FMO DATABASE

FMODB ID: K99N3

Calculation Name: 5HYC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HYC

Chain ID: B

ChEMBL ID:

UniProt ID: G4NCW2

Base Structure: X-ray

Registration Date: 2023-06-21

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-932324.396027
FMO2-HF: Nuclear repulsion	884712.37715
FMO2-HF: Total energy	-47612.018877
FMO2-MP2: Total energy	-47749.364207

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:3:ALA)

Summations of interaction energy for fragment #1(B:3:ALA)

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.
-15.569	-8.432	2.971	-5.198	-4.909	-0.041

Interaction energy analysis for fragmet #1(B:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.004

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	5	GLY	0	0.036	0.025	3.800	-1.179	1.686	-0.030	-1.613	-1.221	0.004
4	B	6	PRO	0	-0.064	-0.031	6.631	0.207	0.207	0.000	0.000	0.000	0.000
5	B	7	SER	0	0.010	-0.026	9.343	-0.093	-0.093	0.000	0.000	0.000	0.000
6	B	8	PRO	0	-0.033	-0.004	11.946	0.094	0.094	0.000	0.000	0.000	0.000
7	B	9	ILE	0	0.003	0.015	15.118	0.066	0.066	0.000	0.000	0.000	0.000
8	B	10	PRO	0	0.028	0.027	15.432	-0.016	-0.016	0.000	0.000	0.000	0.000
9	B	11	THR	0	0.083	0.030	12.494	-0.005	-0.005	0.000	0.000	0.000	0.000
10	B	12	ASN	0	-0.013	-0.013	15.680	0.009	0.009	0.000	0.000	0.000	0.000
11	B	13	ARG	1	0.835	0.894	19.064	0.129	0.129	0.000	0.000	0.000	0.000
12	B	14	LEU	0	0.040	0.023	14.801	0.004	0.004	0.000	0.000	0.000	0.000
13	B	15	LYS	1	0.938	0.952	18.676	-0.026	-0.026	0.000	0.000	0.000	0.000
14	B	16	GLN	0	-0.023	-0.017	20.012	0.010	0.010	0.000	0.000	0.000	0.000
15	B	17	ILE	0	0.005	0.021	21.084	0.000	0.000	0.000	0.000	0.000	0.000
16	B	18	ALA	0	-0.014	-0.010	20.485	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	19	ALA	0	-0.006	-0.004	22.615	0.006	0.006	0.000	0.000	0.000	0.000
18	B	20	ASP	-1	-0.918	-0.960	25.009	-0.057	-0.057	0.000	0.000	0.000	0.000
19	B	21	ALA	0	0.018	0.009	25.266	0.001	0.001	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.076	-0.030	24.664	0.001	0.001	0.000	0.000	0.000	0.000
21	B	23	ASN	0	-0.001	-0.001	27.630	0.009	0.009	0.000	0.000	0.000	0.000
22	B	24	ASP	-1	-0.886	-0.926	30.513	-0.066	-0.066	0.000	0.000	0.000	0.000
23	B	25	ALA	0	-0.065	-0.015	30.023	0.002	0.002	0.000	0.000	0.000	0.000
24	B	26	ILE	0	-0.031	-0.040	29.163	0.004	0.004	0.000	0.000	0.000	0.000
25	B	27	GLY	0	0.018	0.007	32.654	0.008	0.008	0.000	0.000	0.000	0.000
26	B	28	SER	0	-0.056	-0.034	33.984	0.005	0.005	0.000	0.000	0.000	0.000
27	B	29	ALA	0	-0.046	-0.007	35.020	0.002	0.002	0.000	0.000	0.000	0.000
28	B	30	GLU	-1	-0.888	-0.941	36.844	-0.007	-0.007	0.000	0.000	0.000	0.000
29	B	31	PHE	0	-0.015	-0.002	36.386	0.004	0.004	0.000	0.000	0.000	0.000
30	B	32	TYR	0	-0.025	-0.036	30.491	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.803	-0.897	34.980	-0.035	-0.035	0.000	0.000	0.000	0.000
32	B	34	HIS	0	0.062	0.033	32.013	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	35	ALA	0	-0.015	-0.001	35.024	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	36	LYS	1	0.890	0.934	35.925	0.035	0.035	0.000	0.000	0.000	0.000
35	B	37	THR	0	-0.018	-0.008	30.580	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	38	GLU	-1	-0.930	-0.954	30.583	-0.106	-0.106	0.000	0.000	0.000	0.000
