FMO DATABASE

FMODB ID: 39MGL

Calculation Name: 5H3C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H3C

Chain ID: A

ChEMBL ID:

UniProt ID: O23530

Base Structure: X-ray

Registration Date: 2023-06-22

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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1650420.835782
FMO2-HF: Nuclear repulsion	1586655.679295
FMO2-HF: Total energy	-63765.156487
FMO2-MP2: Total energy	-63949.813542

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:17:GLY)

Summations of interaction energy for fragment #1(A:17:GLY)

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.
-0.276	0.624	-0.006	-0.419	-0.475	0.001

Interaction energy analysis for fragmet #1(A:17:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.018

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	19	ARG	1	0.855	0.936	3.851	0.864	1.764	-0.006	-0.419	-0.475	0.001
4	A	20	ARG	1	0.918	0.957	6.642	0.343	0.343	0.000	0.000	0.000	0.000
5	A	21	TYR	0	-0.004	0.010	9.019	0.161	0.161	0.000	0.000	0.000	0.000
6	A	22	ASP	-1	-0.749	-0.844	11.155	-0.346	-0.346	0.000	0.000	0.000	0.000
7	A	23	VAL	0	-0.012	-0.015	13.266	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	24	PHE	0	0.019	0.002	16.020	0.028	0.028	0.000	0.000	0.000	0.000
9	A	25	PRO	0	0.000	-0.001	17.538	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	26	SER	0	-0.021	-0.026	21.372	0.004	0.004	0.000	0.000	0.000	0.000
11	A	27	PHE	0	0.001	-0.015	23.452	0.002	0.002	0.000	0.000	0.000	0.000
12	A	28	ARG	1	0.858	0.921	27.150	0.055	0.055	0.000	0.000	0.000	0.000
13	A	29	GLY	0	0.012	-0.007	30.034	0.003	0.003	0.000	0.000	0.000	0.000
14	A	30	GLU	-1	-0.819	-0.915	30.877	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	31	ASP	-1	-0.791	-0.844	33.433	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	32	VAL	0	-0.028	-0.021	29.473	0.001	0.001	0.000	0.000	0.000	0.000
17	A	33	ARG	1	0.798	0.864	26.609	0.037	0.037	0.000	0.000	0.000	0.000
18	A	34	ASP	-1	-0.888	-0.954	30.895	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	35	SER	0	-0.001	0.000	33.241	0.002	0.002	0.000	0.000	0.000	0.000
20	A	36	PHE	0	0.003	0.011	28.323	0.001	0.001	0.000	0.000	0.000	0.000
21	A	37	LEU	0	0.009	0.006	24.974	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	38	SER	0	-0.031	-0.010	27.845	0.002	0.002	0.000	0.000	0.000	0.000
23	A	39	HIS	0	-0.006	-0.011	29.252	0.005	0.005	0.000	0.000	0.000	0.000
24	A	40	LEU	0	0.035	0.024	24.654	0.001	0.001	0.000	0.000	0.000	0.000
25	A	41	LEU	0	0.012	-0.003	22.548	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	42	LYS	1	0.922	0.970	24.652	0.016	0.016	0.000	0.000	0.000	0.000
27	A	43	GLU	-1	-0.834	-0.909	26.163	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	44	LEU	0	-0.024	-0.019	20.748	0.000	0.000	0.000	0.000	0.000	0.000
29	A	45	ARG	1	0.840	0.915	21.659	0.008	0.008	0.000	0.000	0.000	0.000
30	A	46	GLY	0	-0.030	-0.005	23.030	0.013	0.013	0.000	0.000	0.000	0.000
31	A	47	LYS	1	0.824	0.907	22.029	0.051	0.051	0.000	0.000	0.000	0.000
32	A	48	ALA	0	-0.030	-0.015	19.384	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	49	ILE	0	-0.026	0.007	16.928	0.006	0.006	0.000	0.000	0.000	0.000
