FMO DATABASE

FMODB ID: 4997N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-932328.263638
FMO2-HF: Nuclear repulsion	884715.99719
FMO2-HF: Total energy	-47612.266448
FMO2-MP2: Total energy	-47749.693815

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.
-14.635	-13.388	10.248	-6.274	-5.221	-0.049

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 : -0.002 / q_NPA : -0.003

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	0.022	0.020	3.880	-0.454	1.939	-0.011	-1.370	-1.012	0.003
4	B	6	PRO	0	-0.055	-0.024	6.474	0.123	0.123	0.000	0.000	0.000	0.000
5	B	7	SER	0	0.023	-0.010	9.279	-0.124	-0.124	0.000	0.000	0.000	0.000
6	B	8	PRO	0	-0.050	-0.015	11.829	0.107	0.107	0.000	0.000	0.000	0.000
7	B	9	ILE	0	0.016	0.017	14.973	0.067	0.067	0.000	0.000	0.000	0.000
8	B	10	PRO	0	0.018	0.015	15.654	-0.020	-0.020	0.000	0.000	0.000	0.000
9	B	11	THR	0	0.069	0.027	12.633	0.002	0.002	0.000	0.000	0.000	0.000
10	B	12	ASN	0	-0.001	0.001	15.933	0.009	0.009	0.000	0.000	0.000	0.000
11	B	13	ARG	1	0.824	0.893	19.431	0.155	0.155	0.000	0.000	0.000	0.000
12	B	14	LEU	0	0.017	0.011	14.924	0.003	0.003	0.000	0.000	0.000	0.000
13	B	15	LYS	1	0.929	0.958	18.862	0.034	0.034	0.000	0.000	0.000	0.000
14	B	16	GLN	0	-0.040	-0.014	20.142	0.008	0.008	0.000	0.000	0.000	0.000
15	B	17	ILE	0	0.019	0.020	21.076	0.001	0.001	0.000	0.000	0.000	0.000
16	B	18	ALA	0	0.004	-0.005	20.532	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	19	ALA	0	-0.002	0.004	22.656	0.009	0.009	0.000	0.000	0.000	0.000
18	B	20	ASP	-1	-0.907	-0.965	25.216	-0.092	-0.092	0.000	0.000	0.000	0.000
19	B	21	ALA	0	0.050	0.022	25.606	0.005	0.005	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.065	-0.033	24.816	0.001	0.001	0.000	0.000	0.000	0.000
21	B	23	ASN	0	-0.027	-0.014	27.812	0.013	0.013	0.000	0.000	0.000	0.000
22	B	24	ASP	-1	-0.913	-0.948	30.775	-0.087	-0.087	0.000	0.000	0.000	0.000
23	B	25	ALA	0	-0.052	-0.012	30.225	0.004	0.004	0.000	0.000	0.000	0.000
24	B	26	ILE	0	-0.016	-0.024	29.361	0.004	0.004	0.000	0.000	0.000	0.000
25	B	27	GLY	0	0.029	0.024	32.942	0.008	0.008	0.000	0.000	0.000	0.000
26	B	28	SER	0	-0.049	-0.032	34.011	0.006	0.006	0.000	0.000	0.000	0.000
27	B	29	ALA	0	-0.031	-0.004	35.059	0.002	0.002	0.000	0.000	0.000	0.000
28	B	30	GLU	-1	-0.909	-0.956	36.627	-0.026	-0.026	0.000	0.000	0.000	0.000
29	B	31	PHE	0	-0.013	0.003	36.860	0.004	0.004	0.000	0.000	0.000	0.000
30	B	32	TYR	0	-0.012	-0.037	30.902	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.808	-0.905	35.345	-0.052	-0.052	0.000	0.000	0.000	0.000
32	B	34	HIS	0	0.072	0.035	32.355	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	35	ALA	0	-0.019	0.006	34.923	-0.007	-0.007	0.000	0.000	0.000	0.000
34	B	36	LYS	1	0.879	0.937	36.197	0.051	0.051	0.000	0.000	0.000	0.000
35	B	37	THR	0	-0.029	-0.021	30.750	-0.009	-0.009	0.000	0.000	0.000	0.000
36	B	38	GLU	-1	-0.935	-0.955	30.957	-0.128	-0.128	0.000	0.000	0.000	0.000
37	B	39	GLN	0	0.010	-0.004	31.292	-0.006	-0.006	0.000	0.000	0.000	0.000
38	B	40	TRP	0	0.023	0.008	31.124	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	41	ASN	0	0.025	-0.002	25.048	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	42	HIS	0	-0.010	0.000	27.137	-0.019	-0.019	0.000	0.000	0.000	0.000
