FMO DATABASE

FMODB ID: 3QL4L

Calculation Name: 3H6R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H6R

Chain ID: A

ChEMBL ID:

UniProt ID: Q3Y9I4

Base Structure: X-ray

Registration Date: 2023-06-19

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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1452126.417581
FMO2-HF: Nuclear repulsion	1394106.138842
FMO2-HF: Total energy	-58020.278739
FMO2-MP2: Total energy	-58193.539362

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:1:MET)

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

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.
0.754	-0.996	13.648	-5.614	-6.285	-0.032

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / 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	A	3	SER	0	-0.025	-0.028	3.271	-2.314	1.226	0.043	-1.856	-1.728	0.004
4	A	4	LEU	0	-0.013	0.032	4.152	-0.006	0.308	0.000	-0.039	-0.275	0.000
5	A	5	GLU	-1	-0.835	-0.921	2.746	3.005	-2.599	13.605	-3.719	-4.282	-0.036
6	A	6	ASP	-1	-0.794	-0.889	5.852	0.209	0.209	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.052	-0.039	9.226	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.035	-0.001	11.958	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.039	-0.039	8.674	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.883	0.960	15.149	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.002	-0.010	16.551	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.868	0.934	18.724	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.012	0.006	20.417	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.073	-0.033	19.587	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.015	0.012	22.863	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.011	-0.020	20.586	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.088	-0.040	22.512	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.037	-0.013	24.610	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.070	0.035	19.250	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.930	-0.961	19.775	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.016	0.018	21.681	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.063	0.046	23.451	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.025	-0.019	24.090	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.034	-0.018	25.770	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.017	-0.006	24.187	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.864	-0.925	25.270	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.031	-0.043	19.971	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.004	0.014	21.884	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.009	0.002	23.702	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.036	-0.007	25.708	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.822	-0.942	27.402	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.003	0.005	30.527	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.004	-0.007	30.675	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.837	0.883	30.758	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.032	0.016	31.831	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.032	-0.030	30.388	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.003	0.022	24.589	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.925	0.961	28.012	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.034	-0.024	26.959	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.842	-0.922	27.365	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.038	0.038	27.164	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.003	0.007	24.331	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.043	-0.036	26.322	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.008	-0.018	29.433	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.032	-0.024	30.785	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.062	0.044	28.387	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.007	0.003	25.084	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.897	-0.953	24.358	0.037	0.037	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.020	0.022	25.316	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.051	-0.041	22.871	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.054	-0.013	19.259	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.004	-0.027	17.829	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.007	0.002	13.920	0.045	0.045	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.032	-0.019	11.322	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.003	0.001	11.574	0.038	0.038	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.944	0.984	7.543	0.024	0.024	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.004	-0.005	10.981	0.051	0.051	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.043	-0.050	11.616	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.877	-0.936	12.418	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.089	-0.043	10.414	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.004	0.006	11.422	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.003	-0.010	7.459	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.008	0.021	14.098	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.007	-0.007	15.458	0.020	0.020	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.956	0.966	17.676	-0.122	-0.122	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.022	-0.025	19.745	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.001	0.010	21.891	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.026	-0.019	19.116	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.006	0.000	19.207	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.067	-0.044	22.461	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.062	0.063	25.665	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.051	-0.025	28.239	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.008	-0.013	28.200	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.922	-0.953	21.667	0.095	0.095	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.033	0.014	24.640	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.009	-0.017	21.945	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.008	0.015	20.800	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.028	0.011	22.775	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.034	0.002	24.520	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.832	-0.871	28.369	0.015	0.015	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.021	-0.027	31.690	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.048	-0.014	26.119	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.906	-0.957	30.297	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.055	-0.041	31.720	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.037	-0.029	31.750	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.039	0.052	31.229	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.010	-0.009	30.359	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.017	0.011	24.400	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.048	-0.021	27.442	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.043	0.020	26.219	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.035	-0.034	26.170	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.886	-0.946	25.707	0.041	0.041	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.056	-0.021	20.857	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.908	0.977	22.156	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.895	-0.950	17.165	0.055	0.055	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.085	-0.062	16.999	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.001	0.003	15.169	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.006	0.011	11.201	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.033	-0.020	12.705	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.005	-0.002	10.236	0.018	0.018	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.020	0.014	13.286	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.007	0.002	15.715	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.038	-0.018	16.552	0.023	0.023	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.048	-0.013	14.636	0.025	0.025	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.017	-0.002	9.778	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.842	-0.921	9.773	0.114	0.114	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.012	0.010	11.871	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.007	-0.001	8.846	-0.048	-0.048	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.044	0.035	15.248	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.011	-0.004	16.604	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.833	0.896	17.763	0.105	0.105	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.029	0.003	19.559	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.005	0.006	20.169	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.004	-0.003	22.881	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.033	-0.024	26.408	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.962	0.964	28.438	0.020	0.020	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.073	0.052	28.739	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.003	-0.001	28.604	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.069	-0.032	28.540	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.763	-0.862	22.543	-0.076	-0.076	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.037	-0.007	24.631	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.831	-0.924	21.994	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.007	0.008	21.743	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.014	-0.003	23.341	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.008	0.011	26.032	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.062	-0.027	28.685	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.008	0.003	32.551	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.006	-0.022	30.892	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.024	0.028	30.692	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.001	0.006	23.565	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.022	-0.008	27.671	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.007	0.013	23.975	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.885	0.943	26.931	0.018	0.018	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.010	-0.004	27.295	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.020	0.005	26.503	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.014	0.025	28.744	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.012	-0.023	25.399	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.844	-0.931	27.853	-0.062	-0.062	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.018	0.003	27.519	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.068	-0.053	28.584	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.002	0.010	26.247	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.027	-0.015	27.314	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.830	-0.934	26.567	-0.046	-0.046	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.854	0.947	23.233	0.059	0.059	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.027	0.003	23.794	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.006	-0.013	18.731	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.007	-0.008	17.704	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.840	0.890	15.353	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.002	0.002	12.469	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.044	-0.023	12.668	0.012	0.012	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.923	0.952	6.855	-0.226	-0.226	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.872	-0.914	12.289	0.027	0.027	0.000	0.000	0.000	0.000

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