FMO DATABASE

FMODB ID: 76ZLK

Calculation Name: 2HY5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HY5

Chain ID: A

ChEMBL ID:

UniProt ID: O87896

Base Structure: X-ray

Registration Date: 2023-09-23

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1142424.922277
FMO2-HF: Nuclear repulsion	1091429.495534
FMO2-HF: Total energy	-50995.426743
FMO2-MP2: Total energy	-51145.42102

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:1:MET)

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

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.
-33.832	-28.548	19.254	-10.002	-14.536	-0.073

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.030

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	3	PHE	0	-0.024	-0.030	2.826	0.538	3.656	0.236	-1.367	-1.987	0.001
4	A	4	ALA	0	0.036	0.029	5.971	-0.025	-0.025	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.025	-0.014	8.723	0.347	0.347	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.014	-0.010	11.751	-0.032	-0.032	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.004	0.003	15.255	0.086	0.086	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.035	0.007	18.100	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.847	-0.928	21.353	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.018	0.013	23.231	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.006	-0.003	24.889	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.000	-0.028	25.825	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.036	-0.001	27.755	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	HIS	1	0.866	0.909	24.706	0.047	0.047	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.028	0.011	21.509	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.039	0.033	19.798	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.029	-0.006	18.618	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.768	-0.879	18.829	-0.196	-0.196	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.032	-0.023	17.272	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.010	0.010	14.414	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.016	0.011	13.975	-0.094	-0.094	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.008	-0.011	15.033	-0.106	-0.106	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.053	-0.013	7.487	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.026	-0.002	10.459	-0.145	-0.145	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.847	0.913	10.544	0.149	0.149	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.013	0.013	11.418	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.060	-0.034	6.495	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.021	0.001	6.739	-0.547	-0.547	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.831	-0.894	8.863	-0.478	-0.478	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.850	0.923	6.595	0.013	0.013	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.001	0.011	6.618	0.297	0.297	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.048	-0.004	1.977	-8.274	-12.201	11.965	-3.985	-4.053	-0.029
33	A	33	GLU	-1	-0.767	-0.868	3.567	-2.337	-1.707	0.002	-0.164	-0.468	0.000
34	A	34	ILE	0	-0.028	-0.009	5.626	-0.691	-0.691	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.015	0.002	8.148	0.420	0.420	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.791	0.873	9.687	1.352	1.352	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.018	0.010	12.045	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.002	-0.015	14.392	0.079	0.079	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.025	0.007	16.952	0.066	0.066	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.029	-0.014	20.046	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.022	0.011	22.118	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.771	-0.892	25.275	-0.122	-0.122	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.009	0.026	22.288	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.028	-0.016	23.225	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.008	0.005	24.825	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.070	-0.034	22.497	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.039	0.011	23.984	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.008	0.008	25.409	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.871	0.904	28.823	0.218	0.218	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.030	-0.020	30.637	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.039	0.004	29.613	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.001	-0.016	32.554	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.026	-0.005	29.995	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.026	0.007	32.964	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.001	-0.015	32.960	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.953	-0.956	33.051	-0.081	-0.081	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.788	-0.873	28.991	-0.090	-0.090	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.707	0.831	24.594	0.094	0.094	0.000	0.000	0.000	0.000
59	A	59	HIS	0	0.072	0.049	26.838	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.015	-0.022	22.479	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.005	0.005	23.137	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	62	ASN	0	0.011	-0.012	23.832	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.948	1.005	20.601	0.207	0.207	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.017	-0.022	14.811	-0.076	-0.076	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.036	-0.014	19.260	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.908	-0.959	21.024	-0.362	-0.362	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.048	-0.016	13.943	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.004	-0.025	16.296	-0.105	-0.105	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.838	-0.902	17.411	-0.568	-0.568	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.039	-0.013	16.121	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.032	-0.033	11.735	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.947	-0.956	13.225	-1.044	-1.044	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.042	-0.011	11.888	-0.116	-0.116	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.748	-0.833	14.364	-0.724	-0.724	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.028	-0.011	15.774	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.012	-0.017	17.793	0.067	0.067	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.011	19.852	0.021	0.021	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.052	-0.006	22.598	0.013	0.013	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.091	0.033	23.869	0.025	0.025	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.019	0.016	27.084	0.021	0.021	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.045	-0.041	25.891	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.041	0.021	27.441	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.052	-0.036	29.022	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.865	0.930	30.958	0.133	0.133	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.810	0.888	28.597	0.142	0.142	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.025	0.049	32.380	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.055	-0.010	27.528	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.020	-0.022	30.858	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.791	-0.900	29.331	-0.286	-0.286	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.780	-0.912	31.902	-0.218	-0.218	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.009	0.010	32.829	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.849	-0.926	31.305	-0.197	-0.197	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.020	0.014	34.307	0.015	0.015	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.042	-0.003	37.347	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.948	0.962	32.351	0.222	0.222	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.059	-0.033	34.593	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.014	0.011	38.970	0.009	0.009	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.795	0.891	37.531	0.140	0.140	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.887	-0.942	40.770	-0.128	-0.128	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.004	-0.003	39.097	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.048	-0.023	33.897	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.044	-0.043	32.237	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.008	0.035	26.019	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	HIS	0	0.029	0.012	26.000	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.015	-0.012	26.648	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.818	0.911	20.619	0.522	0.522	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.039	-0.007	21.237	-0.059	-0.059	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.839	0.894	18.057	0.719	0.719	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.016	0.016	23.113	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.001	-0.008	22.002	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.030	0.015	23.780	0.029	0.029	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.058	0.008	20.664	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.003	0.003	19.913	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.032	0.021	17.991	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.013	0.029	14.945	-0.108	-0.108	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.010	-0.018	14.664	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.822	-0.906	14.664	-1.015	-1.015	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.043	0.012	11.614	-0.109	-0.109	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.055	-0.026	10.171	-0.212	-0.212	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.071	-0.027	10.383	0.055	0.055	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.043	-0.017	10.000	-0.148	-0.148	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.060	-0.016	6.303	-0.581	-0.581	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.811	-0.896	2.341	-13.657	-9.379	4.522	-3.710	-5.091	-0.044
124	A	124	ARG	1	0.833	0.903	2.420	-5.592	-4.407	2.529	-0.776	-2.937	-0.001
125	A	125	LEU	0	0.035	0.025	6.036	-0.786	-0.786	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.032	-0.016	8.097	0.306	0.306	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.008	-0.009	10.885	-0.203	-0.203	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.002	0.004	12.083	0.092	0.092	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.002	-0.024	16.971	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.863	-0.894	20.635	0.037	0.037	0.000	0.000	0.000	0.000

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