34	A	50	THR	0	-0.008	-0.025	13.715	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	51	PHE	0	-0.021	-0.030	15.722	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	52	ILE	0	-0.050	-0.017	16.346	0.029	0.029	0.000	0.000	0.000	0.000
37	A	53	ASP	-1	-0.818	-0.900	17.935	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	54	ASP	-1	-0.825	-0.870	21.012	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	66	LEU	0	0.068	0.023	19.045	0.001	0.001	0.000	0.000	0.000	0.000
40	A	67	LEU	0	0.069	0.023	18.059	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	68	SER	0	-0.064	-0.034	14.901	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	69	ALA	0	0.055	0.023	13.333	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	70	ILE	0	-0.027	0.018	13.527	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	71	LYS	1	0.884	0.910	11.398	0.239	0.239	0.000	0.000	0.000	0.000
45	A	72	GLU	-1	-0.862	-0.922	7.061	-1.026	-1.026	0.000	0.000	0.000	0.000
46	A	73	SER	0	-0.005	0.002	10.103	0.054	0.054	0.000	0.000	0.000	0.000
47	A	74	ARG	1	0.805	0.899	8.635	0.399	0.399	0.000	0.000	0.000	0.000
48	A	75	ILE	0	-0.014	0.001	11.520	0.003	0.003	0.000	0.000	0.000	0.000
49	A	76	ALA	0	-0.005	0.003	15.358	0.018	0.018	0.000	0.000	0.000	0.000
50	A	77	ILE	0	0.002	0.000	18.161	0.009	0.009	0.000	0.000	0.000	0.000
51	A	78	VAL	0	-0.005	-0.002	21.634	0.011	0.011	0.000	0.000	0.000	0.000
52	A	79	ILE	0	0.004	-0.005	24.362	0.006	0.006	0.000	0.000	0.000	0.000
53	A	80	PHE	0	0.007	0.006	27.038	0.006	0.006	0.000	0.000	0.000	0.000
54	A	81	SER	0	-0.003	-0.041	30.157	0.002	0.002	0.000	0.000	0.000	0.000
55	A	82	LYS	1	0.898	0.930	33.395	0.049	0.049	0.000	0.000	0.000	0.000
56	A	83	ASN	0	-0.004	-0.007	35.626	0.000	0.000	0.000	0.000	0.000	0.000
57	A	84	TYR	0	-0.001	0.001	25.191	0.002	0.002	0.000	0.000	0.000	0.000
58	A	85	ALA	0	-0.006	-0.013	31.649	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	86	SER	0	0.019	0.003	33.769	0.002	0.002	0.000	0.000	0.000	0.000
60	A	87	SER	0	-0.041	-0.034	29.158	0.005	0.005	0.000	0.000	0.000	0.000
61	A	88	THR	0	0.066	0.015	29.983	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	89	TRP	0	-0.046	-0.011	26.471	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	90	CYS	0	0.071	0.061	25.608	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	91	LEU	0	-0.029	-0.004	25.863	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	92	ASN	0	0.028	0.014	24.568	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	93	GLU	-1	-0.847	-0.908	21.619	-0.128	-0.128	0.000	0.000	0.000	0.000
67	A	94	LEU	0	0.008	0.011	21.152	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	95	VAL	0	0.014	0.010	22.358	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	96	GLU	-1	-0.764	-0.862	16.586	-0.263	-0.263	0.000	0.000	0.000	0.000
70	A	97	ILE	0	0.040	0.025	17.548	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	98	HIS	0	0.012	0.008	18.042	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	99	LYS	1	0.843	0.931	16.293	0.231	0.231	0.000	0.000	0.000	0.000
73	A	100	CYS	0	-0.038	-0.022	13.772	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	101	TYR	0	-0.010	-0.004	14.129	-0.067	-0.067	0.000	0.000	0.000	0.000
75	A	102	THR	0	-0.042	-0.042	16.109	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	103	ASN	0	-0.088	-0.039	14.539	0.016	0.016	0.000	0.000	0.000	0.000