41	B	43	GLN	0	0.012	0.006	28.776	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	44	ILE	0	0.038	0.029	24.473	-0.009	-0.009	0.000	0.000	0.000	0.000
43	B	45	ILE	0	-0.012	-0.009	23.043	-0.016	-0.016	0.000	0.000	0.000	0.000
44	B	46	ASN	0	0.002	-0.001	24.498	-0.033	-0.033	0.000	0.000	0.000	0.000
45	B	47	THR	0	-0.029	-0.019	26.969	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	48	ILE	0	0.017	0.005	20.639	-0.007	-0.007	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.006	0.000	21.384	-0.021	-0.021	0.000	0.000	0.000	0.000
48	B	50	LYS	1	0.928	0.963	23.369	0.177	0.177	0.000	0.000	0.000	0.000
49	B	51	ALA	0	-0.019	-0.005	23.750	0.005	0.005	0.000	0.000	0.000	0.000
50	B	52	VAL	0	0.031	0.003	18.844	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	53	ILE	0	-0.005	0.017	21.135	-0.019	-0.019	0.000	0.000	0.000	0.000
52	B	54	ALA	0	-0.048	-0.020	22.906	0.004	0.004	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.810	-0.871	22.652	-0.167	-0.167	0.000	0.000	0.000	0.000
54	B	56	SER	0	-0.033	-0.037	18.636	-0.009	-0.009	0.000	0.000	0.000	0.000
55	B	57	GLN	0	-0.019	-0.017	20.010	-0.052	-0.052	0.000	0.000	0.000	0.000
56	B	58	PRO	0	0.002	-0.004	22.280	0.022	0.022	0.000	0.000	0.000	0.000
57	B	59	SER	0	0.016	0.014	25.302	0.001	0.001	0.000	0.000	0.000	0.000
58	B	60	ASP	-1	-0.816	-0.877	28.405	-0.122	-0.122	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.065	-0.041	30.175	-0.014	-0.014	0.000	0.000	0.000	0.000
60	B	62	THR	0	-0.081	-0.059	28.192	0.001	0.001	0.000	0.000	0.000	0.000
61	B	63	THR	0	-0.018	-0.012	24.718	0.000	0.000	0.000	0.000	0.000	0.000
62	B	64	PRO	0	-0.037	-0.003	24.837	0.003	0.003	0.000	0.000	0.000	0.000
63	B	65	PRO	0	0.008	0.005	23.042	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	66	GLN	0	-0.022	-0.019	18.012	0.026	0.026	0.000	0.000	0.000	0.000
65	B	67	PHE	0	-0.006	-0.006	13.298	-0.066	-0.066	0.000	0.000	0.000	0.000
66	B	68	LYS	1	0.882	0.953	16.788	0.655	0.655	0.000	0.000	0.000	0.000
67	B	69	PHE	0	0.044	0.001	16.093	-0.094	-0.094	0.000	0.000	0.000	0.000
68	B	70	ALA	0	-0.021	-0.004	15.904	0.049	0.049	0.000	0.000	0.000	0.000
69	B	71	VAL	0	0.013	0.001	16.689	-0.039	-0.039	0.000	0.000	0.000	0.000
70	B	72	ASN	0	-0.037	-0.016	17.989	0.038	0.038	0.000	0.000	0.000	0.000
71	B	73	SER	0	0.048	0.012	19.747	0.003	0.003	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.001	0.008	21.452	0.001	0.001	0.000	0.000	0.000	0.000
73	B	75	ILE	0	0.014	0.014	23.704	0.012	0.012	0.000	0.000	0.000	0.000
74	B	76	VAL	0	-0.046	-0.021	24.442	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	77	GLN	0	0.019	0.018	27.667	0.004	0.004	0.000	0.000	0.000	0.000
76	B	78	HIS	0	-0.090	-0.052	29.140	0.006	0.006	0.000	0.000	0.000	0.000
77	B	79	LEU	0	-0.044	-0.029	30.218	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	80	VAL	0	0.005	0.001	33.160	0.001	0.001	0.000	0.000	0.000	0.000
79	B	81	PRO	0	0.037	0.032	36.313	0.005	0.005	0.000	0.000	0.000	0.000
80	B	82	SER	0	-0.031	-0.014	37.363	0.001	0.001	0.000	0.000	0.000	0.000
81	B	112	ARG	1	1.013	0.996	24.328	-0.030	-0.030	0.000	0.000	0.000	0.000
