FMO DATABASE

FMODB ID: QYYQY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-932857.195913
FMO2-HF: Nuclear repulsion	885245.869652
FMO2-HF: Total energy	-47611.326262
FMO2-MP2: Total energy	-47748.703387

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.
-8.417	-3.675	1.173	-2.992	-2.922	-0.008

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 : 0.016 / q_NPA : 0.001

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	0.034	0.028	3.800	-0.979	1.576	-0.028	-1.434	-1.092	0.002
4	B	6	PRO	0	-0.069	-0.032	6.493	0.233	0.233	0.000	0.000	0.000	0.000
5	B	7	SER	0	-0.051	-0.089	9.247	-0.046	-0.046	0.000	0.000	0.000	0.000
6	B	8	PRO	0	-0.019	0.001	11.935	0.082	0.082	0.000	0.000	0.000	0.000
7	B	9	ILE	0	0.040	0.032	15.002	0.067	0.067	0.000	0.000	0.000	0.000
8	B	10	PRO	0	0.045	0.071	15.424	-0.018	-0.018	0.000	0.000	0.000	0.000
9	B	11	THR	0	0.081	0.028	12.489	0.003	0.003	0.000	0.000	0.000	0.000
10	B	12	ASN	0	0.004	-0.007	15.677	0.015	0.015	0.000	0.000	0.000	0.000
11	B	13	ARG	1	0.851	0.927	19.042	0.124	0.124	0.000	0.000	0.000	0.000
12	B	14	LEU	0	0.038	0.021	14.798	0.007	0.007	0.000	0.000	0.000	0.000
13	B	15	LYS	1	0.948	0.956	18.725	-0.057	-0.057	0.000	0.000	0.000	0.000
14	B	16	GLN	0	-0.019	-0.018	20.020	0.007	0.007	0.000	0.000	0.000	0.000
15	B	17	ILE	0	0.007	0.024	20.909	0.000	0.000	0.000	0.000	0.000	0.000
16	B	18	ALA	0	-0.025	-0.013	20.499	0.000	0.000	0.000	0.000	0.000	0.000
17	B	19	ALA	0	-0.014	-0.013	22.630	0.007	0.007	0.000	0.000	0.000	0.000
18	B	20	ASP	-1	-0.919	-0.953	25.023	-0.046	-0.046	0.000	0.000	0.000	0.000
19	B	21	ALA	0	0.022	0.012	25.322	0.001	0.001	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.070	-0.026	24.613	0.004	0.004	0.000	0.000	0.000	0.000
21	B	23	ASN	0	0.007	-0.001	27.676	0.009	0.009	0.000	0.000	0.000	0.000
22	B	24	ASP	-1	-0.882	-0.919	30.534	-0.056	-0.056	0.000	0.000	0.000	0.000
23	B	25	ALA	0	-0.078	-0.025	30.144	0.002	0.002	0.000	0.000	0.000	0.000
24	B	26	ILE	0	-0.017	-0.034	29.579	0.004	0.004	0.000	0.000	0.000	0.000
25	B	27	GLY	0	-0.002	-0.002	32.767	0.008	0.008	0.000	0.000	0.000	0.000
26	B	28	SER	0	-0.057	-0.034	34.004	0.005	0.005	0.000	0.000	0.000	0.000
27	B	29	ALA	0	-0.050	-0.010	35.192	0.001	0.001	0.000	0.000	0.000	0.000
28	B	30	GLU	-1	-0.895	-0.957	36.989	0.005	0.005	0.000	0.000	0.000	0.000
29	B	31	PHE	0	-0.005	0.004	36.534	0.004	0.004	0.000	0.000	0.000	0.000
30	B	32	TYR	0	-0.037	-0.035	30.611	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.858	-0.937	35.120	-0.020	-0.020	0.000	0.000	0.000	0.000
32	B	34	HIS	0	0.056	0.024	32.065	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	35	ALA	0	-0.007	0.003	35.106	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	36	LYS	1	0.961	0.988	36.002	0.022	0.022	0.000	0.000	0.000	0.000
35	B	37	THR	0	-0.010	-0.005	30.654	-0.007	-0.007	0.000	0.000	0.000	0.000
36	B	38	GLU	-1	-0.926	-0.953	30.649	-0.085	-0.085	0.000	0.000	0.000	0.000
37	B	39	GLN	0	0.022	0.000	31.179	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	40	TRP	0	-0.007	-0.005	30.727	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	41	ASN	0	0.078	0.024	26.006	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	42	HIS	0	-0.048	-0.006	27.184	-0.017	-0.017	0.000	0.000	0.000	0.000