77	A	104	LEU	0	-0.063	-0.039	9.140	-0.053	-0.053	0.000	0.000	0.000	0.000
78	A	105	ASN	0	-0.033	-0.006	10.782	-0.062	-0.062	0.000	0.000	0.000	0.000
79	A	106	GLN	0	-0.045	-0.020	13.056	0.043	0.043	0.000	0.000	0.000	0.000
80	A	107	MET	0	-0.008	0.002	13.581	0.095	0.095	0.000	0.000	0.000	0.000
81	A	108	VAL	0	-0.006	-0.011	16.601	0.010	0.010	0.000	0.000	0.000	0.000
82	A	109	ILE	0	0.018	0.007	19.645	0.012	0.012	0.000	0.000	0.000	0.000
83	A	110	PRO	0	-0.015	0.014	22.610	0.008	0.008	0.000	0.000	0.000	0.000
84	A	111	ILE	0	0.009	-0.002	25.825	0.005	0.005	0.000	0.000	0.000	0.000
85	A	112	PHE	0	-0.023	-0.014	28.574	0.001	0.001	0.000	0.000	0.000	0.000
86	A	113	PHE	0	0.027	0.011	31.949	0.005	0.005	0.000	0.000	0.000	0.000
87	A	114	HIS	0	-0.012	-0.010	33.700	0.001	0.001	0.000	0.000	0.000	0.000
88	A	115	VAL	0	-0.018	-0.009	33.806	0.003	0.003	0.000	0.000	0.000	0.000
89	A	116	ASP	-1	-0.754	-0.846	36.155	-0.071	-0.071	0.000	0.000	0.000	0.000
90	A	117	ALA	0	0.046	0.014	32.828	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	118	SER	0	-0.047	-0.045	33.871	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	119	GLU	-1	-0.842	-0.910	36.411	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	120	VAL	0	0.014	0.017	30.652	0.000	0.000	0.000	0.000	0.000	0.000
94	A	121	LYS	1	0.924	0.977	31.486	0.106	0.106	0.000	0.000	0.000	0.000
95	A	122	LYS	1	0.884	0.937	33.136	0.067	0.067	0.000	0.000	0.000	0.000
96	A	123	GLN	0	0.003	0.022	32.825	0.004	0.004	0.000	0.000	0.000	0.000
97	A	124	THR	0	0.019	-0.001	36.556	0.003	0.003	0.000	0.000	0.000	0.000
98	A	125	GLY	0	-0.002	-0.002	39.524	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	126	GLU	-1	-0.842	-0.919	40.702	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	127	PHE	0	0.032	0.012	31.484	0.000	0.000	0.000	0.000	0.000	0.000
101	A	128	GLY	0	0.014	0.000	37.354	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	129	LYS	1	0.821	0.897	38.873	0.044	0.044	0.000	0.000	0.000	0.000
103	A	130	VAL	0	0.016	0.018	37.059	0.001	0.001	0.000	0.000	0.000	0.000
104	A	131	PHE	0	0.010	0.018	32.341	0.000	0.000	0.000	0.000	0.000	0.000
105	A	132	GLU	-1	-0.811	-0.905	36.847	-0.061	-0.061	0.000	0.000	0.000	0.000
106	A	133	GLU	-1	-0.897	-0.912	39.792	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	134	THR	0	-0.014	-0.012	34.563	0.002	0.002	0.000	0.000	0.000	0.000
108	A	135	CYS	0	-0.066	-0.044	36.245	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	136	LYS	1	0.785	0.879	37.627	0.046	0.046	0.000	0.000	0.000	0.000
110	A	137	ALA	0	-0.008	0.010	39.096	0.003	0.003	0.000	0.000	0.000	0.000
111	A	138	LYS	1	0.814	0.906	33.002	0.054	0.054	0.000	0.000	0.000	0.000
112	A	139	SER	0	0.026	0.002	33.397	0.002	0.002	0.000	0.000	0.000	0.000
113	A	140	GLU	-1	-0.888	-0.948	34.644	-0.061	-0.061	0.000	0.000	0.000	0.000
114	A	141	ASP	-1	-0.887	-0.945	31.159	-0.082	-0.082	0.000	0.000	0.000	0.000
115	A	142	GLU	-1	-0.842	-0.897	29.900	-0.079	-0.079	0.000	0.000	0.000	0.000
116	A	143	LYS	1	0.885	0.924	30.447	0.056	0.056	0.000	0.000	0.000	0.000