37	B	39	GLN	0	0.012	-0.002	31.142	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	40	TRP	0	0.007	0.001	30.702	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	41	ASN	0	0.045	0.005	25.259	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	42	HIS	0	-0.042	-0.003	27.150	-0.016	-0.016	0.000	0.000	0.000	0.000
41	B	43	GLN	0	0.004	-0.004	28.858	-0.008	-0.008	0.000	0.000	0.000	0.000
42	B	44	ILE	0	0.033	0.026	24.264	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	45	ILE	0	-0.011	-0.015	22.984	-0.013	-0.013	0.000	0.000	0.000	0.000
44	B	46	ASN	0	-0.002	-0.002	24.441	-0.030	-0.030	0.000	0.000	0.000	0.000
45	B	47	THR	0	-0.016	-0.009	26.886	-0.007	-0.007	0.000	0.000	0.000	0.000
46	B	48	ILE	0	0.008	0.004	20.517	-0.007	-0.007	0.000	0.000	0.000	0.000
47	B	49	LEU	0	0.012	0.007	21.101	-0.019	-0.019	0.000	0.000	0.000	0.000
48	B	50	LYS	1	0.944	0.980	23.077	0.152	0.152	0.000	0.000	0.000	0.000
49	B	51	ALA	0	-0.023	-0.025	24.062	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	52	VAL	0	0.029	0.012	18.985	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	53	ILE	0	-0.003	0.021	21.218	-0.021	-0.021	0.000	0.000	0.000	0.000
52	B	54	ALA	0	-0.051	-0.028	23.082	0.001	0.001	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.796	-0.857	22.538	-0.148	-0.148	0.000	0.000	0.000	0.000
54	B	56	SER	0	-0.034	-0.029	19.051	-0.013	-0.013	0.000	0.000	0.000	0.000
55	B	57	GLN	0	-0.045	-0.029	20.605	-0.049	-0.049	0.000	0.000	0.000	0.000
56	B	58	PRO	0	0.017	-0.004	22.386	0.021	0.021	0.000	0.000	0.000	0.000
57	B	59	SER	0	0.000	0.003	25.434	0.000	0.000	0.000	0.000	0.000	0.000
58	B	60	ASP	-1	-0.811	-0.873	28.645	-0.116	-0.116	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.071	-0.045	30.598	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	62	THR	0	-0.079	-0.052	28.306	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	63	THR	0	-0.029	-0.012	24.663	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	64	PRO	0	-0.022	-0.011	24.855	0.002	0.002	0.000	0.000	0.000	0.000
63	B	65	PRO	0	0.013	0.013	23.089	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	66	GLN	0	-0.010	-0.009	18.176	0.021	0.021	0.000	0.000	0.000	0.000
65	B	67	PHE	0	0.000	0.014	13.360	-0.071	-0.071	0.000	0.000	0.000	0.000
66	B	68	LYS	1	0.917	0.972	16.789	0.616	0.616	0.000	0.000	0.000	0.000
67	B	69	PHE	0	0.042	0.007	16.147	-0.084	-0.084	0.000	0.000	0.000	0.000
68	B	70	ALA	0	-0.023	-0.006	15.972	0.047	0.047	0.000	0.000	0.000	0.000
69	B	71	VAL	0	0.020	0.006	16.637	-0.029	-0.029	0.000	0.000	0.000	0.000
70	B	72	ASN	0	-0.046	-0.018	17.620	0.043	0.043	0.000	0.000	0.000	0.000
71	B	73	SER	0	0.046	0.009	19.395	0.010	0.010	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.019	-0.002	21.187	0.003	0.003	0.000	0.000	0.000	0.000
73	B	75	ILE	0	0.017	0.013	23.425	0.013	0.013	0.000	0.000	0.000	0.000
74	B	76	VAL	0	-0.025	-0.013	24.199	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	77	GLN	0	0.011	0.011	27.443	0.004	0.004	0.000	0.000	0.000	0.000
76	B	78	HIS	0	-0.084	-0.049	28.937	0.005	0.005	0.000	0.000	0.000	0.000
77	B	79	LEU	0	-0.063	-0.035	30.123	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	80	VAL	0	0.020	0.009	33.071	0.001	0.001	0.000	0.000	0.000	0.000
