FMO DATABASE

FMODB ID: MNLGZ

Calculation Name: 3HCY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HCY

Chain ID: A

ChEMBL ID:

UniProt ID: Q92UP1

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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1375640.518831
FMO2-HF: Nuclear repulsion	1317341.517303
FMO2-HF: Total energy	-58299.001527
FMO2-MP2: Total energy	-58468.841118

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
2.501	4.22	0.043	-0.601	-1.161	0.001

Interaction energy analysis for fragmet #1(A:-2:SER)

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 : -0.023

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	A	0	ALA	0	0.033	0.035	3.643	1.971	3.533	0.045	-0.583	-1.024	0.001
4	A	1	ILE	0	-0.033	-0.056	4.784	-0.439	-0.384	-0.001	-0.011	-0.043	0.000
5	A	2	GLU	-1	-0.878	-0.931	7.647	0.483	0.483	0.000	0.000	0.000	0.000
6	A	3	GLU	-1	-0.855	-0.942	7.470	-0.802	-0.802	0.000	0.000	0.000	0.000
7	A	4	VAL	0	-0.041	-0.017	10.623	0.073	0.073	0.000	0.000	0.000	0.000
8	A	5	TYR	0	-0.010	0.006	11.860	0.079	0.079	0.000	0.000	0.000	0.000
9	A	6	GLU	-1	-0.770	-0.894	13.247	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	7	ALA	0	0.014	0.024	14.624	0.039	0.039	0.000	0.000	0.000	0.000
11	A	8	THR	0	-0.063	-0.041	16.490	0.034	0.034	0.000	0.000	0.000	0.000
12	A	9	LEU	0	0.008	0.014	17.339	0.029	0.029	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.863	-0.923	18.163	-0.114	-0.114	0.000	0.000	0.000	0.000
14	A	11	ALA	0	-0.065	-0.036	20.554	0.019	0.019	0.000	0.000	0.000	0.000
15	A	12	ILE	0	-0.033	-0.023	21.249	0.016	0.016	0.000	0.000	0.000	0.000
16	A	13	GLN	0	0.018	0.023	23.215	0.016	0.016	0.000	0.000	0.000	0.000
17	A	14	GLY	0	-0.026	-0.002	25.091	0.010	0.010	0.000	0.000	0.000	0.000
18	A	15	ALA	0	-0.052	-0.034	26.413	0.006	0.006	0.000	0.000	0.000	0.000
19	A	16	LEU	0	-0.038	-0.032	27.222	0.004	0.004	0.000	0.000	0.000	0.000
20	A	17	ASN	0	-0.074	-0.015	29.407	0.008	0.008	0.000	0.000	0.000	0.000
21	A	18	CYS	0	-0.021	-0.009	27.978	0.001	0.001	0.000	0.000	0.000	0.000
22	A	19	ASP	-1	-0.817	-0.897	29.565	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	20	ARG	1	0.741	0.871	26.267	0.011	0.011	0.000	0.000	0.000	0.000
24	A	21	ALA	0	0.003	-0.008	23.368	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	22	SER	0	0.018	0.021	21.050	0.013	0.013	0.000	0.000	0.000	0.000
26	A	23	ILE	0	-0.003	0.001	16.919	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	24	LEU	0	-0.013	-0.006	19.102	0.020	0.020	0.000	0.000	0.000	0.000
28	A	25	LEU	0	0.017	-0.009	15.015	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	26	PHE	0	-0.033	-0.014	19.066	0.023	0.023	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.739	-0.838	18.054	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	28	GLU	-1	-0.923	-0.974	17.392	-0.093	-0.093	0.000	0.000	0.000	0.000
32	A	29	ALA	0	-0.081	-0.023	20.072	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	30	GLY	0	-0.020	-0.012	22.516	0.000	0.000	0.000	0.000	0.000	0.000
34	A	31	THR	0	-0.076	-0.059	22.651	0.002	0.002	0.000	0.000	0.000	0.000
35	A	32	MET	0	-0.103	-0.031	21.904	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	33	ARG	1	0.882	0.923	18.505	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	34	PHE	0	-0.024	-0.015	18.923	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	35	VAL	0	-0.033	-0.002	14.076	0.020	0.020	0.000	0.000	0.000	0.000
39	A	36	ALA	0	0.021	0.007	14.414	0.006	0.006	0.000	0.000	0.000	0.000
40	A	37	ALA	0	-0.011	-0.017	16.666	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	38	ARG	1	0.802	0.875	17.947	0.094	0.094	0.000	0.000	0.000	0.000
42	A	39	GLY	0	0.040	0.037	22.310	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	40	LEU	0	-0.009	0.000	23.361	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	41	SER	0	-0.041	-0.050	23.982	0.010	0.010	0.000	0.000	0.000	0.000
45	A	42	GLU	-1	-0.863	-0.939	21.064	0.100	0.100	0.000	0.000	0.000	0.000
46	A	43	HIS	0	-0.063	-0.017	24.104	0.003	0.003	0.000	0.000	0.000	0.000