41	B	43	GLN	0	-0.007	-0.011	28.871	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	44	ILE	0	0.022	0.017	24.332	-0.009	-0.009	0.000	0.000	0.000	0.000
43	B	45	ILE	0	-0.007	-0.013	22.997	-0.013	-0.013	0.000	0.000	0.000	0.000
44	B	46	ASN	0	0.006	0.002	24.440	-0.030	-0.030	0.000	0.000	0.000	0.000
45	B	47	THR	0	-0.011	0.000	26.871	-0.009	-0.009	0.000	0.000	0.000	0.000
46	B	48	ILE	0	0.009	0.002	20.547	-0.008	-0.008	0.000	0.000	0.000	0.000
47	B	49	LEU	0	0.003	0.004	20.906	-0.021	-0.021	0.000	0.000	0.000	0.000
48	B	50	LYS	1	0.976	0.989	23.050	0.133	0.133	0.000	0.000	0.000	0.000
49	B	51	ALA	0	-0.032	-0.025	24.073	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	52	VAL	0	0.021	0.007	19.326	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	53	ILE	0	-0.017	-0.001	21.217	-0.024	-0.024	0.000	0.000	0.000	0.000
52	B	54	ALA	0	-0.050	-0.035	23.082	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.826	-0.897	22.410	-0.149	-0.149	0.000	0.000	0.000	0.000
54	B	56	SER	0	-0.033	0.000	18.788	-0.018	-0.018	0.000	0.000	0.000	0.000
55	B	57	GLN	0	-0.063	-0.040	20.469	-0.035	-0.035	0.000	0.000	0.000	0.000
56	B	58	PRO	0	0.025	0.004	22.241	0.023	0.023	0.000	0.000	0.000	0.000
57	B	59	SER	0	0.002	0.003	25.301	0.002	0.002	0.000	0.000	0.000	0.000
58	B	60	ASP	-1	-0.814	-0.874	28.440	-0.119	-0.119	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.070	-0.045	30.483	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	62	THR	0	-0.087	-0.056	28.005	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	63	THR	0	-0.034	-0.016	24.584	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	64	PRO	0	-0.024	-0.011	24.749	0.002	0.002	0.000	0.000	0.000	0.000
63	B	65	PRO	0	0.042	0.033	23.066	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	66	GLN	0	-0.007	-0.014	18.353	0.013	0.013	0.000	0.000	0.000	0.000
65	B	67	PHE	0	-0.005	0.010	13.151	-0.073	-0.073	0.000	0.000	0.000	0.000
66	B	68	LYS	1	0.931	0.976	16.654	0.579	0.579	0.000	0.000	0.000	0.000
67	B	69	PHE	0	0.038	0.006	16.017	-0.078	-0.078	0.000	0.000	0.000	0.000
68	B	70	ALA	0	-0.018	-0.003	15.921	0.045	0.045	0.000	0.000	0.000	0.000
69	B	71	VAL	0	0.023	0.007	16.609	-0.024	-0.024	0.000	0.000	0.000	0.000
70	B	72	ASN	0	-0.039	-0.016	17.678	0.039	0.039	0.000	0.000	0.000	0.000
71	B	73	SER	0	0.033	0.006	19.457	0.012	0.012	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.028	-0.011	21.173	0.001	0.001	0.000	0.000	0.000	0.000
73	B	75	ILE	0	0.002	0.006	23.524	0.013	0.013	0.000	0.000	0.000	0.000
74	B	76	VAL	0	-0.030	-0.016	24.396	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	77	GLN	0	0.002	0.005	27.588	0.004	0.004	0.000	0.000	0.000	0.000
76	B	78	HIS	0	-0.075	-0.045	29.133	0.005	0.005	0.000	0.000	0.000	0.000
77	B	79	LEU	0	-0.069	-0.042	30.611	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	80	VAL	0	0.025	0.014	33.265	0.001	0.001	0.000	0.000	0.000	0.000
79	B	81	PRO	0	0.054	0.031	36.356	0.006	0.006	0.000	0.000	0.000	0.000
80	B	82	SER	0	-0.035	-0.015	37.404	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	112	ARG	1	0.974	0.957	24.492	-0.098	-0.098	0.000	0.000	0.000	0.000