117	A	144	GLN	0	-0.011	-0.001	31.284	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	145	SER	0	-0.001	-0.015	26.718	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	146	TRP	0	-0.013	-0.030	27.605	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	147	LYS	1	0.877	0.928	29.260	0.076	0.076	0.000	0.000	0.000	0.000
121	A	148	GLN	0	-0.039	-0.017	27.744	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	149	ALA	0	0.014	0.010	24.727	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	150	LEU	0	-0.043	-0.018	26.170	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	151	ALA	0	-0.036	-0.019	28.842	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	152	ALA	0	-0.032	-0.009	25.013	0.001	0.001	0.000	0.000	0.000	0.000
126	A	153	VAL	0	0.072	0.018	22.892	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	154	ALA	0	-0.036	-0.014	25.536	0.002	0.002	0.000	0.000	0.000	0.000
128	A	155	VAL	0	-0.107	-0.061	28.162	0.012	0.012	0.000	0.000	0.000	0.000
129	A	156	MET	0	-0.033	0.012	20.447	0.001	0.001	0.000	0.000	0.000	0.000
130	A	157	ALA	0	-0.012	-0.012	25.383	0.011	0.011	0.000	0.000	0.000	0.000
131	A	158	GLY	0	0.049	0.016	25.219	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	159	TYR	0	-0.048	-0.036	24.991	0.014	0.014	0.000	0.000	0.000	0.000
133	A	160	ASP	-1	-0.772	-0.858	29.631	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	161	LEU	0	0.071	0.024	33.103	0.003	0.003	0.000	0.000	0.000	0.000
135	A	162	ARG	1	0.771	0.856	34.997	0.070	0.070	0.000	0.000	0.000	0.000
136	A	163	LYS	1	0.799	0.881	34.890	0.080	0.080	0.000	0.000	0.000	0.000
137	A	164	TRP	0	0.042	0.018	31.310	0.001	0.001	0.000	0.000	0.000	0.000
138	A	165	PRO	0	-0.012	0.003	36.484	0.002	0.002	0.000	0.000	0.000	0.000
139	A	166	SER	0	0.012	-0.004	36.996	0.004	0.004	0.000	0.000	0.000	0.000
140	A	167	GLU	-1	-0.816	-0.922	34.085	-0.048	-0.048	0.000	0.000	0.000	0.000
141	A	168	ALA	0	0.005	0.009	32.701	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	169	ALA	0	0.063	0.029	32.280	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	170	MET	0	-0.049	0.008	30.311	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	171	ILE	0	-0.024	-0.018	27.796	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	172	GLU	-1	-0.935	-0.959	27.474	-0.042	-0.042	0.000	0.000	0.000	0.000
146	A	173	GLU	-1	-0.831	-0.910	27.558	-0.083	-0.083	0.000	0.000	0.000	0.000
147	A	174	LEU	0	-0.025	-0.002	23.536	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	175	ALA	0	0.013	-0.003	23.175	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	176	GLU	-1	-0.819	-0.912	22.601	-0.065	-0.065	0.000	0.000	0.000	0.000
150	A	177	ASP	-1	-0.822	-0.884	22.588	-0.178	-0.178	0.000	0.000	0.000	0.000
151	A	178	VAL	0	-0.024	-0.016	18.311	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	179	LEU	0	0.030	0.022	18.219	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	180	ARG	1	0.757	0.877	18.069	0.083	0.083	0.000	0.000	0.000	0.000
154	A	181	LYS	1	0.847	0.909	16.846	0.186	0.186	0.000	0.000	0.000	0.000
155	A	182	THR	0	-0.043	-0.027	13.963	-0.063	-0.063	0.000	0.000	0.000	0.000
156	A	183	MET	0	-0.007	0.000	13.030	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	184	THR	0	-0.065	-0.041	12.580	0.013	0.013	0.000	0.000	0.000	0.000
158	A	185	PRO	0	-0.041	-0.014	8.260	-0.240	-0.240	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:GLY)