79	B	81	PRO	0	0.048	0.032	36.145	0.005	0.005	0.000	0.000	0.000	0.000
80	B	82	SER	0	-0.031	-0.014	37.186	0.000	0.000	0.000	0.000	0.000	0.000
81	B	112	ARG	1	0.998	0.985	23.966	-0.067	-0.067	0.000	0.000	0.000	0.000
82	B	113	GLY	0	-0.002	-0.008	25.198	0.005	0.005	0.000	0.000	0.000	0.000
83	B	114	MET	0	-0.017	0.002	21.308	-0.011	-0.011	0.000	0.000	0.000	0.000
84	B	115	HIS	0	-0.001	0.002	14.913	-0.019	-0.019	0.000	0.000	0.000	0.000
85	B	116	SER	0	0.004	0.009	17.048	-0.028	-0.028	0.000	0.000	0.000	0.000
86	B	117	ALA	0	-0.009	-0.009	12.034	0.052	0.052	0.000	0.000	0.000	0.000
87	B	118	THR	0	0.007	-0.025	10.329	0.004	0.004	0.000	0.000	0.000	0.000
88	B	119	GLY	0	0.001	0.014	7.689	0.051	0.051	0.000	0.000	0.000	0.000
89	B	120	ALA	0	-0.025	-0.019	6.732	0.102	0.102	0.000	0.000	0.000	0.000
90	B	121	PHE	0	-0.020	-0.002	6.520	-0.373	-0.373	0.000	0.000	0.000	0.000
91	B	122	TRP	0	0.006	-0.003	3.928	1.728	1.893	-0.001	-0.050	-0.114	0.000
92	B	123	ASN	0	-0.001	-0.001	7.680	-0.212	-0.212	0.000	0.000	0.000	0.000
93	B	124	ASP	-1	-0.804	-0.915	2.363	-16.480	-12.466	3.002	-3.500	-3.516	-0.045
94	B	125	LYS	1	0.887	0.953	4.156	1.524	1.617	0.000	-0.035	-0.058	0.000
95	B	126	THR	0	-0.083	-0.076	6.582	0.400	0.400	0.000	0.000	0.000	0.000
96	B	127	ASP	-1	-0.767	-0.880	8.293	-1.273	-1.273	0.000	0.000	0.000	0.000
97	B	128	GLY	0	0.027	0.023	6.970	-0.820	-0.820	0.000	0.000	0.000	0.000
98	B	129	MET	0	-0.032	-0.018	7.540	0.348	0.348	0.000	0.000	0.000	0.000
99	B	130	TRP	0	0.008	0.013	9.458	0.086	0.086	0.000	0.000	0.000	0.000
100	B	131	THR	0	-0.020	-0.010	12.134	-0.009	-0.009	0.000	0.000	0.000	0.000
101	B	132	TYR	0	-0.038	-0.045	14.439	0.051	0.051	0.000	0.000	0.000	0.000
102	B	133	LYS	1	0.772	0.874	17.855	-0.072	-0.072	0.000	0.000	0.000	0.000
103	B	134	HIS	0	0.015	0.019	20.751	0.010	0.010	0.000	0.000	0.000	0.000
104	B	135	GLU	-1	-0.878	-0.935	24.245	0.074	0.074	0.000	0.000	0.000	0.000
105	B	136	GLY	0	0.024	0.025	26.066	0.000	0.000	0.000	0.000	0.000	0.000
106	B	137	ASP	-1	-0.832	-0.903	29.782	0.025	0.025	0.000	0.000	0.000	0.000
107	B	138	GLU	-1	-0.959	-1.002	32.422	0.030	0.030	0.000	0.000	0.000	0.000
108	B	139	SER	0	-0.099	-0.067	35.054	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	140	LYS	1	0.855	0.937	31.889	0.013	0.013	0.000	0.000	0.000	0.000
110	B	141	GLY	0	0.039	0.012	33.850	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	142	MET	0	-0.067	-0.031	30.008	-0.007	-0.007	0.000	0.000	0.000	0.000
112	B	143	ASP	-1	-0.774	-0.846	24.919	0.030	0.030	0.000	0.000	0.000	0.000
113	B	144	VAL	0	-0.009	-0.014	23.533	-0.011	-0.011	0.000	0.000	0.000	0.000
114	B	145	VAL	0	-0.038	-0.010	18.441	0.014	0.014	0.000	0.000	0.000	0.000
115	B	146	VAL	0	0.010	0.002	18.669	-0.022	-0.022	0.000	0.000	0.000	0.000
116	B	147	MET	0	-0.014	0.009	13.220	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	148	LEU	0	-0.031	-0.007	14.533	0.005	0.005	0.000	0.000	0.000	0.000
118	B	149	ILE	0	0.021	0.000	10.990	-0.076	-0.076	0.000	0.000	0.000	0.000
119	B	150	TRP	0	0.007	0.010	9.138	0.192	0.192	0.000	0.000	0.000	0.000
120	B	151	ILE	0	-0.033	-0.025	11.141	-0.225	-0.225	0.000	0.000	0.000	0.000
121	B	152	ALA	0	0.020	0.019	12.919	0.173	0.173	0.000	0.000	0.000	0.000
122	B	153	VAL	0	-0.050	-0.039	14.661	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ALA)