47	A	44	TYR	0	0.065	0.020	26.120	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	45	GLN	0	0.000	-0.017	20.556	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	46	ARG	1	0.851	0.902	23.557	-0.075	-0.075	0.000	0.000	0.000	0.000
50	A	47	ALA	0	-0.040	-0.004	25.484	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	48	VAL	0	-0.034	-0.018	27.037	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	49	ASP	-1	-0.806	-0.890	22.464	0.014	0.014	0.000	0.000	0.000	0.000
53	A	50	GLY	0	-0.049	-0.022	25.453	0.001	0.001	0.000	0.000	0.000	0.000
54	A	51	HIS	0	-0.001	-0.002	27.344	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	52	SER	0	0.017	-0.011	27.125	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	53	PRO	0	-0.031	0.003	28.833	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	54	TRP	0	-0.061	-0.012	27.221	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	55	ILE	0	0.088	0.003	30.602	0.003	0.003	0.000	0.000	0.000	0.000
59	A	56	THR	0	0.002	-0.051	31.675	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	57	GLY	0	0.089	0.043	34.237	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	58	ALA	0	-0.020	0.009	28.945	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	59	ASN	0	-0.114	-0.028	29.861	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.939	-0.965	31.809	-0.106	-0.106	0.000	0.000	0.000	0.000
64	A	61	PRO	0	-0.074	-0.014	28.883	0.006	0.006	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.883	-0.939	31.605	-0.087	-0.087	0.000	0.000	0.000	0.000
66	A	63	PRO	0	-0.045	-0.044	31.131	0.001	0.001	0.000	0.000	0.000	0.000
67	A	64	ILE	0	-0.030	0.009	32.175	0.005	0.005	0.000	0.000	0.000	0.000
68	A	65	PHE	0	-0.007	-0.014	32.755	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	66	VAL	0	0.019	0.014	35.287	0.003	0.003	0.000	0.000	0.000	0.000
70	A	67	GLU	-1	-0.856	-0.941	36.522	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	68	ASN	0	0.011	-0.033	38.966	0.002	0.002	0.000	0.000	0.000	0.000
72	A	69	VAL	0	0.019	0.031	36.533	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	70	ASP	-1	-0.935	-0.970	39.106	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	71	ASP	-1	-0.879	-0.923	42.390	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	72	ALA	0	-0.037	-0.011	38.839	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.955	-0.974	40.056	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	74	PHE	0	-0.037	-0.026	34.889	0.000	0.000	0.000	0.000	0.000	0.000
78	A	75	SER	0	0.033	0.019	37.336	0.002	0.002	0.000	0.000	0.000	0.000
79	A	76	ARG	1	0.847	0.888	38.751	0.002	0.002	0.000	0.000	0.000	0.000
80	A	77	GLU	-1	-0.889	-0.946	36.534	0.002	0.002	0.000	0.000	0.000	0.000
81	A	78	LEU	0	0.009	0.018	31.786	0.002	0.002	0.000	0.000	0.000	0.000
82	A	79	LYS	1	0.856	0.924	34.972	0.012	0.012	0.000	0.000	0.000	0.000
83	A	80	GLU	-1	-0.883	-0.920	37.434	0.003	0.003	0.000	0.000	0.000	0.000
84	A	81	SER	0	-0.022	-0.017	32.281	0.003	0.003	0.000	0.000	0.000	0.000
85	A	82	ILE	0	-0.025	-0.009	32.305	0.001	0.001	0.000	0.000	0.000	0.000
86	A	83	VAL	0	0.036	0.020	33.858	0.001	0.001	0.000	0.000	0.000	0.000
87	A	84	GLY	0	-0.003	0.013	36.031	0.001	0.001	0.000	0.000	0.000	0.000
88	A	85	GLU	-1	-0.817	-0.887	28.463	0.018	0.018	0.000	0.000	0.000	0.000
89	A	86	GLY	0	-0.026	-0.014	32.421	0.001	0.001	0.000	0.000	0.000	0.000
90	A	87	ILE	0	-0.049	-0.015	29.472	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	88	ALA	0	0.001	-0.008	33.998	0.001	0.001	0.000	0.000	0.000	0.000
92	A	89	ALA	0	-0.018	-0.011	34.921	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	90	LEU	0	0.003	-0.010	30.641	0.000	0.000	0.000	0.000	0.000	0.000
94	A	91	GLY	0	-0.016	0.003	30.566	0.000	0.000	0.000	0.000	0.000	0.000
95	A	92	PHE	0	-0.010	-0.007	28.388	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	93	PHE	0	0.045	0.011	26.369	0.000	0.000	0.000	0.000	0.000	0.000