82	B	113	GLY	0	0.006	0.005	25.419	0.007	0.007	0.000	0.000	0.000	0.000
83	B	114	MET	0	-0.001	0.017	21.620	-0.014	-0.014	0.000	0.000	0.000	0.000
84	B	115	HIS	0	-0.004	0.002	15.102	-0.025	-0.025	0.000	0.000	0.000	0.000
85	B	116	SER	0	0.009	0.009	17.199	-0.027	-0.027	0.000	0.000	0.000	0.000
86	B	117	ALA	0	-0.015	-0.014	12.161	0.060	0.060	0.000	0.000	0.000	0.000
87	B	118	THR	0	0.013	-0.006	10.011	-0.016	-0.016	0.000	0.000	0.000	0.000
88	B	119	GLY	0	-0.004	0.012	7.747	0.114	0.114	0.000	0.000	0.000	0.000
89	B	120	ALA	0	-0.016	-0.020	6.687	0.039	0.039	0.000	0.000	0.000	0.000
90	B	121	PHE	0	-0.023	0.002	6.394	-0.317	-0.317	0.000	0.000	0.000	0.000
91	B	122	TRP	0	0.000	0.006	3.827	1.751	1.943	-0.001	-0.056	-0.135	0.000
92	B	123	ASN	0	-0.013	-0.009	7.769	-0.288	-0.288	0.000	0.000	0.000	0.000
93	B	124	ASP	-1	-0.829	-0.926	2.249	-9.235	-7.371	1.200	-1.449	-1.615	-0.010
94	B	125	LYS	1	0.898	0.959	3.987	1.217	1.348	0.002	-0.053	-0.080	0.000
95	B	126	THR	0	-0.081	-0.080	6.422	0.393	0.393	0.000	0.000	0.000	0.000
96	B	127	ASP	-1	-0.745	-0.865	8.084	-1.265	-1.265	0.000	0.000	0.000	0.000
97	B	128	GLY	0	0.015	0.004	6.970	-0.863	-0.863	0.000	0.000	0.000	0.000
98	B	129	MET	0	-0.027	-0.020	7.430	0.362	0.362	0.000	0.000	0.000	0.000
99	B	130	TRP	0	0.009	0.015	9.476	0.088	0.088	0.000	0.000	0.000	0.000
100	B	131	THR	0	-0.030	-0.014	12.153	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	132	TYR	0	-0.026	-0.027	14.574	0.043	0.043	0.000	0.000	0.000	0.000
102	B	133	LYS	1	0.938	0.978	17.878	-0.128	-0.128	0.000	0.000	0.000	0.000
103	B	134	HIS	0	0.009	0.004	20.800	0.010	0.010	0.000	0.000	0.000	0.000
104	B	135	GLU	-1	-0.962	-0.990	24.269	0.107	0.107	0.000	0.000	0.000	0.000
105	B	136	GLY	0	0.014	0.017	26.092	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	137	ASP	-1	-0.860	-0.937	29.828	0.042	0.042	0.000	0.000	0.000	0.000
107	B	138	GLU	-1	-0.944	-1.001	32.448	0.044	0.044	0.000	0.000	0.000	0.000
108	B	139	SER	0	-0.091	-0.038	35.164	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	140	LYS	1	0.858	0.953	31.777	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	141	GLY	0	0.046	0.013	34.049	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	142	MET	0	-0.075	-0.037	30.241	-0.006	-0.006	0.000	0.000	0.000	0.000
112	B	143	ASP	-1	-0.828	-0.871	25.182	0.057	0.057	0.000	0.000	0.000	0.000
113	B	144	VAL	0	-0.006	-0.015	23.523	-0.012	-0.012	0.000	0.000	0.000	0.000
114	B	145	VAL	0	-0.044	-0.014	18.707	0.016	0.016	0.000	0.000	0.000	0.000
115	B	146	VAL	0	0.012	0.001	18.703	-0.023	-0.023	0.000	0.000	0.000	0.000
116	B	147	MET	0	-0.013	0.002	13.228	0.007	0.007	0.000	0.000	0.000	0.000
117	B	148	LEU	0	-0.030	-0.007	14.502	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	149	ILE	0	0.015	0.003	11.183	-0.060	-0.060	0.000	0.000	0.000	0.000
119	B	150	TRP	0	-0.006	0.003	9.158	0.212	0.212	0.000	0.000	0.000	0.000
120	B	151	ILE	0	-0.029	-0.019	10.928	-0.216	-0.216	0.000	0.000	0.000	0.000
121	B	152	ALA	0	0.024	0.018	12.863	0.167	0.167	0.000	0.000	0.000	0.000
122	B	153	VAL	0	-0.066	-0.045	14.572	0.001	0.001	0.000	0.000	0.000	0.000

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