82	B	113	GLY	0	-0.015	-0.014	25.897	0.005	0.005	0.000	0.000	0.000	0.000
83	B	114	MET	0	-0.012	0.003	21.587	-0.009	-0.009	0.000	0.000	0.000	0.000
84	B	115	HIS	0	-0.014	-0.008	15.211	-0.009	-0.009	0.000	0.000	0.000	0.000
85	B	116	SER	0	0.006	0.001	17.099	-0.033	-0.033	0.000	0.000	0.000	0.000
86	B	117	ALA	0	-0.011	-0.004	11.951	0.050	0.050	0.000	0.000	0.000	0.000
87	B	118	THR	0	0.007	-0.012	10.167	0.022	0.022	0.000	0.000	0.000	0.000
88	B	119	GLY	0	0.015	0.014	7.537	0.061	0.061	0.000	0.000	0.000	0.000
89	B	120	ALA	0	-0.025	-0.014	6.819	0.161	0.161	0.000	0.000	0.000	0.000
90	B	121	PHE	0	-0.010	-0.003	6.634	-0.253	-0.253	0.000	0.000	0.000	0.000
91	B	122	TRP	0	0.002	0.001	3.717	2.005	2.228	-0.001	-0.081	-0.141	0.000
92	B	123	ASN	0	0.011	0.011	7.239	-0.193	-0.193	0.000	0.000	0.000	0.000
93	B	124	ASP	-1	-0.802	-0.910	1.878	-16.687	-18.386	10.243	-4.679	-3.865	-0.051
94	B	125	LYS	1	0.873	0.943	3.669	1.563	1.893	0.017	-0.144	-0.203	-0.001
95	B	126	THR	0	-0.111	-0.094	6.408	0.430	0.430	0.000	0.000	0.000	0.000
96	B	127	ASP	-1	-0.749	-0.861	7.801	-1.270	-1.270	0.000	0.000	0.000	0.000
97	B	128	GLY	0	0.029	0.015	6.856	-0.891	-0.891	0.000	0.000	0.000	0.000
98	B	129	MET	0	-0.038	-0.021	7.697	0.383	0.383	0.000	0.000	0.000	0.000
99	B	130	TRP	0	0.007	0.006	9.315	0.062	0.062	0.000	0.000	0.000	0.000
100	B	131	THR	0	-0.016	-0.016	12.025	-0.014	-0.014	0.000	0.000	0.000	0.000
101	B	132	TYR	0	-0.019	-0.039	14.609	0.049	0.049	0.000	0.000	0.000	0.000
102	B	133	LYS	1	0.763	0.854	18.021	-0.016	-0.016	0.000	0.000	0.000	0.000
103	B	134	HIS	0	0.037	0.042	21.138	0.008	0.008	0.000	0.000	0.000	0.000
104	B	135	GLU	-1	-0.884	-0.935	24.174	0.024	0.024	0.000	0.000	0.000	0.000
105	B	136	GLY	0	0.029	0.027	26.099	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	137	ASP	-1	-0.845	-0.909	29.800	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	138	GLU	-1	-0.955	-1.005	32.730	0.011	0.011	0.000	0.000	0.000	0.000
108	B	139	SER	0	-0.103	-0.066	35.337	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	140	LYS	1	0.853	0.931	32.075	0.036	0.036	0.000	0.000	0.000	0.000
110	B	141	GLY	0	0.030	0.014	34.326	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	142	MET	0	-0.071	-0.034	30.371	-0.007	-0.007	0.000	0.000	0.000	0.000
112	B	143	ASP	-1	-0.765	-0.833	25.323	-0.011	-0.011	0.000	0.000	0.000	0.000
113	B	144	VAL	0	-0.016	-0.019	23.932	-0.009	-0.009	0.000	0.000	0.000	0.000
114	B	145	VAL	0	-0.027	0.002	18.885	0.005	0.005	0.000	0.000	0.000	0.000
115	B	146	VAL	0	-0.003	-0.007	19.100	-0.016	-0.016	0.000	0.000	0.000	0.000
116	B	147	MET	0	-0.025	-0.001	13.436	-0.017	-0.017	0.000	0.000	0.000	0.000
117	B	148	LEU	0	-0.018	0.006	14.809	0.025	0.025	0.000	0.000	0.000	0.000
118	B	149	ILE	0	0.022	-0.004	10.999	-0.079	-0.079	0.000	0.000	0.000	0.000
119	B	150	TRP	0	-0.002	0.010	8.992	0.194	0.194	0.000	0.000	0.000	0.000
120	B	151	ILE	0	-0.014	-0.005	10.877	-0.266	-0.266	0.000	0.000	0.000	0.000
121	B	152	ALA	0	0.020	0.011	12.498	0.192	0.192	0.000	0.000	0.000	0.000
122	B	153	VAL	0	-0.022	-0.004	14.322	0.011	0.011	0.000	0.000	0.000	0.000

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