97	A	94	PRO	0	0.020	0.009	25.639	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	95	LEU	0	-0.034	0.002	19.600	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	96	VAL	0	0.024	0.004	23.175	0.005	0.005	0.000	0.000	0.000	0.000
100	A	97	THR	0	-0.025	-0.034	18.930	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	98	GLU	-1	-0.951	-0.971	21.872	-0.243	-0.243	0.000	0.000	0.000	0.000
102	A	99	GLY	0	0.000	0.021	24.577	0.013	0.013	0.000	0.000	0.000	0.000
103	A	100	ARG	1	0.982	0.982	20.545	0.185	0.185	0.000	0.000	0.000	0.000
104	A	101	LEU	0	0.022	0.033	24.230	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	102	ILE	0	-0.042	-0.035	18.626	0.000	0.000	0.000	0.000	0.000	0.000
106	A	103	GLY	0	0.044	0.002	20.242	0.004	0.004	0.000	0.000	0.000	0.000
107	A	104	LYS	1	0.893	0.962	21.921	0.052	0.052	0.000	0.000	0.000	0.000
108	A	105	PHE	0	-0.005	-0.002	21.786	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	106	MET	0	-0.026	0.012	23.361	0.002	0.002	0.000	0.000	0.000	0.000
110	A	107	THR	0	-0.001	0.000	25.250	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	108	TYR	0	0.033	-0.015	25.072	0.005	0.005	0.000	0.000	0.000	0.000
112	A	109	TYR	0	0.012	-0.013	30.038	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	110	ASP	-1	-0.768	-0.872	32.677	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	111	ARG	1	0.809	0.893	34.912	0.027	0.027	0.000	0.000	0.000	0.000
115	A	112	PRO	0	0.033	0.001	37.405	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	113	HIS	1	0.785	0.904	34.903	0.048	0.048	0.000	0.000	0.000	0.000
117	A	114	ARG	1	0.948	0.997	38.337	0.032	0.032	0.000	0.000	0.000	0.000
118	A	115	PHE	0	0.002	-0.012	32.470	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	116	ALA	0	0.035	0.033	37.260	0.000	0.000	0.000	0.000	0.000	0.000
120	A	117	ASP	-1	-0.853	-0.935	36.365	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	118	SER	0	-0.017	-0.015	35.703	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	119	GLU	-1	-0.875	-0.940	32.611	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	120	ILE	0	0.047	0.030	31.437	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	121	GLY	0	-0.009	-0.001	31.283	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	122	MET	0	-0.021	-0.001	29.192	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	123	ALA	0	0.046	0.020	27.265	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	124	LEU	0	0.013	-0.002	26.370	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	125	THR	0	-0.076	-0.039	25.637	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	126	ILE	0	0.018	0.006	21.772	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	127	ALA	0	0.033	0.023	21.912	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	128	ARG	1	0.925	0.959	22.426	0.131	0.131	0.000	0.000	0.000	0.000
132	A	129	GLN	0	-0.002	0.007	18.331	0.001	0.001	0.000	0.000	0.000	0.000
133	A	130	LEU	0	0.037	0.037	16.127	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	131	GLY	0	0.057	0.041	17.537	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	132	PHE	0	-0.030	-0.030	18.292	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	133	SER	0	-0.028	-0.025	14.166	-0.060	-0.060	0.000	0.000	0.000	0.000
137	A	134	ILE	0	0.028	0.014	13.756	-0.145	-0.145	0.000	0.000	0.000	0.000
138	A	135	GLN	0	-0.060	-0.047	14.367	-0.061	-0.061	0.000	0.000	0.000	0.000
139	A	136	ARG	1	0.955	0.956	14.742	0.383	0.383	0.000	0.000	0.000	0.000
140	A	137	MET	0	0.025	0.044	9.811	-0.142	-0.142	0.000	0.000	0.000	0.000
141	A	138	ARG	1	0.942	0.966	10.371	0.282	0.282	0.000	0.000	0.000	0.000
142	A	139	ALA	0	-0.033	-0.008	11.437	0.034	0.034	0.000	0.000	0.000	0.000
143	A	140	GLU	-1	-0.771	-0.843	9.858	-0.704	-0.704	0.000	0.000	0.000	0.000
144	A	141	TYR	0	-0.014	0.001	4.361	0.228	0.330	-0.001	-0.007	-0.094	0.000
145	A	142	ALA	0	0.013	0.011	8.897	0.117	0.117	0.000	0.000	0.000	0.000
146	A	143	ARG	1	0.851	0.901	12.115	0.620	0.620	0.000	0.000	0.000	0.000
147	A	144	ARG	1	0.764	0.872	7.912	1.068	1.068	0.000	0.000	0.000	0.000
148	A	145	GLN	0	-0.034	-0.013	11.049	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)