	-0.028	-0.028	0.000	0.000	0.000	0.000
50	B	53	ILE	0	0.029	0.028	15.499	0.021	0.021	0.000	0.000	0.000	0.000
51	B	54	TYR	0	-0.015	-0.022	14.534	-0.016	-0.016	0.000	0.000	0.000	0.000
52	B	55	GLU	-1	-0.850	-0.906	17.134	-0.054	-0.054	0.000	0.000	0.000	0.000
53	B	56	LYS	1	0.905	0.940	15.502	0.077	0.077	0.000	0.000	0.000	0.000
54	B	57	TYR	0	0.016	0.013	19.533	-0.010	-0.010	0.000	0.000	0.000	0.000
55	B	58	ARG	1	0.837	0.885	20.290	0.106	0.106	0.000	0.000	0.000	0.000
56	B	59	GLY	0	0.004	0.032	18.449	-0.017	-0.017	0.000	0.000	0.000	0.000
57	B	60	LEU	0	-0.009	0.000	11.491	0.012	0.012	0.000	0.000	0.000	0.000
58	B	61	VAL	0	0.002	0.007	16.244	-0.013	-0.013	0.000	0.000	0.000	0.000
59	B	62	LEU	0	0.019	0.024	12.236	0.020	0.020	0.000	0.000	0.000	0.000
60	B	63	THR	0	0.003	-0.020	16.188	0.007	0.007	0.000	0.000	0.000	0.000
61	B	64	SER	0	0.006	-0.017	18.364	-0.009	-0.009	0.000	0.000	0.000	0.000
62	B	65	LYS	1	0.802	0.889	16.717	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	66	GLY	0	0.070	0.022	14.445	0.001	0.001	0.000	0.000	0.000	0.000
64	B	67	LYS	1	0.897	0.955	14.695	0.118	0.118	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.942	0.981	17.005	0.034	0.034	0.000	0.000	0.000	0.000
66	B	69	ILE	0	0.002	0.008	12.613	0.002	0.002	0.000	0.000	0.000	0.000
67	B	70	GLY	0	0.048	0.020	12.339	-0.005	-0.005	0.000	0.000	0.000	0.000
68	B	71	LYS	1	0.900	0.953	13.369	0.135	0.135	0.000	0.000	0.000	0.000
69	B	72	ARG	1	0.825	0.899	16.419	0.025	0.025	0.000	0.000	0.000	0.000
70	B	73	LEU	0	-0.031	-0.011	9.666	0.013	0.013	0.000	0.000	0.000	0.000
71	B	74	VAL	0	0.037	0.016	12.035	-0.010	-0.010	0.000	0.000	0.000	0.000
72	B	75	TYR	0	-0.008	-0.001	13.528	0.009	0.009	0.000	0.000	0.000	0.000
73	B	76	ARG	1	0.777	0.848	9.338	0.025	0.025	0.000	0.000	0.000	0.000
74	B	77	HIS	1	0.805	0.901	10.340	0.333	0.333	0.000	0.000	0.000	0.000
75	B	78	GLU	-1	-0.850	-0.943	13.564	-0.237	-0.237	0.000	0.000	0.000	0.000
76	B	79	LEU	0	-0.002	0.008	16.702	0.013	0.013	0.000	0.000	0.000	0.000
77	B	80	LEU	0	-0.036	-0.021	13.767	0.018	0.018	0.000	0.000	0.000	0.000
78	B	81	GLU	-1	-0.757	-0.862	14.439	-0.245	-0.245	0.000	0.000	0.000	0.000
79	B	82	GLN	0	-0.066	-0.032	17.778	0.007	0.007	0.000	0.000	0.000	0.000
80	B	83	PHE	0	0.017	-0.001	19.569	0.010	0.010	0.000	0.000	0.000	0.000
81	B	84	LEU	0	-0.013	-0.010	16.626	0.009	0.009	0.000	0.000	0.000	0.000
82	B	85	ARG	1	0.799	0.848	17.924	0.167	0.167	0.000	0.000	0.000	0.000
83	B	86	ILE	0	-0.060	-0.020	22.783	0.005	0.005	0.000	0.000	0.000	0.000
84	B	87	ILE	0	-0.083	-0.049	22.282	0.006	0.006	0.000	0.000	0.000	0.000
85	B	88	GLY	0	-0.044	-0.016	25.294	0.007	0.007	0.000	0.000	0.000	0.000
86	B	89	VAL	0	-0.044	-0.014	19.598	0.004	0.004	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.812	-0.910	22.446	-0.109	-0.109	0.000	0.000	0.000	0.000
88	B	91	GLU	-1	-0.763	-0.855	19.650	-0.161	-0.161	0.000	0.000	0.000	0.000
89	B	92	GLU	-1	-0.918	-0.948	18.524	-0.158	-0.158	0.000	0.000	0.000	0.000
90	B	93	LYS	1	0.736	0.857	16.849	0.083	0.083	0.000	0.000	0.000	0.000
91	B	94	ILE	0	0.055	0.040	15.636	-0.009	-0.009	0.000	0.000	0.000	0.000
92	B	95	TYR	0	-0.016	-0.021	8.133	-0.043	-0.043	0.000	0.000	0.000	0.000
93	B	96	ASN	0	-0.044	-0.032	11.173	-0.081	-0.081	0.000	0.000	0.000	0.000
94	B	97	ASP	-1	-0.862	-0.935	11.557	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	98	VAL	0	-0.024	-0.015	11.730	0.050	0.050	0.000	0.000	0.000	0.000
96	B	99	GLU	-1	-0.770	-0.864	6.957	-0.443	-0.443	0.000	0.000	0.000	0.000
97	B	100	GLY	0	-0.019	0.007	8.584	0.156	0.156	0.000	0.000	0.000	0.000
98	B	101	ILE	0	-0.019	-0.010	10.805	0.090	0.090	0.000	0.000	0.000	0.000
99	B	102	GLU	-1	-0.760	-0.867	8.950	-0.199	-0.199	0.000	0.000	0.000	0.000
100	B	103	HIS	1	0.766	0.871	5.152	-0.068	-0.068	0.000	0.000	0.000	0.000
101	B	104	HIS	0	-0.080	-0.048	9.611	0.196	0.196	0.000	0.000	0.000	0.000
102	B	105	LEU	0	-0.015	0.009	12.924	-0.016	-0.016	0.000	0.000	0.000	0.000
103	B	106	SER	0	0.006	-0.004	15.213	-0.006	-0.006	0.000	0.000	0.000	0.000
104	B	107	TRP	0	0.075	0.008	14.438	-0.020	-0.020	0.000	0.000	0.000	0.000
105	B	108	ASN	0	0.023	0.021	18.539	-0.022	-0.022	0.000	0.000	0.000	0.000
106	B	109	SER	0	0.007	0.009	18.853	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	110	ILE	0	0.012	0.016	15.035	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	111	ASP	-1	-0.815	-0.898	19.016	-0.011	-0.011	0.000	0.000	0.000	0.000
109	B	112	ARG	1	0.764	0.852	22.282	-0.022	-0.022	0.000	0.000	0.000	0.000
110	B	113	ILE	0	0.001	0.005	19.139	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	114	GLY	0	0.021	0.015	22.510	-0.009	-0.009	0.000	0.000	0.000	0.000
112	B	115	ASP	-1	-0.811	-0.877	23.753	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	116	LEU	0	-0.041	-0.015	24.957	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	117	VAL	0	0.015	0.009	22.595	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	118	GLN	0	-0.039	-0.022	25.952	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	119	TYR	0	-0.019	-0.007	28.890	0.000	0.000	0.000	0.000	0.000	0.000
117	B	120	PHE	0	-0.020	-0.030	28.112	0.002	0.002	0.000	0.000	0.000	0.000
118	B	121	GLU	-1	-0.924	-0.962	27.098	-0.066	-0.066	0.000	0.000	0.000	0.000
119	B	122	GLU	-1	-0.895	-0.922	30.702	-0.019	-0.019	0.000	0.000	0.000	0.000
120	B	123	ASP	-1	-0.849	-0.925	34.004	-0.020	-0.020	0.000	0.000	0.000	0.000
121	B	124	ASP	-1	-0.780	-0.871	34.422	-0.044	-0.044	0.000	0.000	0.000	0.000
122	B	125	ALA	0	-0.011	0.004	35.913	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	126	ARG	1	0.852	0.914	34.160	0.018	0.018	0.000	0.000	0.000	0.000
124	B	127	LYS	1	0.927	0.947	30.997	0.052	0.052	0.000	0.000	0.000	0.000
125	B	128	LYS	1	0.787	0.878	33.150	0.034	0.034	0.000	0.000	0.000	0.000
126	B	129	ASP	-1	-0.882	-0.931	36.191	-0.015	-0.015	0.000	0.000	0.000	0.000
127	B	130	LEU	0	-0.005	0.001	28.504	0.002	0.002	0.000	0.000	0.000	0.000
128	B	131	LYS	1	0.938	0.975	30.957	0.046	0.046	0.000	0.000	0.000	0.000
129	B	132	SER	0	-0.042	-0.038	33.443	0.000	0.000	0.000	0.000	0.000	0.000
130	B	133	ILE	0	0.000	-0.001	32.952	0.002	0.002	0.000	0.000	0.000	0.000
131	B	134	GLN	0	0.023	0.002	28.683	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	135	LYS	1	0.823	0.937	32.514	0.017	0.017	0.000	0.000	0.000	0.000
133	B	136	LYS	1	0.935	0.985	32.385	0.007	0.007	0.000	0.000	0.000	0.000

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